BEGIN IONS TITLE=CCMSLIB00004722107 PEPMASS=238.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV553002 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CS(=O)(=O)CC1=Nc2ccccc2OC1=O INCHI=InChI=1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3 INCHIAUX=DWVQVQMJQGSFRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722107 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722107 SCANS=1 107.033539 69.285713 107.05529 28.778225 116.053101 68.885872 116.075249 18.005953 117.307999 37.5 117.382889 16.595589 117.451317 20.568182 117.628052 28.470589 118.028297 2051.304443 118.039764 1565.753052 118.080292 34.049999 118.14534 32.969826 118.172165 10.471154 118.372871 25.0 118.382675 20.777779 118.403152 18.0 118.427757 5.5 118.58049 33.002453 119.844666 5.0 120.044144 28.40909 120.055626 13.011364 125.813583 14.889706 130.273987 13.595589 130.391785 14.446428 130.558701 21.125 130.695389 14.0 131.034729 6147.093262 131.047287 3700.193115 131.099121 66.23214 131.134155 43.333332 131.15744 16.799999 131.184189 46.363636 131.212936 19.005953 131.276703 28.259615 131.313995 29.644737 131.376373 32.08654 131.402054 44.520832 131.440186 30.09375 131.492035 31.328947 131.503311 24.360294 131.530487 30.529411 131.547897 8.035714 131.631622 14.160714 131.666214 13.041667 131.695572 15.076923 132.042511 3590.97583 132.056168 1888.122437 132.160446 42.25 132.182419 23.166666 132.214035 9.225 132.280319 9.8 132.413177 6.75 132.495331 11.05 132.779724 8.05 133.01033 6.375 133.62291 11.183824 134.212524 6.011364 144.040237 203.534088 144.078369 21.520834 145.282883 14.444445 146.057953 2422.211426 146.074585 1129.671875 146.127609 29.094696 146.367676 8.284091 146.426559 6.011364 146.536041 9.035714 146.645294 9.240385 146.970123 7.013889 147.852463 8.875 148.064499 37.511364 154.625137 38.002117 157.037537 82.84314 159.025177 54.003571 159.051575 27.002777 160.85112 14.1 172.980133 22.13587 174.05217 628.98938 174.070129 461.613434 174.109131 13.680555 174.128204 8.625 174.445114 10.0 175.022903 438.927612 175.038284 217.491562 175.063675 42.166668 175.082672 9.556818 175.326141 9.086538 175.644913 7.347222 175.759293 15.532895 187.755341 13.0 187.779175 27.002451 194.352158 26.440218 194.547241 27.367424 194.86705 23.765625 194.996307 1571.360107 195.013382 1068.03125 195.747009 49.338856 195.761322 32.941177 195.839508 8.0 197.5961 15.363636 199.291901 18.75 208.827927 8.0625 208.878098 5.083333 208.967712 11.778846 208.989075 7.25 209.920609 70.211845 209.935333 79.334259 210.020386 10769.508789 210.03656 7317.885742 210.167999 41.41346 210.220154 65.512497 210.248734 33.174999 210.29335 41.047619 210.311096 18.920454 210.33374 12.111111 210.361649 24.471153 210.382996 32.78125 210.436798 18.025 210.470078 65.019066 210.497513 19.375 210.522583 17.226852 210.586639 42.521553 210.607727 43.778847 210.656769 13.111111 210.742661 20.48077 210.787582 26.405001 210.837036 12.166667 210.909988 7.2 210.939606 5.160714 210.985107 27.200001 211.000275 34.490002 211.043015 6.160714 211.105209 55.760418 211.177078 11.102273 211.232788 53.111263 211.247253 20.111841 211.510971 15.125 211.561584 10.066176 212.017181 18.03125 212.032608 27.13587 212.292114 15.125 238.01445 2363.923828 238.032959 1529.854858 238.075989 58.266304 238.182281 6.013889 238.263336 8.45 238.316681 6.25 238.445419 5.160714 238.558273 13.020833 238.746368 20.003788 239.481476 10.027778 270.695709 14.291667 601.569458 40.281979 601.655396 5.0 729.934998 5.160714 762.011292 13.444445 1231.366577 35.81686 1383.391357 12.005435 1460.894043 8.035714 END IONS BEGIN IONS TITLE=CCMSLIB00004722108 PEPMASS=311.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV188296 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CNC(=O)C1Cc2ccccc2N1C(=O)Cc3ccc(F)cc3 INCHI=InChI=1S/C18H17FN2O2/c1-20-18(23)16-11-13-4-2-3-5-15(13)21(16)17(22)10-12-6-8-14(19)9-7-12/h2-9,16H,10-11H2,1H3,(H,20,23) INCHIAUX=DGMCJLTWFVDVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722108 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722108 SCANS=2 109.039886 54.054825 111.658997 8.035714 116.050461 123.532898 116.063278 76.360291 116.639481 31.0 118.068436 12.375 119.049858 66.25 135.024643 225.975433 135.036804 218.760345 135.080154 6.011364 139.655014 36.765625 144.044571 91.777916 160.248672 37.005951 160.274979 21.030405 175.089172 236.480774 175.118713 58.333332 175.15712 10.321428 183.034149 106.607658 198.035141 84.903061 198.09671 5.160714 207.769913 6.011364 252.005539 31.881098 259.023773 18.918478 259.062592 11.005953 282.382965 24.107759 311.086761 48.041668 311.122955 19.15 311.164734 533.631287 311.190277 264.534821 311.21521 106.125 311.273315 17.375 311.515808 38.461067 311.599487 15.408334 316.070007 26.055555 330.797119 18.285715 333.497986 19.225 495.097321 22.416666 789.541931 45.370369 791.536133 10.208333 812.670288 17.004629 1218.715454 14.532895 1545.728882 44.489864 1545.830322 6.041667 END IONS BEGIN IONS TITLE=CCMSLIB00004722109 PEPMASS=545.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV690028 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COC1=C(OCCCCOC2=CC=C(C3=NNN=N3)C=C2)C=C(C4=NN(C5CCCCCC5)C(C4(C)C)=O)C=C1 INCHI=InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) INCHIAUX=JPXAIORZGBCHIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722109 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722109 SCANS=3 104.023918 446.559784 104.037468 277.332184 104.33075 11.208333 104.454597 5.333333 105.031898 107.660156 118.026405 98.005951 118.047729 40.010418 119.051437 53.340279 131.356628 16.245001 132.030853 450.986176 132.045746 317.471161 132.087372 48.285378 132.371338 19.0 135.058578 70.107758 175.057953 413.185699 175.082001 254.673721 175.100815 59.070404 246.020706 35.001865 314.158752 360.411774 314.184692 190.828445 314.228241 17.444445 315.163971 377.279907 315.19281 200.439194 315.290192 6.0 315.368439 32.529411 315.407654 18.111111 315.803131 34.32143 329.17926 234.178574 329.235321 18.322369 350.317749 9.142858 363.150055 41.5 377.923065 15.025 512.860352 36.142857 517.278931 194.175827 517.327271 45.669445 518.208008 10.125 541.667908 22.875 541.724854 7.009615 541.812195 19.020834 541.962891 26.521551 541.984619 22.694445 542.036316 17.066177 542.339294 18.285715 542.416992 5.0 542.700867 11.408334 544.257935 7.0 545.290283 5096.507324 545.444824 56.391304 545.500549 25.1 545.591431 39.692307 545.615295 40.44643 545.678955 57.083332 545.719788 23.003204 545.768555 26.004999 545.809204 18.015625 545.922974 31.002274 545.979858 29.004032 546.01239 39.00893 546.190674 12.075 546.215637 28.246952 546.274902 28.454546 546.311584 12.675 546.353882 41.037037 546.492126 9.075 546.585693 32.5 546.63855 10.027778 546.695496 14.045 546.931885 7.25 549.684814 14.019231 743.933105 16.017857 END IONS BEGIN IONS TITLE=CCMSLIB00004722110 PEPMASS=364.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688798 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CS(=O)(=O)c1ccccc1C(=O)N(Cc2ccccc2)c3ccccc3 INCHI=InChI=1S/C21H19NO3S/c1-26(24,25)20-15-9-8-14-19(20)21(23)22(18-12-6-3-7-13-18)16-17-10-4-2-5-11-17/h2-15H,16H2,1H3 INCHIAUX=ONKXTQWTNUGHTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722110 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722110 SCANS=4 108.730698 9.875 115.001884 19.094696 115.973862 10.208333 136.6362 5.333333 155.007309 61.121269 180.252472 10.471154 180.992676 1231.216309 181.013123 483.463226 181.067932 9.0 181.089279 7.041667 181.118912 22.961956 181.220383 9.0 181.248489 9.075 181.416046 19.674999 181.759354 5.0 182.096527 338.188812 183.202148 46.44643 183.216248 83.107269 185.832947 8.333333 188.886703 6.011364 189.240692 6.011364 201.749908 19.266666 215.721909 17.083334 255.373123 25.15 268.042145 73.339287 268.057678 90.438408 284.533844 5.5 294.655396 33.281979 295.839935 15.008333 296.258698 50.141304 296.292694 13.322369 300.131775 48.484848 301.64978 23.041666 321.757477 13.090909 325.006958 42.45153 325.049957 12.027778 346.084106 148.340271 346.111359 72.387817 346.155609 5.0 364.097595 208.287979 364.133148 47.670456 364.855042 8.041667 371.706573 31.367424 372.051453 127.46154 372.107422 7.041667 438.948883 52.547298 477.539398 21.0 477.584991 13.0 492.000214 19.011364 537.323425 25.0 562.687622 22.222221 825.631958 5.0625 878.751465 90.987701 878.82135 26.455645 903.727539 6.75 904.870056 135.819717 904.941101 41.32143 905.003906 11.0 1093.815063 17.405001 1095.656738 20.160715 1208.912476 112.349998 1209.029419 15.225 1384.576416 6.0625 1415.937256 11.25 1441.355957 117.349136 1502.913086 8.875 END IONS BEGIN IONS TITLE=CCMSLIB00004722111 PEPMASS=331.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676539 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(NCCc1c[nH]c2ccccc12)C3=Cc4ccccc4OC3=O INCHI=InChI=1S/C20H16N2O3/c23-19(16-11-13-5-1-4-8-18(13)25-20(16)24)21-10-9-14-12-22-17-7-3-2-6-15(14)17/h1-8,11-12,22H,9-10H2,(H,21,23) INCHIAUX=DUDOVKSOMFTHKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722111 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722111 SCANS=5 104.750313 18.014706 117.032028 928.909241 117.044678 578.972412 117.07795 35.173077 117.104485 7.225 117.514839 16.049999 144.042023 357.576569 144.057251 252.633072 145.02713 1018.11615 145.040848 677.943481 145.071457 31.375 145.089508 19.005953 145.107697 5.083333 145.128571 6.25 145.271149 5.0 145.409607 14.125 145.472549 13.005 185.071915 90.57341 188.027283 41.632812 202.046768 20.25 501.359497 5.0 1494.81189 11.556818 END IONS BEGIN IONS TITLE=CCMSLIB00004722112 PEPMASS=384.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676526 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(cc1)c2cc(NC(=O)c3ccc(F)cc3Cl)ccc2OC INCHI=InChI=1S/C21H17ClFNO3/c1-26-16-7-3-13(4-8-16)18-12-15(6-10-20(18)27-2)24-21(25)17-9-5-14(23)11-19(17)22/h3-12H,1-2H3,(H,24,25) INCHIAUX=RWSCJEILSRMTEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722112 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722112 SCANS=6 128.987778 981.823059 128.999344 692.407898 129.032486 35.041668 129.298737 12.086538 129.375458 69.880951 129.401611 22.022728 129.536209 10.125 224.064056 146.471405 224.088684 45.066666 224.1091 16.25 225.0401 310.84967 225.068344 109.664154 226.0793 48.375 226.108292 24.289286 238.83223 8.0 238.849991 9.8 239.405167 14.5 239.440155 6.0 240.062546 2049.442871 240.124847 22.041666 240.162109 5.025 240.215973 11.0 240.248337 21.045 240.404648 25.089285 254.077927 90.008331 254.134338 13.595589 318.049683 310.573425 318.081696 173.000565 318.143768 10.208333 318.383698 11.920455 333.102753 71.055183 354.029602 746.242188 354.052185 512.052612 354.437897 17.0 354.680298 7.009615 356.005005 19.038794 365.423492 14.285714 365.466766 5.013889 366.781097 17.818182 366.811707 31.351744 366.858765 24.142857 366.893311 30.222826 366.944855 14.148809 366.984833 13.322369 367.058929 13.025 367.164795 10.142858 367.231445 6.013889 367.251465 5.017857 367.360077 21.225 369.056335 7152.796387 369.207489 33.210526 369.220978 25.266304 369.247589 15.25 369.276184 40.450001 369.315857 8.166667 369.428345 16.408333 369.493988 83.267548 369.52356 54.227272 369.595154 29.022728 369.655762 37.487904 369.731354 26.568182 369.775909 53.291668 369.843109 13.595589 369.89624 8.0625 369.969818 11.240385 370.097107 19.076923 370.271118 5.0 370.307251 18.777779 370.371552 17.004629 370.833649 12.053572 371.40329 5.083333 371.767914 12.375 381.698608 9.8 382.908966 7.2 383.208588 11.059211 384.076202 1544.692139 384.097595 974.710999 384.414734 33.458332 384.474426 8.5625 384.58609 93.254517 384.988739 46.107456 385.29538 17.004032 385.466187 8.284091 385.992218 28.09375 655.984558 15.482142 END IONS BEGIN IONS TITLE=CCMSLIB00004722113 PEPMASS=251.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV053220 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=O)COc1ccc(cc1)c2ccc(cc2)C#N INCHI=InChI=1S/C15H12N2O2/c16-9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)19-10-15(17)18/h1-8H,10H2,(H2,17,18) INCHIAUX=NGIGVHXUCKGXDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722113 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722113 SCANS=7 117.063385 15.090909 154.508774 39.00658 155.974289 25.35 171.713409 10.375 192.954025 13.225 193.073502 1101.084961 193.089798 858.451355 193.130951 30.361111 193.236603 12.920455 193.257538 6.225 193.326508 11.0 193.39888 15.0 193.62149 18.014706 194.055756 71.415001 194.101028 7.0 195.94722 25.680555 207.18277 14.0 208.072922 886.741943 208.091522 389.340912 208.125244 53.059212 208.350357 5.333333 234.054138 190.172073 234.11998 29.038462 234.316986 6.013889 251.099823 123.729797 251.121918 27.022058 551.351746 25.556034 985.147278 9.284091 END IONS BEGIN IONS TITLE=CCMSLIB00004722114 PEPMASS=379.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676476 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(OCc3cc(C)cc(C)c3)ccc12 INCHI=InChI=1S/C23H24O5/c1-13-9-14(2)11-17(10-13)12-27-20-7-5-18-15(3)19(6-8-21(24)25)23(26)28-22(18)16(20)4/h5,7,9-11H,6,8,12H2,1-4H3,(H,24,25) INCHIAUX=ZJNZAYMYKXAYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722114 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722114 SCANS=8 149.058182 94.725914 149.085037 25.367647 149.610046 27.803572 188.04921 39.266666 188.075912 114.390808 188.099045 57.299999 198.679214 9.166667 200.064468 29.556818 200.526337 16.9 201.052063 1793.960083 201.06633 956.937988 201.121796 36.322369 201.23259 13.595589 201.375534 14.4 201.410095 13.005 201.464554 12.013889 201.536255 7.25 202.260162 28.390625 202.289886 10.0 202.894073 11.321428 215.073547 33.235294 216.071198 281.79422 216.096069 105.264473 216.15625 6.125 216.233307 19.307692 216.29982 9.086538 216.356094 25.473684 216.38681 6.05 216.415176 6.0 241.121826 64.734756 267.136261 70.08654 291.195953 54.422413 307.130615 127.504807 307.15387 96.880211 319.132721 14.4 333.539429 5.375 335.107422 7.0 335.162048 403.794434 335.182831 200.473801 335.222046 37.375 335.317596 12.006579 335.413116 8.284091 335.47052 8.041667 335.60434 21.005953 339.932922 23.107759 379.153107 202.510208 379.19574 85.51519 379.223083 30.0 380.396027 11.005953 380.701416 17.13587 631.661316 32.728447 631.712891 23.07622 826.526672 5.025 1161.051025 9.0 1509.00354 14.291667 1509.044189 18.125 END IONS BEGIN IONS TITLE=CCMSLIB00004722115 PEPMASS=318.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV202458 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(OC(C)C(=O)Nc2ccc(Cl)cc2C)cc1 INCHI=InChI=1S/C17H18ClNO3/c1-11-10-13(18)4-9-16(11)19-17(20)12(2)22-15-7-5-14(21-3)6-8-15/h4-10,12H,1-3H3,(H,19,20) INCHIAUX=SZTJJANUFCDKIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722115 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722115 SCANS=9 106.040901 49.408333 106.065521 16.0 107.413361 27.173914 107.492699 18.006578 107.516815 18.450001 107.540039 30.164474 107.557526 9.2 107.593719 8.008333 107.673134 58.595238 107.87886 19.0 108.019096 18454.152344 108.031708 10361.367188 108.090973 115.125 108.110641 58.0 108.133881 54.5 108.152351 41.025002 108.177979 51.580357 108.192421 44.778847 108.20475 62.657894 108.236313 50.246952 108.26004 43.012501 108.276825 34.030407 108.297882 43.408333 108.32048 85.016792 108.355446 19.211206 108.413414 63.020832 108.435165 44.130318 108.458206 50.791668 108.477203 10.680555 108.501389 21.160715 108.523361 11.017858 108.562996 30.321808 108.584747 52.001923 108.61013 52.365261 108.634361 7.5625 108.6474 15.680555 108.671768 7.347222 108.838661 50.274349 108.972992 8.041667 108.994781 25.015625 109.056007 7.0 109.092682 10.375 109.254822 12.25 109.26757 14.694445 109.329216 13.444445 109.394669 12.0 109.4711 7.0 109.664101 11.0 109.74437 8.086538 111.054024 49.846153 111.063873 72.015381 111.452827 5.160714 115.073738 30.002119 121.543823 16.173077 122.127502 6.011364 122.315964 12.0 122.367035 46.894737 122.389183 19.75 122.466263 10.375 122.493561 12.571428 122.531372 11.059211 122.539223 26.041666 122.593147 23.165541 122.611801 50.388157 122.622864 16.892857 123.042969 13435.521484 123.055794 8276.671875 123.105385 219.444962 123.142654 49.094696 123.166374 51.489864 123.207123 46.5625 123.221825 38.007355 123.240326 44.05357 123.264275 46.889706 123.275887 22.011906 123.317558 24.0 123.326736 31.07622 123.3498 23.532894 123.391594 26.013889 123.418846 17.053572 123.440819 40.047619 123.467522 24.142857 123.523804 17.041666 123.550285 17.016666 123.565758 30.40909 123.593697 10.083333 123.612167 12.005953 123.639236 46.002777 123.662453 17.0 123.752411 48.011906 123.818756 37.125 123.844086 9.075 123.916649 10.5625 123.983772 9.240385 124.030251 20.089285 124.12336 25.0 124.367508 10.125 124.853027 35.172871 125.915703 7.041667 126.264771 10.666667 134.022842 74.4375 136.047913 127.563965 136.067917 51.243244 136.199829 5.5 139.288605 26.644737 139.31427 13.0625 139.378952 65.641991 139.46521 7.0 139.662476 14.225 139.962769 19.0 140.024261 11811.769531 140.037811 7754.255371 140.09259 157.028564 140.15802 31.041666 140.185013 95.489815 140.215622 42.326614 140.244171 14.225 140.259262 18.0 140.275742 22.052631 140.304855 14.408334 140.337387 38.881096 140.391144 27.289286 140.416611 37.3125 140.473602 19.006578 140.490112 38.0 140.518951 30.037037 140.551926 7.05 140.610458 26.666666 140.63858 9.041667 140.655075 15.053572 140.71698 42.044014 140.73761 28.011364 140.77121 14.78125 140.791275 11.0 140.811905 7.0 140.869705 7.05 140.944855 7.041667 141.009338 1540.72168 141.022217 1354.558105 141.072189 26.009615 141.123154 26.205 141.1465 21.013159 141.159027 12.166667 141.220901 24.036291 141.287064 11.011364 141.315796 13.05 141.336243 17.166666 141.464935 12.008333 141.502167 11.0 141.837509 5.013889 141.937027 15.125 142.443146 11.208333 142.468048 9.0 145.448288 8.284091 145.465118 5.0 152.024994 98.635567 152.050812 18.363636 157.267578 10.066176 158.23613 5.160714 159.066956 189.009094 159.0923 46.013889 161.046432 230.004623 161.068085 96.160004 161.259476 7.5625 161.463348 16.53125 162.027527 2349.066406 162.043884 1027.480591 162.083923 30.0625 162.099304 21.625 162.129868 12.008333 162.205185 25.058823 162.231644 6.25 162.267212 27.515244 162.28212 38.36842 162.310623 19.25 162.34256 9.166667 162.420441 8.45 162.436218 16.408333 163.042374 72.315788 163.052505 115.391273 163.083664 18.375 163.296997 10.321428 164.829803 25.006578 166.00267 224.420166 166.030258 81.004807 166.04747 68.484848 169.65741 19.568182 175.095154 8.102273 176.026962 708.94519 176.08815 46.206635 176.197845 13.444445 176.22673 9.075 176.356064 32.107456 176.379166 15.125 176.43692 7.875 176.485336 8.166667 177.052139 4316.15625 177.068481 2248.196533 177.127808 42.190475 177.165497 33.625 177.241119 20.892857 177.287445 28.013889 177.341492 30.002659 177.364655 6.0 177.389786 17.148809 177.410995 22.174999 177.545395 8.0 177.573212 19.1875 177.643204 12.675 177.740143 6.125 177.750397 20.416666 178.413315 5.0625 179.041183 18.007353 179.446411 9.009615 180.017197 139.621552 180.042877 50.080128 180.366333 12.0 192.911224 11.005953 192.940216 10.008333 193.017548 12.008333 193.143372 9.284091 193.172241 41.90369 193.199997 18.225 193.399567 27.173914 194.035049 6328.458496 194.050278 4022.166748 194.140121 39.157051 194.187302 59.669445 194.216263 46.900864 194.242325 13.111111 194.300491 24.640152 194.319901 19.266666 194.361389 75.290253 194.387802 36.149391 194.419647 23.036291 194.455719 15.00463 194.484818 14.183824 194.516571 52.72794 194.543518 53.266666 194.590225 22.200001 194.677994 12.083333 194.737183 16.071428 194.866989 12.25 195.046173 68.056252 195.078568 8.333333 195.210831 14.086538 195.247284 5.0 195.687881 19.799999 195.80098 27.125 198.252045 8.125 202.617004 10.086538 207.065414 40.926281 207.098358 32.142857 210.047607 30.035715 210.776932 6.25 229.784012 28.6875 229.80249 37.072582 229.888596 10.125 231.045151 4224.599609 231.160767 11.011364 231.207458 34.054825 231.286819 15.363636 231.345016 24.0 231.413803 11.125 231.452347 17.125 231.48262 10.086538 231.519653 9.075 232.254898 12.125 241.483749 7.375 246.068253 2635.824707 246.136108 57.461067 246.172562 27.961956 246.212769 10.008333 246.245377 15.625 246.28363 18.0 246.373947 24.225 246.726929 15.889706 288.072449 77.35714 288.507507 18.375 290.081604 9.03125 292.577576 31.556818 292.603851 13.45 301.325531 26.326923 303.059998 642.49231 303.085419 286.104279 303.124298 15.006579 303.172943 21.875 303.542389 13.090909 318.087494 751.835205 318.108612 523.605591 318.162689 16.008333 319.136139 64.71196 325.158569 15.041667 332.806122 41.55682 424.731384 50.097561 650.731873 10.066176 808.027649 91.13636 808.10675 5.160714 1245.565674 159.141312 1245.646118 54.023254 1372.438354 69.115509 1645.971436 52.153847 END IONS BEGIN IONS TITLE=CCMSLIB00004722116 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676431 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1Cl INCHI=InChI=1S/C17H16ClNO3/c1-11-6-7-12(8-14(11)18)19-17(20)9-13-10-21-15-4-2-3-5-16(15)22-13/h2-8,13H,9-10H2,1H3,(H,19,20) INCHIAUX=YKVNWOQRTGVUNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722116 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722116 SCANS=10 108.021225 784.901123 108.032425 684.661194 108.048851 143.066666 108.091629 7.25 108.115341 18.107759 108.448402 57.086269 108.471291 37.57143 108.484795 26.4 108.499596 25.125 108.518562 35.889706 108.553917 30.013889 108.588989 113.164474 108.611069 53.125 108.636681 34.025002 108.658623 21.125 108.680382 20.01923 108.762985 14.008333 108.792831 40.573978 108.833389 68.48214 108.849693 35.160713 108.943451 11.75 108.969666 18.480263 108.985359 12.013889 109.00061 51.041668 109.031738 58061.5 109.227692 58.847107 109.261177 101.542908 109.311203 53.670567 109.331467 31.406746 109.361038 29.200001 109.394318 77.586166 109.43689 37.154411 109.463371 45.178192 109.496185 52.875 109.519142 41.735294 109.536964 95.794914 109.552757 39.150002 109.572502 64.020454 109.600479 21.742138 109.618195 41.837612 109.643639 42.013889 109.687683 83.303574 109.705261 47.788914 109.727402 43.007576 109.745735 15.360294 109.807632 42.299999 109.822342 27.969828 109.876869 21.028847 109.927864 25.240385 109.966774 15.889706 109.986298 14.083333 110.022652 11.111111 110.066689 6.160714 110.134155 67.0 110.157845 37.072674 110.219925 41.019737 110.238182 46.325001 110.278366 11.025 110.380684 11.03125 110.446487 8.041667 110.484764 7.041667 110.50827 12.284091 110.526939 9.0 110.567169 8.086538 110.717255 10.125 110.783943 14.008333 110.828613 26.645 110.960419 46.923077 110.980927 27.069445 111.002914 10.0 111.118317 14.291667 111.20829 22.446428 111.270645 6.017857 111.698746 6.011364 112.330048 15.019231 112.48127 18.100807 112.891212 25.803572 113.305565 7.041667 115.325294 8.0 117.513664 10.006579 121.959793 7.0 140.0224 60.289474 140.042206 23.017857 140.055161 8.45 164.023743 362.651031 164.046097 176.050369 164.081833 12.0 175.038498 16.208334 206.033646 273.335052 206.054688 213.179199 206.172974 10.125 208.052353 58.447289 297.239044 48.125 319.376984 6.011364 377.668182 12.0 489.009399 8.45 522.504211 19.038794 902.927124 17.066668 1310.512451 55.0051 1326.707642 19.375 END IONS BEGIN IONS TITLE=CCMSLIB00004722117 PEPMASS=318.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676379 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cccc(OCC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C15H13BrO3/c1-18-13-3-2-4-14(9-13)19-10-15(17)11-5-7-12(16)8-6-11/h2-9H,10H2,1H3 INCHIAUX=GUQQRONYLHFUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722117 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722117 SCANS=11 105.031227 62.125 108.031944 69.734695 121.026711 1135.040405 121.040573 627.706726 121.094826 5.375 121.139267 22.23077 121.165657 18.107759 136.204163 7.5625 163.038025 49.160713 180.054199 28.670454 200.972824 8.0 224.043686 411.172791 224.067352 150.447311 224.117569 6.125 224.431625 15.347222 224.492538 42.209999 224.565704 16.048914 301.970245 10.125 302.222748 26.694445 302.375397 9.007353 302.562988 34.708332 302.677979 5.0 303.495636 35.884804 303.96991 1982.755615 303.989777 1017.5 304.089874 14.148809 304.241547 15.0 304.402374 12.125 304.769714 27.515244 318.994537 346.915833 319.078766 5.0 319.196747 8.008333 319.681915 13.25 319.899658 13.164474 680.595459 8.25 763.673462 10.0 1398.39978 5.013889 END IONS BEGIN IONS TITLE=CCMSLIB00004722118 PEPMASS=583.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV690027 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COC1=C(OCCCCOC2=CC=C(C3=NNN=N3)C=C2)C=C(C([C@@H]4[C@H]5CC=CC4)=NN(C6CCCCCC6)C5=O)C=C1 INCHI=InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1 INCHIAUX=DNDNLFXKQSTINI-WUFINQPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722118 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722118 SCANS=12 158.106918 9.225 159.077423 62.520832 175.05809 91.000885 175.080673 26.002659 267.440063 7.5625 267.46991 7.0 364.21582 10.007353 402.177795 21.19758 415.16568 46.322369 430.196716 25.3125 430.222717 27.072674 512.290466 29.16 527.32074 11.0 583.30072 1776.489502 583.515015 7.347222 583.548096 22.487904 583.783752 6.025 583.985229 26.760136 584.044067 15.204545 584.254272 20.185606 584.303223 25.75 584.732788 12.284091 587.924622 12.892858 593.721619 14.225 END IONS BEGIN IONS TITLE=CCMSLIB00004722119 PEPMASS=308.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV019189 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc2c(NC(=O)C23NN=C(S3)c4ccccc4)c1C INCHI=InChI=1S/C17H15N3OS/c1-10-8-9-13-14(11(10)2)18-16(21)17(13)20-19-15(22-17)12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,18,21) INCHIAUX=PEVGVQUYBNMZTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722119 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722119 SCANS=13 117.045898 119.002777 120.046692 119.211266 133.006363 125.319618 133.027191 51.274349 135.335159 9.166667 135.356537 6.011364 135.49823 15.076923 135.530762 15.28125 136.02121 5771.0 136.085175 80.594139 136.151001 22.235294 136.175369 7.25 136.220291 12.164474 136.264694 19.03409 136.272812 21.185606 136.33783 5.025 136.398743 32.05682 136.423004 29.416666 136.473892 13.148809 136.711807 35.450001 136.780518 30.004311 136.890701 37.5 136.935593 10.006579 138.39328 17.520834 138.60997 20.521551 140.047043 16.0 158.059967 80.643654 158.324402 24.125 163.277695 16.321428 171.05368 57.371952 171.067001 69.758492 172.224747 7.0 173.070816 2811.660156 173.141556 44.761364 173.212326 5.0625 173.258194 30.19758 173.317642 26.0625 173.73468 35.083332 173.803467 15.020833 173.958679 10.083333 174.034012 125.125 174.057556 49.719341 175.039413 54.0 175.056503 35.367424 175.200546 29.556818 202.028534 96.266129 202.055237 31.09375 205.040085 133.334061 205.051422 95.673615 205.07309 37.077587 205.631454 12.005435 218.112595 76.147537 219.189102 139.08046 219.234116 6.05 220.107574 406.65802 220.129044 150.551132 220.503113 8.008333 246.086472 50.510246 247.204468 14.00463 252.080032 304.161011 252.099258 188.04892 252.146317 9.03125 252.212631 19.045 252.499985 14.005953 252.516602 27.030405 252.540024 34.281979 252.95903 15.4 278.283356 10.5625 278.331696 14.019231 279.371277 20.160715 280.043915 52.049999 280.079102 2675.125 280.145782 72.081665 280.224365 17.625 280.249908 39.926281 280.282349 10.125 280.303131 9.041667 280.331848 20.446428 280.360992 10.0 280.399902 21.125 280.43103 41.058823 280.599854 26.043478 280.611572 21.642857 280.727997 10.066176 280.751404 29.321808 280.780548 28.541666 280.839081 11.025 280.945801 24.008333 280.978088 8.25 307.430817 25.069445 308.082947 124.279999 708.161987 68.092888 998.124512 7.347222 END IONS BEGIN IONS TITLE=CCMSLIB00004722120 PEPMASS=471.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV687800 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3 INCHIAUX=WDQPAMHFFCXSNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722120 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722120 SCANS=14 110.646683 9.0 110.995605 117.391304 111.034927 12.0 111.166939 17.036291 285.813019 10.075 317.078522 38.450001 318.095367 12.053572 344.101562 190.016922 344.127411 38.018444 359.102051 600.887939 359.128052 298.161194 359.211426 6.225 359.374847 16.1875 359.781494 12.446428 415.055878 62.100807 463.206116 19.113636 468.245819 18.777779 469.689362 19.560184 471.117554 1046.154053 471.224091 11.333333 471.268646 8.225 471.387268 22.165541 471.425049 13.053572 471.516785 18.321428 471.606079 31.720589 472.135345 9.03125 472.331146 12.471154 472.558777 16.0 1014.945496 59.135868 END IONS BEGIN IONS TITLE=CCMSLIB00004722121 PEPMASS=385.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV020321 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccccc1C(C)NCC(=O)Nc2cc(ccc2Cl)C(F)(F)F INCHI=InChI=1S/C18H18ClF3N2O2/c1-11(13-5-3-4-6-16(13)26-2)23-10-17(25)24-15-9-12(18(20,21)22)7-8-14(15)19/h3-9,11,23H,10H2,1-2H3,(H,24,25) INCHIAUX=CWUXCWWBIHLQNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722121 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722121 SCANS=15 110.883232 6.125 112.983078 221.083328 113.007515 46.030407 113.028313 5.0625 113.07399 31.336111 120.131714 10.471154 130.929855 20.025 137.058899 40.273647 140.889435 13.0 154.970947 48.601665 154.984344 49.739754 155.300354 8.025 158.020935 38.080128 164.070374 30.840117 174.755417 18.005953 176.054733 37.884804 178.981232 90.368179 184.044037 23.066668 192.644119 11.111111 193.997009 367.37674 194.042297 19.0 194.277252 20.454546 194.688705 8.680555 196.726578 14.291667 196.739807 8.333333 235.345108 8.0 236.281357 20.375 236.312103 13.1 241.852615 10.066176 246.959579 6.0 248.960312 106.695511 248.980515 60.700001 249.612747 8.035714 251.017288 115.833336 251.03833 62.25 251.068527 7.125 277.029724 29.200001 277.449249 5.0 278.037811 32.0 307.386169 13.020833 315.097839 36.009617 328.570068 14.25 336.51358 14.4 349.120392 83.633774 354.719147 11.066176 358.523041 27.0 358.555969 25.002777 382.757996 16.9 382.836914 12.375 382.868896 37.564026 382.895782 25.28125 382.980774 9.142858 383.255646 20.038794 383.589447 5.0625 384.498993 20.777779 385.015472 29.575001 385.089447 4850.600098 385.111725 3126.221924 385.221985 31.657608 385.30011 59.820312 385.369873 34.0 385.404022 41.151119 385.443512 36.083332 385.513306 14.0 385.547455 21.006578 385.661285 26.083334 385.684082 10.041667 385.75177 16.1 385.800262 38.102272 385.874603 28.083334 385.932373 29.900862 385.9711 8.041667 386.061829 15.556818 386.236633 5.333333 386.453003 6.75 387.688965 7.025 387.709076 15.004311 387.963318 20.360294 388.233307 11.125 391.306885 7.0 506.996704 10.347222 578.744812 12.240385 628.651855 14.204545 784.920349 24.066668 805.100342 8.680555 950.811157 10.2 994.97168 29.0 995.037476 6.125 1021.148865 22.132353 1036.034058 17.102272 1113.043701 129.429504 1113.111572 44.027779 1113.235229 5.013889 1118.736694 42.50893 1118.77124 77.105934 1274.708374 6.0 1415.94043 9.8 1510.116577 49.482143 1658.290283 6.0 1670.789429 14.8 1682.06189 9.075 END IONS BEGIN IONS TITLE=CCMSLIB00004722122 PEPMASS=366.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV006239 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Brc1ccc2NC(=O)C3(NCCc4c3[nH]c5ccccc45)c2c1 INCHI=InChI=1S/C18H14BrN3O/c19-10-5-6-15-13(9-10)18(17(23)22-15)16-12(7-8-20-18)11-3-1-2-4-14(11)21-16/h1-6,9,20-21H,7-8H2,(H,22,23) INCHIAUX=PNLXNAGKABBCNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722122 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722122 SCANS=16 116.049957 49.972973 141.055023 36.003204 169.070847 10.75 169.958084 33.0625 195.938004 16.125 210.230118 6.75 222.971405 25.027439 235.714737 16.225 236.962875 150.195129 236.977264 126.365257 237.003754 29.11574 238.97876 34.02206 248.973877 55.224998 285.640839 26.541666 286.100708 478.938812 286.371887 9.011364 286.731201 8.284091 311.020355 43.367424 323.015015 357.995422 323.035034 326.049927 323.109741 7.05 323.15976 10.0 323.26297 6.75 323.298218 18.5 323.989929 214.334091 324.029419 61.129032 336.815887 10.208333 336.994202 764.806091 337.07132 18.148809 337.294891 14.03125 337.326843 7.446429 337.627228 27.025 337.678375 10.0 337.934143 18.245001 337.990356 232.504166 338.02475 752.599792 338.046265 351.892853 338.116425 12.125 338.218781 7.375 338.279572 18.005434 338.368927 12.166667 338.407562 24.157051 338.632446 14.041667 338.669189 9.556818 338.707916 15.796053 339.002838 82.64006 339.034882 42.055557 348.00705 149.328308 348.033112 106.810974 348.062347 25.012501 363.628143 15.625 363.647858 28.00255 363.974335 6.446429 364.009521 6.625 364.167297 19.654411 364.256104 5.0 365.055664 14.4 365.934845 17.226852 366.022339 4157.878418 366.045288 2943.410156 366.176453 41.289288 366.248901 46.469444 366.268768 22.778847 366.333008 21.004629 366.353882 21.102272 366.403137 43.923077 366.492828 20.076923 366.530548 22.892857 366.564636 14.1 366.612305 29.094696 366.646027 10.009615 366.692841 9.375 366.746094 11.013889 366.772614 15.045 366.812592 19.045 366.855042 15.408334 367.579468 33.007355 368.126404 5.160714 368.85434 26.100807 1452.099731 18.100807 1596.961548 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00004722123 PEPMASS=384.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV020591 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)C(NC(=O)Cc1cccc2ccccc12)C(=O)Nc3cccc(c3)C#N INCHI=InChI=1S/C24H23N3O2/c1-16(2)23(24(29)26-20-11-5-7-17(13-20)15-25)27-22(28)14-19-10-6-9-18-8-3-4-12-21(18)19/h3-13,16,23H,14H2,1-2H3,(H,26,29)(H,27,28) INCHIAUX=UAAVHVCHWGLFDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722123 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722123 SCANS=17 104.2854 12.041667 114.334946 12.005435 115.028542 76.112656 115.066208 13.048913 116.360031 13.059211 116.521454 19.446428 116.763115 11.321428 116.897041 9.142858 117.045143 6471.169922 117.120056 47.0 117.175797 10.03125 117.206276 53.157051 117.229149 28.0 117.262428 32.00338 117.292587 10.240385 117.345352 31.680555 117.369278 25.083334 117.398178 48.049419 117.487709 19.013889 117.541367 18.0 117.594177 13.148809 117.695961 9.375 118.024658 84.001312 118.047325 32.583332 118.062447 11.03125 118.085129 15.0 122.734589 23.112499 122.746155 37.048077 124.056244 36.224998 140.53009 9.240385 141.06694 595.284729 141.081024 345.088379 141.103928 89.058823 141.314713 8.284091 141.480179 8.2 151.127823 49.881668 151.14064 74.423729 154.5578 22.5 157.065613 28.173914 167.064758 28.011364 173.094238 13.022727 174.06572 79.349998 174.097 19.78125 179.095551 51.209301 199.031754 69.005951 199.056213 50.598404 199.104858 55.005001 199.217819 33.136364 199.295792 10.125 204.606903 11.083333 212.523758 9.075 213.442581 12.5 213.589981 9.0625 214.272003 12.053572 214.390228 58.172871 214.49678 9.556818 214.656418 19.160715 214.766037 60.278408 214.81134 27.083334 214.834946 34.44643 214.860931 45.816666 214.88353 30.336111 214.9245 51.375 214.955399 55.670456 214.996063 114.213387 215.019913 72.321426 215.090485 43.113636 215.123795 38.025002 215.154648 77.346153 215.183777 57.456898 215.220444 72.380951 215.291702 24.003048 215.386032 23.5 215.459839 15.102273 215.514542 25.480263 215.53476 39.0 215.562332 42.57143 215.598083 17.107759 215.618774 12.892858 215.700256 15.1 215.735809 11.408334 215.75647 21.487904 215.783234 17.375 215.827866 8.035714 215.893951 68.308762 215.911407 111.114128 215.940475 24.210526 216.001801 56.982559 216.02739 47.026318 216.073547 192.449905 216.112274 75399.796875 216.130341 46411.03125 216.412369 113.954544 216.491989 97.381996 216.535004 80.380775 216.563248 148.440811 216.583038 101.003098 216.610489 61.15514 216.641068 230.581512 216.715164 167.429886 216.736481 119.48278 216.765244 115.6875 216.842331 102.188095 216.919174 107.759216 216.953201 78.261566 216.982819 42.875992 217.013306 16.190388 217.063049 57.005951 217.082352 37.808872 217.11911 61.002453 217.153915 28.880041 217.183502 30.778225 217.23468 13.095983 217.292755 32.816666 217.322998 29.010416 217.384537 19.0 217.424667 29.066177 217.49231 59.837208 217.545258 21.361111 217.594498 29.728449 217.62056 16.007353 217.641068 16.008333 217.661346 10.017858 217.698212 22.625 217.721176 21.777779 217.769409 14.019231 217.795074 26.408783 217.857056 10.160714 217.887497 17.204546 217.938858 25.0625 217.960861 18.75 218.015869 25.226852 218.031143 14.0625 218.077591 25.375 218.11351 12.111111 218.175171 11.011364 218.22142 31.695652 218.283096 29.761906 218.313934 9.142858 218.43219 24.107759 218.535172 29.083334 218.555603 8.45 218.591599 33.069443 218.68251 27.450001 218.715332 10.375 218.911865 45.125 218.967239 14.005 218.992691 20.25 219.029022 12.005435 219.101059 29.603571 219.126862 30.061274 219.175766 22.242647 219.351288 27.148809 219.4617 34.387821 219.626678 12.0 219.719498 14.048913 220.13739 25.432142 220.281952 8.013889 222.124588 398.405273 222.144272 174.024994 222.196548 16.053572 223.783142 8.0 223.905945 26.049999 224.098602 14.1 226.804428 9.035714 230.513168 10.208333 238.120834 91.281914 240.874039 16.266304 241.154922 12.011364 241.171097 8.035714 242.093765 1229.734497 242.170029 29.455645 242.231155 30.799999 242.499817 8.45 249.958847 21.028847 250.371628 14.532895 264.719879 23.027779 265.098846 29.041666 265.551361 13.148809 266.118378 1266.911377 266.243469 25.246952 266.493286 12.360294 266.623718 19.005953 266.993774 31.191177 267.124054 11.006579 285.099945 10.0 345.391754 58.047413 345.411102 54.111263 384.167633 893.348511 384.191406 482.174988 384.257263 33.473682 384.339111 31.102272 384.393677 20.0 384.693848 36.235294 384.878113 11.0 384.987518 9.284091 385.102539 10.006579 387.702026 11.0 423.635681 33.75 423.675079 21.005953 423.704132 14.694445 631.060669 63.140625 698.685059 8.45 808.004333 27.778225 884.481873 9.0 911.114258 10.0 1088.35498 11.111111 1194.952148 12.0 1604.058105 19.692308 END IONS BEGIN IONS TITLE=CCMSLIB00004722124 PEPMASS=414.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV020512 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc(Oc2ccc(NC(=O)CNc3ccccc3N4CCCC4=O)cc2)cc1 INCHI=InChI=1S/C25H25N3O3/c1-18-8-12-20(13-9-18)31-21-14-10-19(11-15-21)27-24(29)17-26-22-5-2-3-6-23(22)28-16-4-7-25(28)30/h2-3,5-6,8-15,26H,4,7,16-17H2,1H3,(H,27,29) INCHIAUX=HKHQUVIRHHPUQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722124 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722124 SCANS=18 102.465675 13.1 107.033646 29.0 107.055244 7.0 115.023689 8.041667 169.073242 124.389465 169.102921 24.816668 175.099548 64.290909 197.316422 29.469444 197.335968 5.0 198.092453 126.122475 198.104614 94.371216 198.123001 27.657608 198.467392 11.778846 202.778091 5.0 218.01001 9.009615 294.169342 6.0 341.194427 30.727272 341.23941 7.0 362.093658 69.118423 362.134003 24.012501 396.161133 109.226616 396.193054 59.083904 396.262268 5.0 396.469055 7.0 414.195953 239.267197 414.231781 76.097656 414.26709 8.0625 455.522125 8.166667 489.8479 7.017857 535.114502 88.630211 535.19342 13.005953 551.550903 20.520834 563.865967 9.0 583.127136 17.005434 632.013428 12.208333 735.765076 67.567566 735.828247 24.002907 759.724731 35.041668 759.75354 56.024391 904.477051 14.291667 917.181091 6.05 976.554382 17.107759 1020.741211 6.375 1041.157715 22.326612 1173.925171 18.004311 1352.596191 6.25 1468.016357 56.512501 END IONS BEGIN IONS TITLE=CCMSLIB00004722125 PEPMASS=444.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV085210 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Clc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCCC4 INCHI=InChI=1S/C22H24ClN3O3S/c23-17-8-10-18(11-9-17)30(28,29)25-21(22(27)26-12-4-1-5-13-26)14-16-15-24-20-7-3-2-6-19(16)20/h2-3,6-11,15,21,24-25H,1,4-5,12-14H2 INCHIAUX=SVKLZVIIPWYADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722125 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722125 SCANS=19 105.292152 9.0 110.754662 17.0625 110.997421 744.002014 111.009552 396.882355 111.04097 24.071428 111.121635 17.0 111.396805 8.2 111.440102 8.0 126.008636 54.408783 126.029343 16.0 126.991882 120.432892 127.011635 64.160088 135.994873 70.917168 136.006012 130.412323 136.022247 32.008335 158.985703 54.035919 159.089325 16.53125 173.925507 15.75 174.00708 46.008064 174.034073 10.125 174.052414 20.048914 174.093735 37.023937 174.120422 44.81686 174.153687 24.520834 174.180954 19.245001 174.2108 9.875 174.228348 32.761364 174.254425 21.235294 174.305878 52.16346 174.318726 39.022961 174.337097 32.285378 174.364655 25.19758 174.431274 11.0 174.68631 5.0 174.959152 20710.373047 174.97403 12084.402344 175.078674 109.349998 175.123398 72.034088 175.157684 76.5625 175.198471 63.344513 175.238586 26.183823 175.261703 70.214287 175.294952 58.923077 175.358337 26.09091 175.368469 15.041667 175.398041 14.160714 175.418259 54.032257 175.470245 61.00893 175.499084 34.603573 175.54866 40.223682 175.584152 47.051231 175.599487 62.786766 175.623367 30.375 175.675598 30.575001 175.713516 10.125 175.741425 25.35 175.763977 50.331081 175.805496 41.007576 175.83107 15.125 175.879303 31.058823 175.925446 7.0 175.985443 33.551472 176.003906 11.28125 176.036209 6.011364 176.073135 18.005953 176.211533 6.25 176.317886 10.066176 176.545486 29.445 176.587006 5.333333 176.720016 14.019231 177.80899 8.160714 179.258804 6.0 179.661118 9.8 181.529602 14.444445 187.545624 6.125 188.838974 15.005435 188.920792 20.560184 188.958557 18.111111 189.04425 15.019231 189.135529 13.444445 189.224014 32.875 189.279053 37.097221 189.293045 38.537792 189.635803 12.375 189.648224 12.675 189.714859 7.0 189.930542 13.006579 189.969757 12563.027344 189.985291 6965.687988 190.064468 66.889282 190.114059 36.778225 190.163177 86.449997 190.202759 49.852272 190.319031 32.30682 190.346375 33.027779 190.386475 9.225 190.44577 51.063774 190.482315 33.259617 190.52298 20.125 190.550995 20.480263 190.587967 31.022959 190.613525 34.367424 190.645309 31.405001 190.663361 17.666666 190.693008 35.907257 190.721832 17.125 190.751297 7.041667 190.871429 16.071428 191.007614 10.471154 191.313873 18.211206 191.761642 6.017857 192.320847 13.444445 192.938934 6.0 203.049377 82.881668 203.061203 84.321602 228.953735 110.175003 228.973907 87.001709 229.985657 74.343224 238.800369 22.969828 238.816299 43.001713 253.126389 46.0 253.159592 19.285715 267.716095 14.532895 314.054962 131.547302 314.386353 10.225 314.770935 14.204545 316.365601 6.083333 329.019958 14.204545 331.032745 134.760208 331.049194 197.315308 331.093109 16.25 331.112 13.048913 331.301941 10.075 359.037354 59.532894 438.388062 5.0 441.256165 8.160714 441.284637 18.03409 441.416199 20.416666 441.489288 16.016666 441.534698 15.125 441.571075 19.13587 441.62088 21.003788 441.658112 38.025002 441.686676 12.25 441.759338 24.363636 441.898743 35.666668 441.949921 8.041667 441.997467 15.0 442.023529 7.083333 442.07428 35.052967 442.571808 7.2 443.062286 14.13587 443.281921 20.416666 443.786774 8.083333 444.11673 11936.09082 444.26004 121.290001 444.295776 79.893517 444.368774 62.757812 444.388733 64.032898 444.433105 41.244999 444.464691 56.26535 444.522156 37.0 444.60791 35.592106 444.638153 68.545792 444.689423 45.215519 444.70752 21.920454 444.764008 29.09091 444.79599 37.06649 444.84906 17.0 444.93161 54.469154 444.998962 36.245689 445.034485 28.05921 445.065582 11.225 445.096313 29.0 445.203156 8.166667 445.305939 15.266304 445.320648 7.2 445.51886 14.045 445.760742 17.086538 445.805267 13.007353 446.393097 8.0 446.92984 18.066668 448.903076 26.13611 457.871704 16.008333 512.607422 33.149391 512.654602 12.142858 537.065674 14.0 581.011902 11.5625 897.221863 12.892858 END IONS BEGIN IONS TITLE=CCMSLIB00004722126 PEPMASS=356.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676053 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(NC(=O)CC2=NN(C)C(=O)c3ccccc23)ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-22-18(24)13-6-4-3-5-12(13)15(21-22)10-17(23)20-11-7-8-14(19)16(9-11)25-2/h3-9H,10H2,1-2H3,(H,20,23) INCHIAUX=QPMLJENOPRBTQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722126 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722126 SCANS=20 101.760307 5.017857 102.033371 985.387756 102.044617 689.561462 102.070274 125.044441 102.086945 93.003784 102.101006 15.005953 102.244652 28.568182 102.823006 6.25 131.035202 57.5625 131.050278 43.28125 132.059814 18.100807 145.078415 169.128906 145.406113 12.164474 145.418701 8.5 156.022476 242.03093 156.049393 49.892857 156.083939 13.160714 158.047974 1260.724243 158.124496 26.265625 158.538177 16.556818 158.627106 16.568182 170.887146 9.011364 171.051651 64.689026 171.993973 5.0 172.039673 8.041667 172.09024 8.160714 172.117264 14.066176 172.141708 12.8 172.18573 7.013889 172.219803 16.53125 172.264908 44.100609 172.292816 12.041667 172.399948 16.333334 172.569916 26.041666 172.649399 6.75 172.958084 16.004999 173.035904 30.964285 173.070068 11173.323242 173.085739 6509.853027 173.157959 80.708336 173.18692 85.0625 173.199982 78.36364 173.230576 40.640625 173.256851 31.907259 173.310257 48.242645 173.324341 33.100807 173.342621 35.0625 173.360458 38.083332 173.395004 32.322369 173.439148 53.530659 173.45166 48.004631 173.52124 41.032143 173.532333 40.005951 173.548798 38.063774 173.595764 13.1 173.665848 11.778846 173.687531 13.28125 173.707321 22.041666 173.749969 20.083334 173.773438 24.0 173.809982 35.072674 173.850494 11.160714 173.961563 13.444445 174.056274 13.163462 174.758545 16.875 174.788437 11.0 174.839874 11.778846 174.971146 9.375 184.023621 170.987579 184.040329 123.267204 199.047974 525.115723 199.065918 344.830475 199.120956 8.166667 356.082733 19.680555 555.038086 11.5625 652.645935 10.225 821.526123 8.875 821.589355 5.333333 1111.521484 35.5 END IONS BEGIN IONS TITLE=CCMSLIB00004722127 PEPMASS=243.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676191 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)C(Oc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16O3/c1-10(2)14(15(16)17)18-13-9-5-7-11-6-3-4-8-12(11)13/h3-10,14H,1-2H3,(H,16,17) INCHIAUX=JDGVJUPTGNCOQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722127 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722127 SCANS=21 115.05574 185.222534 115.065445 136.882355 115.081146 47.105263 127.052979 636.755676 127.067299 381.340729 127.110512 15.571428 133.443069 30.157051 135.378799 20.045 136.79924 15.13587 140.053207 26.450001 141.142395 16.720238 141.208374 17.071428 142.169083 29.306818 142.187729 84.133194 142.219452 42.720589 142.243713 49.153847 142.277405 94.103813 142.308502 148.573975 142.331055 119.074997 142.35643 105.07753 142.377106 68.368904 142.396912 117.617989 142.430893 43.0 142.443436 45.173077 142.465698 58.03846 142.482925 111.025642 142.506958 65.3629 142.540466 28.408333 142.567596 22.048914 142.609146 25.0 142.638214 51.213028 142.671417 50.001865 142.687424 90.349716 142.700562 52.840279 142.725479 22.048914 142.750427 48.035713 142.81694 37.013889 142.892548 35.639999 142.914154 17.009615 142.963821 30.571428 143.006714 48.166668 143.048431 129073.039062 143.062622 78047.867188 143.399078 72.979935 143.446091 95.623016 143.48822 94.649513 143.515594 158.403534 143.538345 141.639496 143.559341 152.74295 143.5737 93.413391 143.615952 60.306351 143.647308 81.73333 143.671906 78.029861 143.690369 55.825001 143.733047 83.0 143.766144 112.036667 143.78862 92.490044 143.810242 64.858223 143.846878 91.544441 143.872787 50.736 143.895767 43.26535 143.950027 32.431122 143.97197 26.283125 144.052094 155.174683 144.078568 68.42244 144.098831 47.185608 144.142075 38.157051 144.168915 24.245689 144.184036 19.183823 144.208923 48.469154 144.246521 20.48077 144.26741 57.023254 144.297943 29.471153 144.362823 32.142857 144.388626 20.19758 144.434235 62.530659 144.463882 70.813484 144.547516 38.593254 144.618637 17.066668 144.646317 26.0 144.660629 32.130318 144.68988 29.852272 144.836761 31.265625 144.861633 17.532894 144.97049 17.005953 145.012161 20.13587 145.037308 17.1875 145.13591 16.571428 145.381149 17.4 145.431396 13.008333 145.67897 19.440218 145.712631 18.375 145.780121 19.013889 145.863846 14.045 146.095093 22.816668 146.406616 14.694445 146.878204 21.306818 147.979324 27.6 148.633148 17.003788 149.000702 13.675 156.054489 994.681824 156.068298 411.480774 156.125717 17.694445 156.187195 14.142858 156.246811 13.5625 157.210693 21.235294 170.289047 73.339287 170.319244 19.349138 182.55864 16.071428 184.0923 24.680555 184.415344 19.107759 187.770599 15.083333 193.660614 16.076923 197.118118 64.005684 198.02771 13.444445 198.125458 25.0 198.154968 13.0 198.806839 21.487904 199.07756 58.60445 199.109512 3333.049805 199.126907 1648.006226 199.182434 33.005001 199.489273 14.4 199.61702 13.25 199.666656 58.18919 199.715347 15.041667 199.803848 21.084459 200.046097 148.529419 202.487167 16.0 243.099838 183.02272 243.11911 70.346153 244.066208 17.405001 257.902618 23.0 319.300079 13.444445 348.351501 30.157051 372.142242 40.674999 411.238159 13.03125 431.894104 87.032143 580.58783 13.321428 671.176147 58.43919 759.671692 16.440218 865.191589 34.004311 997.048584 22.28125 1030.925171 14.045 1161.709961 32.0 1170.723267 21.020834 1284.656006 46.476696 1531.567505 13.444445 1578.526245 19.058823 END IONS BEGIN IONS TITLE=CCMSLIB00004722128 PEPMASS=401.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688179 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=N)Nc1ccc(c(Cl)c1)c2oc(cc2)c3ccc(NC(=N)N)cc3Cl INCHI=InChI=1S/C18H16Cl2N6O/c19-13-7-9(25-17(21)22)1-3-11(13)15-5-6-16(27-15)12-4-2-10(8-14(12)20)26-18(23)24/h1-8H,(H4,21,22,25)(H4,23,24,26) INCHIAUX=SEUQKSILENGZBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722128 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722128 SCANS=22 196.059555 15.083333 278.050842 57.456818 278.090271 21.160715 287.644806 5.0 316.973083 6.017857 317.023529 277.170654 317.054352 86.221458 317.084595 14.066176 322.248718 13.347222 322.468933 15.625 323.067505 111.84314 323.091309 69.139534 351.412872 14.13587 359.043732 554.757812 359.065186 422.108154 359.092804 69.875 359.244263 8.035714 359.354919 16.333334 359.526428 22.289286 360.021332 5.0625 360.061371 9.102273 361.673462 39.862068 395.456055 22.23077 401.060455 133.388885 401.169525 12.1 401.204376 32.033333 565.946106 14.291667 END IONS BEGIN IONS TITLE=CCMSLIB00004722129 PEPMASS=297.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV687146 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1cc(C)c2cc([nH]c2c1)C(=O)NC3CCCCCCC3 INCHI=InChI=1S/C19H26N2O/c1-13-10-14(2)16-12-18(21-17(16)11-13)19(22)20-15-8-6-4-3-5-7-9-15/h10-12,15,21H,3-9H2,1-2H3,(H,20,22) INCHIAUX=YTDHMGDEWFURLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722129 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722129 SCANS=23 142.305679 21.235294 142.816574 11.0 143.06633 51.569031 143.080704 60.241379 143.107605 25.473684 143.278442 22.367647 143.287491 20.321428 143.360931 21.208334 143.424225 9.142858 143.465881 15.0 143.834183 18.480263 144.016449 19.211206 144.078217 13521.638672 144.0923 7979.554199 144.145721 281.824524 144.161865 103.00119 144.200928 30.666666 144.212753 52.23077 144.25444 46.00338 144.302124 54.408333 144.318924 19.285715 144.354248 34.0 144.393127 38.0625 144.422241 18.657608 144.485291 41.68145 144.501083 44.002274 144.521576 23.728449 144.559708 22.004629 144.572937 21.78125 144.605728 24.002659 144.67334 15.889706 144.689407 12.027778 144.97374 52.580647 145.079453 77.328949 145.103973 38.723213 145.124557 16.9 145.664795 10.666667 147.337784 34.920918 147.434906 7.0 149.984299 12.017858 150.177673 130.593155 150.206238 53.601665 150.223297 12.111111 186.205231 21.6 187.080475 227.001816 187.103561 129.017654 187.125763 10.446428 294.4823 24.720589 295.378479 21.174999 295.417755 17.125 295.449646 13.164474 295.480133 37.111362 295.517944 32.084461 295.545929 14.0 295.605743 24.160715 295.707428 13.025 295.767242 11.0 295.809143 13.0 295.941162 27.405001 295.958771 21.003378 296.513123 14.285714 296.905121 17.160715 297.07901 12.208333 297.192566 13925.926758 297.212738 9637.375977 297.307251 113.75 297.379608 54.003048 297.426422 44.013157 297.450989 84.01136 297.493286 50.007355 297.536499 84.102066 297.587097 62.384617 297.643402 37.976353 297.683716 62.16346 297.720215 82.122475 297.750977 64.290909 297.784821 37.005951 297.918671 29.816668 297.949097 31.002274 298.052277 16.78125 298.081787 46.408333 298.121948 36.002193 298.219574 69.086266 298.25412 12.1 298.309509 44.592213 298.3284 34.583332 298.384644 8.25 298.447601 25.025 298.537903 22.0 298.811493 8.375 300.144989 13.183824 301.702026 8.166667 334.686951 6.0 386.273407 18.532894 386.314941 9.0 925.93335 5.0 969.504822 105.927536 END IONS BEGIN IONS TITLE=CCMSLIB00004722130 PEPMASS=426.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688125 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCc1ccc(cc1)S(=O)(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)cc2 INCHI=InChI=1S/C24H33N3O2S/c1-2-3-20-8-12-24(13-9-20)30(28,29)25-23-10-6-22(7-11-23)19-27-16-14-26(15-17-27)18-21-4-5-21/h6-13,21,25H,2-5,14-19H2,1H3 INCHIAUX=DXBXXUJCXAWKMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722130 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722130 SCANS=24 103.040352 14.204545 104.048958 22.0625 104.069641 6.25 119.096146 33.595589 119.182487 35.11842 154.026733 55.248528 182.000473 22.445 182.022644 69.08654 183.019547 42.694229 183.044815 1625.68811 183.0616 856.451538 183.105682 81.04808 183.134125 19.405001 183.190628 9.142858 183.214172 17.036291 183.259689 12.225 183.280167 8.284091 183.330063 11.408334 183.355408 15.0 183.48317 8.25 183.600525 15.076923 183.652374 5.0 183.718399 11.025 183.757431 23.674999 241.985474 18.1875 285.3974 19.446428 285.546082 18.125 285.57962 12.022727 285.858948 8.5 286.899048 5.225 287.094208 1415.5 287.111877 754.5 287.18689 22.006578 287.292877 13.0 287.375671 5.0 287.575317 29.670454 313.097504 18.285715 327.107635 34.530659 362.258026 57.723103 403.610413 19.901316 423.242828 36.245689 423.400024 32.115742 423.440399 17.654411 423.486115 61.07753 423.507629 37.102272 423.567474 58.551472 423.77243 45.471153 423.832123 88.71627 423.872833 48.00893 423.917908 45.025002 424.002197 60.148148 424.071167 29.111841 424.133301 12.333333 424.196686 19.339285 424.497192 9.160714 424.524841 7.0625 424.718414 14.0 424.817444 8.284091 425.105621 24.408783 425.400726 9.556818 425.509308 14.347222 425.718719 29.76923 425.959686 9.035714 426.037445 15.471154 426.061249 14.045 426.224548 27254.5 426.455597 146.653229 426.50824 159.187012 426.553772 126.779411 426.635315 141.040848 426.672211 152.440994 426.779816 135.001663 426.876984 98.699997 426.942108 118.625 426.975098 61.445652 427.007416 57.165699 427.050964 62.986938 427.074432 92.533333 427.111969 51.594387 427.158875 80.091415 427.195862 95.569031 427.22226 148.225006 427.258667 121.837212 427.295868 72.331078 427.330597 63.55682 427.371155 53.625 427.464142 22.778847 427.499115 25.671297 427.52005 20.066668 427.576721 32.021225 427.612854 49.004311 427.691895 39.91848 427.727814 19.0 427.812378 16.008333 427.879059 17.568182 428.130829 9.013889 428.350861 31.142241 428.390015 27.026163 428.41748 11.083333 428.519623 16.0 428.670868 9.0 428.814941 27.09375 428.850983 21.235294 428.966248 14.13587 428.995514 7.25 429.059937 6.05 429.095947 14.00463 429.123566 47.529411 429.167816 18.657608 429.202881 5.333333 430.61087 44.544491 430.91391 6.0 431.838806 14.291667 432.308838 12.164474 433.307892 26.094696 436.238251 12.005435 440.645386 6.0 454.733856 8.086538 514.590149 30.515244 514.621704 10.066176 680.072571 27.644737 1219.336914 19.560184 1297.774048 12.0 1341.410034 19.003571 END IONS BEGIN IONS TITLE=CCMSLIB00004722131 PEPMASS=338.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV1198433 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)c1ccc(NC(=O)COC2=CC(=C(C#N)C(=O)N2C)C)cc1 INCHI=InChI=1S/C19H21N3O3/c1-12(2)14-5-7-15(8-6-14)21-17(23)11-25-18-9-13(3)16(10-20)19(24)22(18)4/h5-9,12H,11H2,1-4H3,(H,21,23) INCHIAUX=SPARKOQEOXPPBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722131 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722131 SCANS=25 104.036705 99.01236 104.059769 35.171612 113.977509 31.413462 117.043236 21.084459 117.412369 9.0 118.023849 38.054825 119.069069 98.429512 119.347198 5.041667 120.043755 141.796051 160.653549 5.625 162.108246 21.375 162.136276 25.266666 162.192505 20.025 162.210922 49.881096 162.22496 29.5 162.255951 11.321428 162.321625 45.669117 162.375641 11.111111 162.437012 5.333333 162.473938 5.125 162.495132 13.240385 162.544434 14.408334 162.66391 14.035714 162.687332 8.680555 162.730606 12.5 162.75267 19.226852 162.854767 22.076923 162.939133 34.049603 162.971786 36.923077 162.987976 25.125 163.053253 32009.816406 163.198151 58.383141 163.251419 32.322918 163.276154 36.706482 163.31192 72.406349 163.338409 55.916061 163.356857 27.621515 163.43428 79.571426 163.466049 69.876801 163.494659 20.319445 163.527054 44.885887 163.563492 54.8125 163.579437 46.011906 163.597488 34.150002 163.642822 74.958336 163.671783 18.3368 163.69548 34.642857 163.739624 38.969826 163.761703 29.022058 163.803558 23.75 163.843948 7.875 163.864883 5.125 163.895294 31.695652 164.002197 24.004311 164.05365 39.53125 164.109619 39.075001 164.175995 44.44643 164.198669 15.05 164.225037 8.013889 164.272263 11.005953 164.311447 31.939516 164.340973 17.015625 164.367737 24.200001 164.608673 5.013889 164.65332 36.0 164.666702 38.032257 164.741028 5.013889 164.808884 24.532894 164.903244 12.166667 164.961472 8.166667 165.314651 6.0 166.210464 7.102273 166.421341 8.008333 166.705643 10.0 168.989365 8.284091 175.049973 127.349205 175.07196 39.0625 175.090057 12.5 175.201309 13.333333 177.06691 124.061867 177.098129 33.235466 202.000595 13.225 203.047195 286.698395 203.07753 78.923912 203.124557 5.0 203.184067 30.625 203.2146 19.321428 285.339447 18.48077 336.072266 12.25 338.148926 1058.708862 338.169098 539.00708 338.269745 5.017857 338.39505 15.408334 338.669189 8.035714 338.775421 9.0 339.035614 15.408334 640.990967 44.598682 923.040039 129.159775 923.06781 151.535721 923.152466 18.375 1426.099731 27.222221 1524.011841 85.306297 END IONS BEGIN IONS TITLE=CCMSLIB00004722132 PEPMASS=382.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV687807 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Oc1ccc(Cl)cc1C(=O)Nc2ccc(c(c2)C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C15H8ClF6NO2/c16-7-1-4-12(24)9(5-7)13(25)23-8-2-3-10(14(17,18)19)11(6-8)15(20,21)22/h1-6,24H,(H,23,25) INCHIAUX=OAPJNIWWXJDUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722132 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722132 SCANS=26 111.411743 40.926281 111.435722 27.225 116.99369 25.069445 119.118019 15.0 124.442596 15.0 126.198967 16.035715 126.55101 32.107143 126.995552 2947.997803 127.040001 96.003571 127.115334 27.094696 127.519516 37.133335 127.550949 25.084459 128.043182 15.889706 134.733307 70.01786 140.993423 66.643654 151.987335 1058.12854 152.004135 658.28418 152.038666 44.573978 152.090118 22.027439 152.175934 67.11161 152.429245 15.266304 152.972412 120.789474 152.984116 88.302422 153.848648 17.666666 168.001526 450.040863 168.021637 163.781601 168.043304 23.666666 171.398758 39.967106 171.827148 27.097826 180.825348 25.681452 185.994308 70.966957 188.007996 666.793884 188.03009 298.010651 188.45961 18.045 193.054596 64.464287 193.06749 72.364899 200.767868 66.714287 203.883453 82.042831 208.015945 1019.670715 208.032516 730.355286 208.077499 28.19758 208.293594 16.142857 217.429092 24.157051 225.347458 16.720238 226.629944 20.0 226.666016 21.818182 226.692795 29.049999 226.766907 31.779411 226.79097 16.450001 226.834244 15.1 226.890915 21.408333 226.909836 54.347828 226.928574 28.003788 227.127762 36.09375 227.153732 17.226852 227.269348 15.266304 227.904388 31.002274 228.023193 34437.828125 228.041321 20562.923828 228.121445 436.224487 228.189072 76.167831 228.242722 46.240383 228.289185 73.899574 228.309143 74.14621 228.334183 92.543335 228.3741 40.775002 228.405838 54.925236 228.438156 83.784088 228.465591 53.028847 228.488785 88.413559 228.516769 97.982796 228.553146 58.27932 228.587692 103.704834 228.608597 33.38871 228.653992 34.361111 228.695023 68.359375 228.729797 57.40427 228.774429 30.770161 228.796448 65.36335 228.826294 38.280174 228.90863 51.090908 228.973663 69.669441 229.005371 1492.819824 229.026764 494.142853 229.087799 43.09 229.187714 24.6 229.236237 27.900862 229.258255 34.647568 229.292709 17.28125 229.349762 37.845001 229.451645 24.4 229.718994 28.890625 229.793777 17.363636 229.841217 21.416666 229.867599 29.03409 230.089172 37.049603 230.479858 24.5 231.256897 23.349138 234.01619 52.432693 254.001404 229.81012 254.020813 128.003372 254.049789 29.011364 288.886597 60.881096 302.032715 69.34964 302.068848 16.225 311.997345 66.113762 339.004944 126.666664 341.587097 23.557692 341.991333 277.848114 342.025543 87.013557 361.995026 129.964279 362.018188 67.845001 363.993927 189.730164 364.029907 41.05357 364.640442 18.75 371.313843 18.440218 374.632812 17.003788 376.297882 31.360001 376.850067 23.694445 377.7435 26.603571 378.399628 19.032143 379.448334 27.322369 379.58371 120.241074 379.650085 164.056244 379.690216 145.515182 379.753296 129.006256 379.870819 132.789139 379.906403 123.07692 379.939362 126.088028 380.004669 85.419777 380.047089 79.021225 380.086914 52.032143 380.114349 79.130211 380.161041 85.347824 380.196167 48.266666 380.281097 30.111841 380.361725 64.920082 380.399475 29.25 380.490906 25.805 380.564362 25.799999 380.642975 32.431122 380.702271 30.657608 380.839813 35.370613 380.873779 31.140625 380.928711 36.458332 380.989288 34.005436 381.030945 73.068184 381.059692 64.002777 381.29483 23.132353 381.341736 34.346153 381.42392 21.306818 381.564301 20.020834 381.634583 61.145348 381.67215 29.75 381.801697 43.273647 381.824921 27.306818 381.860718 15.892858 382.006256 145269.765625 382.03006 90177.25 382.588226 127.083847 382.630219 106.351349 382.663544 124.218277 382.711823 232.99913 382.740143 189.699371 382.821198 109.021431 382.874603 115.691933 382.90976 114.191589 382.935059 141.836456 382.966034 141.150009 383.014648 56.379654 383.088318 34.92001 383.168457 109.668709 383.207153 90.724518 383.335266 15.92604 383.375824 27.388044 383.400604 16.418957 383.435303 36.572803 383.469604 36.932693 383.509979 38.615383 383.607819 42.78125 383.7164 77.135872 383.740356 35.744728 383.867096 39.032768 383.89859 22.076521 384.156494 41.777779 384.227386 44.862068 384.262817 20.038794 384.295959 19.532894 384.323822 39.38409 384.466858 30.640152 384.528473 22.041666 384.657074 29.4 384.690643 17.28409 384.767273 63.0 384.815063 29.266304 384.890137 19.05921 384.910675 31.803572 384.971466 39.636364 384.999329 26.028847 385.017059 23.777779 385.08432 49.025002 385.109863 26.148809 385.142883 29.148809 385.30658 23.390625 385.402405 35.281979 385.45636 18.408333 385.497772 49.776409 385.586609 19.004032 385.644379 15.240385 385.989746 18.0625 386.358765 15.625 386.969238 15.076923 387.151276 18.225 387.583954 29.166666 387.757202 36.841217 387.796295 15.025 387.953857 17.363636 388.084106 16.173077 389.531036 18.532894 396.767731 15.532895 436.83548 25.165541 488.432037 16.11574 635.819092 17.125 638.071167 16.0 843.074463 27.842106 921.465149 57.067307 958.334473 84.410156 1104.70105 117.573112 1132.130005 29.875 END IONS BEGIN IONS TITLE=CCMSLIB00004722133 PEPMASS=421.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV689061 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(F)C=CC=C1CN2CCCC(CC3=NC(C4=CC=C(NC(C)=O)C=C4)=NO3)C2 INCHI=InChI=1S/C24H27FN4O2/c1-16-20(6-3-7-22(16)25)15-29-12-4-5-18(14-29)13-23-27-24(28-31-23)19-8-10-21(11-9-19)26-17(2)30/h3,6-11,18H,4-5,12-15H2,1-2H3,(H,26,30) INCHIAUX=XFSYGJBPBTWLFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722133 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722133 SCANS=27 158.033142 812.009094 158.047699 383.225006 158.099701 10.075 158.156281 7.160714 158.195953 8.102273 158.479858 28.844999 158.888062 17.0 159.059143 46.958332 159.072296 44.371212 172.14595 21.028847 172.163589 41.069443 172.185898 8.875 172.769348 17.78125 173.058365 2781.113037 173.071793 2253.901367 173.187286 6.0 173.230591 13.322369 173.243546 19.349138 173.34993 22.041666 173.413788 14.090909 173.519058 18.75 173.684174 5.160714 173.716293 21.012501 174.026779 19.349138 174.060349 17.107759 174.09285 7.083333 278.853729 14.204545 418.412262 9.125 418.798096 19.375 418.974396 25.390625 419.021667 14.163462 419.817871 31.892857 419.838623 9.8 420.81311 9.007353 421.164673 47.784092 421.200623 2514.059326 421.227997 1276.171753 421.285309 55.080128 421.320496 32.032143 421.355408 32.157051 421.401031 28.976351 421.450806 28.113636 421.520447 56.045288 421.590698 38.721153 421.610321 24.272728 421.691895 18.022728 421.746582 20.326612 421.842041 20.25 421.963348 12.0 422.0849 11.0 422.213562 23.0 422.242157 12.375 422.342224 23.022728 422.379913 12.025 422.710541 32.625 425.658966 20.521551 892.005676 10.0 1487.334473 44.4375 END IONS BEGIN IONS TITLE=CCMSLIB00004722134 PEPMASS=442.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688124 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCc1ccc(cc1)S(=O)(=O)Nc2cc(CN3CCN(CCC(C)C)CC3)ccc2C INCHI=InChI=1S/C25H37N3O2S/c1-5-22-8-10-24(11-9-22)31(29,30)26-25-18-23(7-6-21(25)4)19-28-16-14-27(15-17-28)13-12-20(2)3/h6-11,18,20,26H,5,12-17,19H2,1-4H3 INCHIAUX=TWSMUNUFSVRHIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722134 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722134 SCANS=28 105.068977 114.57444 105.088371 74.881668 152.52623 6.333333 168.63327 14.125 169.032303 1539.714478 169.048813 914.049988 169.102142 20.049999 169.157715 27.012501 169.30217 11.125 169.496841 19.444445 169.535538 6.05 170.79509 11.0 171.154449 34.530659 180.233337 6.0625 198.119324 22.367647 222.127823 74.111839 238.514786 54.056252 238.530884 91.256332 238.552368 21.089285 287.101776 487.071869 287.190552 8.446428 287.433655 27.368902 287.983704 11.778846 288.132935 25.142443 299.073273 29.693966 327.480957 7.125 328.425995 10.075 372.199738 25.165323 378.27887 40.219204 435.789856 6.0 439.391388 41.080128 439.427826 21.720238 439.47403 34.25 439.516174 25.107143 439.553345 22.013889 439.639496 37.375 439.67691 11.0625 439.722137 21.28409 439.833527 45.881096 439.895172 40.224998 439.924713 47.001713 440.00296 24.0 440.021973 23.125 440.063354 47.260803 440.099854 38.021225 440.165527 24.326612 440.202026 29.321808 440.253113 9.240385 440.282318 22.0 440.30423 18.160715 440.377228 15.125 440.3992 15.009615 440.480255 18.005953 440.662354 10.471154 440.927155 11.408334 440.968781 10.027778 441.453552 5.160714 441.494934 11.111111 441.721558 5.0 441.8172 20.020834 441.887451 10.125 442.135925 60.763889 442.256989 32271.185547 442.365662 828.68158 442.473633 81.669968 442.553131 84.875 442.620819 76.520836 442.65741 95.638428 442.698608 87.494003 442.727631 57.607342 442.780457 120.443893 442.84845 56.461586 442.916626 35.364914 442.957092 43.489037 442.990234 43.461651 443.034485 60.173038 443.087646 64.157898 443.185516 21.36038 443.225311 99.007286 443.262268 94.183693 443.302887 24.326786 443.349426 56.385418 443.41803 67.449501 443.60199 8.45 443.66687 40.174999 443.705261 28.07622 443.756561 17.005434 443.807861 22.289286 443.866638 17.568182 444.009613 19.5 444.198425 16.25 444.541077 5.0625 444.621765 49.005207 444.658325 51.248287 444.735229 19.446428 444.892151 7.0 444.94458 10.0 445.00177 19.568182 445.120728 18.15 445.164856 27.888889 445.315979 19.901316 445.508301 6.446429 445.895416 10.125 445.927948 6.0 446.039856 21.005953 446.281158 12.005953 446.456482 23.360294 512.589539 14.13587 827.939209 5.0 1190.971191 9.0 1272.200684 15.125 1310.360107 6.446429 1395.105835 37.119186 1458.449951 9.556818 1672.681885 150.639999 END IONS BEGIN IONS TITLE=CCMSLIB00004722135 PEPMASS=350.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV689709 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CC(C2=CC(NC)=CC(C)=N2)OCC1)C3=NNC4=C3C=CC=C4 INCHI=InChI=1S/C19H21N5O2/c1-12-9-13(20-2)10-16(21-12)17-11-24(7-8-26-17)19(25)18-14-5-3-4-6-15(14)22-23-18/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=UGGQJFCPEJWJFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722135 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722135 SCANS=29 115.688477 21.125 116.379402 7.009615 116.526924 19.375 116.535332 44.06081 116.666809 33.00338 116.832283 23.907259 116.881149 11.408334 117.04377 9023.269531 117.056267 4762.242676 117.105179 92.025002 117.137772 43.125 117.156715 59.001507 117.174706 56.097561 117.193481 17.0 117.223602 11.03125 117.240318 21.480263 117.272583 7.041667 117.280792 5.125 117.302597 12.102273 117.332275 50.685974 117.376526 16.333334 117.423264 33.01923 117.487419 26.013889 117.498734 18.09091 117.533867 31.640625 117.570396 24.125 117.589256 19.01923 117.608116 6.625 117.687363 17.036291 117.940323 18.03125 118.03862 21.6 118.148247 36.511364 118.754051 8.0 118.795166 5.333333 121.074913 130.004547 121.097046 61.195652 131.059937 40.038792 131.083954 22.222221 135.089218 20.19758 135.141525 7.25 137.261139 16.125 142.036331 310.793396 142.073669 21.625 142.094116 6.75 142.234604 14.78125 143.059036 425.201569 143.074173 184.185608 143.134766 5.083333 143.326355 5.0 144.031097 35.041668 145.040054 76.59314 145.068344 25.328947 148.368347 13.78125 149.075058 260.351746 149.098358 69.791664 149.114609 23.19758 149.302765 8.680555 149.369705 8.166667 155.695724 59.558823 155.724258 32.01907 155.902023 50.002193 155.915329 62.07206 156.054337 332.011261 156.066803 260.632019 156.106522 14.0 156.128265 20.100807 156.146271 7.05 160.342438 14.035714 160.589249 9.0 161.035797 1783.280518 161.086014 44.005951 161.106384 145.564026 161.118347 111.765625 161.156281 8.375 161.361679 8.05 161.48024 34.920918 161.498703 9.075 161.799469 10.066176 161.820908 11.28125 162.100891 35.41346 162.131271 14.694445 162.149246 13.148809 162.260025 21.307692 162.903214 12.011364 163.088165 2396.80249 163.15683 21.013889 163.187759 23.066177 163.263046 8.284091 163.285828 31.680555 163.320877 32.235466 163.50705 9.25 163.765778 7.2 170.501633 80.927467 170.53006 49.160255 173.239273 14.13587 176.154541 9.166667 177.080856 10.009615 177.208862 9.007353 178.097229 83.371574 178.121689 39.695515 180.123428 14.008333 181.281021 9.8 182.066315 79.8125 182.100235 17.004311 184.050888 48.470745 184.861679 39.0 185.04718 6.446429 185.155029 7.0 185.183762 43.911366 185.311508 13.595589 185.519684 16.4 186.067337 6396.860352 186.155594 48.49342 186.17424 66.0 186.202713 36.01907 186.316666 31.028847 186.35466 33.132355 186.373047 19.007353 186.436935 29.454546 186.487701 34.761906 186.526566 65.201218 186.554245 73.014999 186.620697 9.0 186.726364 14.008333 186.89711 17.322369 186.915817 6.011364 188.061234 35.81686 188.116394 344.33136 188.135086 179.030945 188.173248 9.008333 188.330765 13.164474 189.960144 6.05 193.218063 13.78125 200.084732 145.347443 200.10083 161.055359 200.120743 44.001812 200.155197 11.005953 204.073547 57.580357 204.091934 55.958332 206.088058 214.041672 206.111603 139.619904 206.169937 14.025 206.579407 6.0 206.766769 18.48077 208.209137 12.347222 217.078537 18.375 228.074173 153.290329 228.103989 54.25 228.134338 12.006579 233.091217 155.225006 233.122742 67.081665 234.103607 45.633335 261.106689 75.180557 261.134766 45.484848 261.630096 25.013889 261.81546 14.005435 263.077911 28.583334 263.134338 618.889038 263.211731 8.446428 263.236115 6.025 263.292389 9.0 264.716614 16.720238 273.506134 79.580605 273.545715 20.226852 275.164856 5.013889 294.111938 26.645 294.474762 5.160714 294.801178 24.211206 295.161804 6.025 302.129028 57.100609 304.484772 7.347222 306.130432 281.552094 306.151398 196.882431 306.202271 12.571428 307.136627 23.782408 320.17981 29.038462 321.802826 18.777779 324.14566 76.796051 332.154358 36.760136 336.818481 6.0 348.007996 31.446428 348.0336 55.133335 348.070282 18.471153 348.114197 12.375 348.201324 25.002907 348.253235 26.013889 348.386993 11.183824 348.454529 16.333334 348.597015 31.09091 349.149658 8.0625 349.364319 6.0 349.40332 38.049999 350.105988 21.030405 350.158234 10488.632812 350.179962 6349.308594 350.283447 124.01786 350.318329 43.125 350.351624 72.975807 350.38382 43.035713 350.431549 41.083332 350.451233 70.5 350.515015 42.224998 350.555237 67.004036 350.578583 73.401924 350.620422 37.551472 350.652008 51.473682 350.692047 65.17794 350.72467 53.191456 350.776886 27.022728 350.797882 46.315788 350.849182 57.25 350.916901 30.125 350.95929 10.240385 351.018158 11.183824 351.083405 13.5 351.103088 21.174999 351.160858 143.270203 351.20697 18.014706 351.265656 17.004629 351.298248 22.076923 351.318024 6.083333 351.356934 17.005434 351.401978 8.45 351.500397 29.037037 351.532898 20.204546 351.55545 31.017857 351.611298 9.0 351.787445 37.851414 351.859955 10.321428 352.106323 14.675 352.394562 38.476696 352.433655 8.284091 353.093628 12.005435 353.126373 5.0 354.06839 8.008333 356.934875 11.0 368.049011 8.008333 718.650757 68.222404 718.677185 104.218941 718.75177 11.183824 986.230896 62.385273 986.296143 25.142443 END IONS BEGIN IONS TITLE=CCMSLIB00004722136 PEPMASS=439.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688891 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(Br)cc2C=C(C(=O)Nc3cccc(c3)C(F)(F)F)C(=O)Oc12 INCHI=InChI=1S/C18H11BrF3NO4/c1-26-14-8-11(19)5-9-6-13(17(25)27-15(9)14)16(24)23-12-4-2-3-10(7-12)18(20,21)22/h2-8H,1H3,(H,23,24) INCHIAUX=IGCULZQONBAMRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722136 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722136 SCANS=30 125.729584 13.020833 153.235718 7.333333 197.891479 71.060646 209.922684 64.370613 209.945404 36.961956 212.019211 28.583334 212.186478 25.941177 223.840683 17.027779 224.953339 397.516144 224.967194 344.814911 225.008133 22.363636 225.423172 5.5 225.587738 33.551472 237.959 9.240385 248.18074 24.072674 251.796494 10.041667 252.581009 11.408334 252.949539 1194.996826 253.051117 7.013889 253.095306 8.125 253.316818 16.004032 253.51619 11.006579 253.671692 9.05 258.588531 10.041667 301.026947 65.862244 301.045044 55.219513 301.069183 14.053572 371.977081 11.025 372.003113 6.05 375.999512 42.653225 379.9534 48.021225 380.958221 277.509064 380.980255 231.164413 382.012817 14.889706 382.289673 5.225 383.996002 9.083333 384.85791 13.020833 395.974823 334.484009 395.997192 248.176468 396.585846 19.446428 439.966675 56.097603 440.324768 20.222826 831.335449 17.107759 1633.646851 69.301888 END IONS BEGIN IONS TITLE=CCMSLIB00004722137 PEPMASS=457.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV595321 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(C)C(NC(N2N=C(C)C=C2NC(C3=CC=C(S(=O)(N(CC)CC)=O)C=C3)=O)=N1)=O INCHI=InChI=1S/C21H26N6O4S/c1-6-26(7-2)32(30,31)17-10-8-16(9-11-17)20(29)23-18-12-13(3)25-27(18)21-22-15(5)14(4)19(28)24-21/h8-12H,6-7H2,1-5H3,(H,23,29)(H,22,24,28) INCHIAUX=SPULCWPTJVFEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722137 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722137 SCANS=31 106.038353 63.32143 106.059502 31.09375 121.069908 95.063683 121.917358 26.13611 122.035118 397.877625 122.078751 10.142858 122.510277 15.571428 136.064758 176.247192 136.08136 31.200001 137.053024 31.173914 139.044617 176.280273 139.061432 94.370613 139.192413 13.125 139.339157 8.011364 145.189621 12.164474 168.247772 20.226852 168.274841 7.0 169.051468 8.45 175.070816 184.076431 175.09198 139.024994 175.112091 20.444445 175.126129 10.05 176.856812 22.017857 176.884567 8.0 199.06926 141.162796 199.113342 8.45 215.38176 16.071428 222.085876 129.042236 222.113297 71.805328 222.132355 14.086538 224.086502 68.546715 234.119553 40.0 235.103943 12.892858 235.13916 65.880493 235.177505 23.036291 238.095795 41.884617 238.921738 26.094696 238.959198 7.041667 244.080643 120.276009 244.108078 33.102272 244.916901 7.0 252.095398 40.00658 252.128723 29.235466 253.068924 25.148809 263.089081 73.898506 280.094055 95.025002 280.126892 44.349998 280.995148 20.0 288.25531 13.225 305.14035 30.375 306.091858 234.074326 306.125488 98.105934 306.149963 35.0 306.216949 14.008333 317.097534 20.666666 317.130646 8.0625 318.097656 31.296568 319.128601 9.0 319.49704 16.125 320.104553 36.920456 321.120148 1085.580444 321.139679 866.176941 321.287781 5.225 321.340302 12.675 321.369873 15.148809 321.519562 33.014706 321.673248 15.333333 321.918945 14.13587 333.900177 14.321428 334.11853 92.854675 335.116333 614.0755 335.13504 478.5 335.206268 9.556818 335.899719 10.125 336.008118 27.259615 358.131042 273.154297 358.150543 111.692307 358.230927 5.0625 359.122803 94.67308 359.145172 41.165699 359.186249 5.0625 360.105469 309.62381 360.136597 158.027649 371.153198 54.729729 371.172516 88.56205 373.137482 59.645 373.179199 28.49128 373.515411 11.005953 392.139862 26.041666 410.53598 17.015625 413.171448 47.575001 414.156677 595.468872 414.182617 303.004456 439.151733 98.720505 439.218475 9.03125 440.25177 7.041667 450.596222 8.025 451.35791 14.0 454.244965 7.025 454.296936 51.410255 454.375549 18.408333 454.408173 13.322369 454.460327 40.01923 454.519684 75.405899 454.556427 20.148809 454.601501 14.05 454.640656 11.446428 454.771576 47.002907 454.822723 15.025 454.860657 9.075 455.028076 48.205002 455.150055 14.045 455.474274 19.225 455.530823 24.471153 455.550934 12.164474 455.58844 20.942308 455.751495 22.006578 455.808563 20.720238 455.99826 14.008333 456.048584 5.0 456.070862 20.185606 456.264069 8.0 456.48703 7.013889 456.693512 20.020834 456.73233 21.028847 457.169403 16860.947266 457.308258 187.011902 457.353455 84.125 457.385986 90.17794 457.461029 92.784637 457.492615 162.004471 457.526245 122.011841 457.559326 119.32692 457.608795 67.986938 457.670868 51.041668 457.706909 56.003204 457.74884 82.08036 457.782562 98.155174 457.831085 65.047623 457.9776 45.25 458.011871 80.471695 458.041504 86.005554 458.129791 40.816666 458.151428 62.010418 458.198212 22.25 458.256866 18.013889 458.354584 24.5 458.39325 27.976351 458.436615 22.405001 458.488678 40.097221 458.53064 40.640625 458.581421 56.290001 458.689575 15.086538 458.872375 11.875 459.301697 36.219593 459.502319 5.0 459.539612 19.058823 460.188568 5.013889 460.464844 17.0 461.16684 6.011364 488.023956 11.059211 531.326843 9.333333 1176.931641 18.066668 1417.995483 20.030405 1420.604248 29.06579 1420.695557 8.011364 1422.965088 15.125 END IONS BEGIN IONS TITLE=CCMSLIB00004722138 PEPMASS=473.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV689028 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CCN(CC2=CC=C(NS(=O)(C3=CC=C(C)C=C3)=O)C=C2)CC1)C4=CC(C#N)=CC=C4 INCHI=InChI=1S/C26H26N4O3S/c1-20-5-11-25(12-6-20)34(32,33)28-24-9-7-21(8-10-24)19-29-13-15-30(16-14-29)26(31)23-4-2-3-22(17-23)18-27/h2-12,17,28H,13-16,19H2,1H3 INCHIAUX=KNVRSNGORYIZSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722138 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722138 SCANS=32 102.443497 25.080128 106.062927 45.076218 107.046196 138.73558 107.062897 63.225746 154.242615 20.0 154.255585 42.206635 154.294479 8.041667 155.016907 1759.690918 155.098389 13.892858 155.112366 15.0 155.13829 7.011364 155.372543 26.692308 155.506836 19.038794 194.107712 29.681452 213.045944 11.025 214.096695 47.27174 258.420502 29.058962 258.711395 8.166667 259.062622 1711.215698 259.082153 822.441406 259.120514 71.008621 259.164856 10.011364 259.204071 10.208333 259.270203 14.0 259.310577 35.017857 259.394531 11.025 259.444244 13.163462 259.557037 7.017857 259.758881 5.160714 259.826141 19.016666 260.072571 418.339111 260.090393 345.376801 260.140015 9.025 260.544434 9.075 260.651398 59.30814 260.779846 19.625 319.637054 5.225 427.706451 18.01923 467.458801 17.654411 470.046906 33.598404 470.097107 11.680555 470.21286 51.012932 470.248199 51.728447 470.326416 38.013889 470.364319 30.0 470.461853 32.654068 470.516754 14.360294 470.567505 12.053572 470.642975 43.396126 470.673096 61.086269 470.771973 37.799999 470.831665 12.0 470.876953 26.246952 470.922241 9.0 471.040039 40.612499 471.088348 13.059211 471.141998 56.347828 471.186707 26.014706 471.292877 20.020834 471.375336 20.25 471.395935 15.666667 471.503754 9.03125 472.34552 16.53125 472.692596 8.680555 473.161194 32486.195312 473.18573 19788.232422 473.336243 270.568176 473.408569 225.011368 473.443268 118.012497 473.493469 166.800003 473.630035 134.568176 473.659821 88.006577 473.704956 101.189392 473.808289 136.001068 473.898041 105.215515 473.958069 61.894737 473.995178 132.278473 474.016296 99.190475 474.047089 71.032143 474.109039 80.025002 474.186859 101.800003 474.243713 41.208332 474.302887 38.125 474.340576 29.035715 474.401459 32.532608 474.431793 60.260803 474.499817 20.285715 474.516815 21.339285 474.57019 33.894737 474.613647 24.03409 474.703369 5.225 474.802856 22.969828 474.849182 33.852272 474.886566 32.008621 474.99884 17.111841 475.24292 27.063776 475.280853 19.100807 475.614624 14.4 475.880188 11.28125 475.963989 36.469444 475.99408 7.102273 476.112701 9.142858 476.184052 8.008333 476.343262 14.083333 476.543152 19.004032 476.730927 10.471154 476.935669 7.0 477.186432 13.007353 477.262451 23.432142 477.396515 39.761364 477.444855 14.019231 477.490479 21.125 477.672943 8.0 478.624054 8.086538 478.880493 9.142858 479.489197 5.0 480.467499 15.0 529.806885 9.03125 554.478333 5.0 904.490906 19.901316 1067.303467 15.796053 1164.949829 17.680555 END IONS BEGIN IONS TITLE=CCMSLIB00004722139 PEPMASS=489.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV689029 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CCN(CC2=CC=C(NS(=O)(C3=CC=C(OC)C=C3)=O)C=C2)CC1)C4=CC(C#N)=CC=C4 INCHI=InChI=1S/C26H26N4O4S/c1-34-24-9-11-25(12-10-24)35(32,33)28-23-7-5-20(6-8-23)19-29-13-15-30(16-14-29)26(31)22-4-2-3-21(17-22)18-27/h2-12,17,28H,13-16,19H2,1H3 INCHIAUX=IXKIZPGJCKVQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722139 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722139 SCANS=33 120.763695 53.349998 171.01149 441.674988 171.025375 492.578461 171.061829 13.0 172.701309 6.011364 196.075912 445.818481 196.091812 416.133789 196.134598 7.0625 196.385574 7.375 196.40271 15.225 196.42218 7.102273 196.519241 47.08654 196.675781 17.01923 197.222595 23.003788 212.077698 50.120098 274.472778 7.041667 275.02063 44.161289 275.060059 628.585205 275.078949 473.609009 275.141785 15.005435 275.349518 5.160714 275.430389 6.0 275.702942 16.0 276.064178 70.224998 276.089294 83.556816 276.117889 10.011364 315.077209 56.195122 315.09549 51.673508 337.125 15.004311 348.312775 82.592216 348.350647 48.005951 348.428558 6.0 409.161987 85.404816 409.183075 53.375 410.19342 141.965714 410.377319 24.375 410.451294 18.285715 473.199554 15.125 473.424744 11.075 474.123199 161.160721 474.193359 8.5 486.034851 10.0625 486.073639 9.008333 486.119659 10.007353 486.154419 10.471154 486.18869 14.027778 486.234711 14.020833 486.298584 20.053572 486.365234 18.066177 486.449554 25.006578 486.472534 17.111111 486.641388 19.005434 486.711823 36.387821 486.80957 36.920456 487.063568 5.013889 487.247864 10.208333 488.053223 7.347222 488.237823 24.918478 488.45575 6.041667 489.097046 42.920456 489.163116 20224.318359 489.326294 133.0 489.368805 114.014999 489.403595 134.117645 489.460388 101.953491 489.494568 103.686401 489.535492 108.534882 489.595764 141.566895 489.671234 63.015625 489.7099 86.002274 489.746185 76.240387 489.771973 75.693962 489.795441 64.401924 489.838562 45.285713 489.88797 104.280174 489.925476 78.420456 489.965668 97.375 490.009949 81.720589 490.065918 69.013885 490.134308 40.008335 490.218903 69.061272 490.271606 63.197582 490.311462 41.208332 490.386719 45.719341 490.439972 24.004032 490.501068 28.03125 490.717316 5.025 490.817566 20.521551 491.233856 10.027778 491.287842 25.5 491.557739 16.03125 491.604065 14.4 492.051514 19.05921 492.167297 15.125 492.205872 15.041667 492.398987 5.013889 492.53009 27.181818 493.07074 12.041667 493.829773 12.005435 495.832489 12.0 498.112549 9.0 499.49408 11.45 505.985504 6.125 529.294312 33.136364 587.172363 14.083333 1072.192139 9.007353 1290.17981 8.008333 1313.428711 15.125 1508.462524 12.360294 1570.461792 42.578949 END IONS BEGIN IONS TITLE=CCMSLIB00004722140 PEPMASS=447.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688371 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NCCN(C(=O)c1ccc(Cl)cc1Cl)c2ccc(OCc3ccc(Cl)cc3)cc2 INCHI=InChI=1S/C22H19Cl3N2O2/c23-16-3-1-15(2-4-16)14-29-19-8-6-18(7-9-19)27(12-11-26)22(28)20-10-5-17(24)13-21(20)25/h1-10,13H,11-12,14,26H2 INCHIAUX=KKZDZTJFDLFERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722140 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722140 SCANS=34 111.091072 10.006579 122.327744 34.020832 258.038788 43.485294 258.063202 24.002659 258.12912 6.446429 321.045074 38.244999 402.98645 33.639999 445.001801 11.05 447.066467 47.201923 574.480408 21.0 856.743958 9.0 1220.288208 34.603573 1469.505249 21.11574 1489.808472 8.041667 1509.23877 43.125 END IONS BEGIN IONS TITLE=CCMSLIB00004722141 PEPMASS=355.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676269 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=C[C@@H](N1CCCC[C@H]1c2ccc(OCc3cccc(F)c3)cc2)C(=O)N INCHI=InChI=1S/C21H25FN2O2/c1-15(21(23)25)24-12-3-2-7-20(24)17-8-10-19(11-9-17)26-14-16-5-4-6-18(22)13-16/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H2,23,25)/t15-,20+/m1/s1 INCHIAUX=DCHBITHJABIYOA-QRWLVFNGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722141 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722141 SCANS=35 111.131584 7.446429 153.131592 23.521551 173.081879 20.720238 173.106049 8.0 200.530899 17.066668 201.068726 618.260803 201.085175 345.815125 201.137314 23.012501 201.167725 5.225 201.522644 7.347222 212.928055 8.446428 214.076889 275.06604 214.103836 142.017456 214.124237 36.469444 214.490921 30.0 218.981445 12.0 219.080582 50.964622 219.095856 73.000938 219.137054 5.013889 227.087326 32.063774 227.103058 20.071428 237.735291 17.674999 238.074448 54.857143 238.090469 50.798912 238.965958 6.0 239.127701 13.022727 239.224548 9.8 239.251404 23.375 240.091293 178.184097 240.113022 98.296295 240.156342 11.007353 240.196777 13.5 240.247986 7.125 241.095337 37.0 241.122345 31.00926 253.097733 148.287231 253.117218 51.890625 253.157501 7.125 255.113159 155.387619 255.150101 41.002907 267.09137 123.802635 267.116516 53.692307 267.149994 21.777779 267.186432 5.160714 284.140564 41.400002 293.675049 25.023935 310.152893 240.085114 310.188171 47.044998 310.896179 70.5 311.152954 47.115383 312.175659 281.43811 312.208008 79.046638 312.235413 21.375 335.226013 20.0 335.391632 10.0 335.417114 5.017857 338.156067 53.22715 338.175232 57.278408 353.108643 8.166667 353.138794 16.11574 353.193634 10.142858 353.278625 20.020834 354.744873 6.017857 355.06601 9.0 355.183746 7680.285645 355.28241 137.619385 355.337677 46.802631 355.479858 36.560184 355.51532 44.889286 355.554352 29.125 355.60376 19.066177 355.650177 42.98349 355.774353 23.01923 355.813232 15.796053 355.839966 44.215519 355.889679 19.5 355.938019 31.765625 355.971252 40.530659 356.050018 35.235466 356.128876 28.529411 356.206116 51.094231 356.260101 6.011364 356.298126 12.680555 356.352051 8.086538 356.424286 25.328947 356.52301 6.160714 356.588501 9.008333 356.739624 11.0 357.114258 15.017858 357.41217 14.204545 357.443024 7.017857 357.50882 10.0 357.535095 5.160714 440.041931 31.761906 483.707611 22.23077 931.178589 40.909092 940.048645 12.240385 989.842102 9.0 1142.678833 79.85833 1142.716797 109.315002 1142.763794 19.004032 1162.642212 11.005953 1398.413208 58.581394 END IONS BEGIN IONS TITLE=CCMSLIB00004722142 PEPMASS=413.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV006833 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1cc(Cl)c(cc1OCC(=O)NC2CCCCC2)S(=O)(=O)N3CCCC3 INCHI=InChI=1S/C19H27ClN2O4S/c1-14-11-16(20)18(27(24,25)22-9-5-6-10-22)12-17(14)26-13-19(23)21-15-7-3-2-4-8-15/h11-12,15H,2-10,13H2,1H3,(H,21,23) INCHIAUX=JVNAVIBTZKVGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722142 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722142 SCANS=36 109.969475 17.654411 127.69001 9.240385 136.806976 60.648529 233.624878 23.157051 270.472839 10.0 274.030975 724.408325 274.048309 534.94812 274.119049 8.025 280.118317 17.004032 280.494568 13.163462 288.063202 7.013889 355.123627 163.242645 413.130615 65.05114 413.151215 101.176888 413.207886 8.284091 507.335632 12.005435 517.241211 37.030304 675.902771 17.471153 824.009583 51.23077 1115.307617 5.0 1436.436523 29.086538 1479.046387 34.022728 1644.395142 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00004722143 PEPMASS=314.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676877 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=OCCNc1ccc(cc1)C(=O)C2C[C@H]2c3ccc(Cl)cc3 INCHI=InChI=1S/C18H18ClNO2/c19-14-5-1-12(2-6-14)16-11-17(16)18(22)13-3-7-15(8-4-13)20-9-10-21/h1-8,16-17,20-21H,9-11H2/t16-,17?/m0/s1 INCHIAUX=LNMMFLYZRRSOEC-BHWOMJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722143 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722143 SCANS=37 151.028198 33.391129 151.055862 13.066176 151.970764 11.333333 219.096893 19.032143 255.053223 346.562256 255.070679 189.446426 255.454239 9.875 255.632202 12.625 266.381042 13.595589 270.062042 118.263687 270.09021 64.25 271.068573 14.13587 284.074432 102.592102 284.101562 86.290817 284.131805 10.666667 284.235382 6.75 312.077332 149.308334 312.116943 62.267857 314.091187 141.784622 314.127899 31.222826 1124.449463 10.471154 END IONS BEGIN IONS TITLE=CCMSLIB00004722144 PEPMASS=435.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV031011 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CNC(=O)C1Cc2c([nH]c3cc(Cl)ccc23)C4(CCN(CCc5ccccc5)CC4)N1 INCHI=InChI=1S/C25H29ClN4O/c1-27-24(31)22-16-20-19-8-7-18(26)15-21(19)28-23(20)25(29-22)10-13-30(14-11-25)12-9-17-5-3-2-4-6-17/h2-8,15,22,28-29H,9-14,16H2,1H3,(H,27,31) INCHIAUX=IZVJGHOBHCELDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722144 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722144 SCANS=38 139.104782 69.07206 139.121231 21.140625 139.170471 7.009615 168.112503 61.57143 168.139038 11.011364 193.144424 23.782408 200.020187 82.59259 200.07077 6.011364 214.065948 30.13611 215.043701 102.0 215.085953 12.041667 216.05481 677.308105 216.072205 405.290009 216.13237 5.0 216.157944 14.291667 216.209106 21.326612 216.287033 13.444445 217.122009 12.375 217.49501 5.160714 218.095688 16.038794 218.395172 134.563553 218.441696 10.471154 218.461166 16.240385 219.990524 8.2 220.021423 7.0 235.592224 27.455645 235.619904 12.005435 242.055725 69.960052 242.071655 60.266304 243.066086 177.040024 243.106598 25.025 243.643906 19.349138 244.083069 67.002548 245.081299 286.057953 245.105316 102.694229 245.128632 21.004032 245.172211 8.008333 245.3302 15.1875 245.367981 75.120193 245.380875 33.281979 245.405624 54.515244 245.608047 20.164474 245.683014 17.361111 245.855759 37.185608 246.17009 18.405001 258.101379 58.096428 260.177521 23.571428 272.09375 110.361702 272.114746 55.698277 272.173523 117.411766 272.211578 15.005435 274.109009 21.416666 280.57489 9.017858 282.091827 15.1875 286.13797 30.225 286.48526 7.0625 302.098083 24.570652 303.095032 25.803572 303.13327 10.0 310.424988 17.405001 329.006622 6.446429 329.047974 9.0 329.470886 7.0 329.546814 16.125 329.738098 9.8 331.133942 4674.999023 331.260468 29.15 331.323761 51.033333 331.400574 48.016666 331.452148 19.446428 331.48877 30.004629 331.545502 81.07843 331.578705 24.0 331.658936 11.125 331.811523 10.125 331.918243 11.041667 331.969971 29.321808 332.128448 52.022728 332.189117 15.00463 332.248566 7.347222 346.939453 16.163462 347.194946 5.0 347.376465 17.307692 348.138855 147.598373 348.901886 13.322369 349.146973 1070.806885 349.279083 6.25 349.324402 8.0 349.38913 15.625 349.545349 8.086538 349.582214 24.892857 349.623383 27.681452 376.151489 57.009617 377.336426 5.017857 393.012054 47.755138 393.060333 7.2 404.145355 162.031097 404.181213 68.80645 404.215393 5.0625 405.139221 36.259617 407.186676 19.560184 410.105499 18.15 417.835327 27.5625 432.286591 27.160715 432.46701 27.1 432.554291 75.010132 432.597656 10.05 432.684845 40.761906 432.771454 31.799999 432.815399 11.2 432.893646 10.160714 432.950287 10.5625 433.03006 64.703491 433.097931 34.905487 433.234589 34.235294 433.271912 13.571428 433.453918 41.782608 433.506714 16.680555 433.684448 16.9 433.716125 9.25 433.780243 15.125 433.828674 12.005953 434.053314 7.0 434.183807 18.48077 434.741974 35.884804 434.879791 13.5 434.981445 28.720589 435.017853 8.166667 435.090424 31.034483 435.197754 22277.554688 435.302521 621.463135 435.341614 245.61734 435.382568 133.806458 435.444641 179.256409 435.516144 69.002548 435.55249 81.199997 435.581818 66.25 435.608398 70.206635 435.643219 111.085991 435.709198 54.112499 435.765381 98.0 435.830902 49.232693 435.852692 30.0 435.891846 24.5625 435.965759 80.435242 436.009338 106.755432 436.04541 71.862068 436.097198 37.003571 436.188446 124.142242 436.224274 68.242645 436.259735 59.083332 436.426666 47.009258 436.492065 35.0 436.552429 21.041666 436.615631 36.051231 436.644714 33.275002 436.726807 24.674999 436.768677 21.066668 436.876251 21.333334 437.117371 11.111111 437.168304 8.05 437.196136 5.125 437.219727 6.0 437.390869 15.125 437.444763 11.0 437.677795 17.035715 437.881775 43.75 437.95871 32.449074 438.391174 8.0 438.428101 7.083333 438.46402 7.013889 438.682587 7.102273 438.713165 24.671297 439.615234 11.571428 439.688721 30.25 439.725189 23.458334 439.893005 12.086538 441.28775 5.0625 441.917175 42.760418 450.891174 13.322369 451.556274 8.0 648.125916 5.0 1065.573975 24.0625 1197.473755 17.107759 1290.302124 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00004722145 PEPMASS=448.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV022029 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CN1CCC(CC1)NCc2cccc(c2)c3ccc(cc3)S(=O)(=O)NCc4ccccc4 INCHI=InChI=1S/C26H31N3O2S/c1-29-16-14-25(15-17-29)27-19-22-8-5-9-24(18-22)23-10-12-26(13-11-23)32(30,31)28-20-21-6-3-2-4-7-21/h2-13,18,25,27-28H,14-17,19-20H2,1H3 INCHIAUX=UNZVQFYBJFBZQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722145 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722145 SCANS=39 139.532379 58.560974 139.544739 78.141357 144.402802 9.0 168.010681 57.900864 170.028915 25.556818 170.057739 7.2 179.463745 73.190216 179.489868 47.360294 180.096283 121.213158 189.909378 29.685976 229.103119 21.235294 241.853348 42.657608 241.866547 76.303574 252.259537 81.33889 271.139862 30.012501 279.184631 162.018188 279.219421 24.013889 279.756409 17.654411 295.178467 62.920918 295.200378 33.560184 295.458221 18.211206 304.181854 12.25 335.134521 10.013889 343.14389 92.653061 343.25238 15.017858 381.754791 13.125 384.24054 785.310364 384.26767 485.703644 384.31604 35.799999 384.384094 9.03125 384.505707 12.009615 384.718201 12.5 384.977722 15.0 435.199585 21.045 440.272797 36.358051 440.827759 16.245001 445.257965 57.007355 445.302002 34.0 445.374847 83.528305 445.397552 82.022728 445.427429 73.264709 445.470856 41.0 445.507568 36.206635 445.654449 16.022728 445.705872 26.03409 445.742584 48.01461 445.769958 15.666667 445.852234 6.0 445.897614 12.284091 446.404572 12.675 446.455322 30.020454 446.602356 18.285715 446.874451 19.560184 448.208069 20141.267578 448.354492 194.002121 448.41629 88.245003 448.462341 89.556816 448.514954 95.837029 448.56012 136.001068 448.606842 66.281975 448.676636 117.005318 448.698364 113.619385 448.832794 43.0 448.891602 130.96698 448.966583 73.565216 448.992462 75.408333 449.01709 45.032257 449.094482 28.009615 449.145752 71.446426 449.202637 38.038792 449.238403 31.204546 449.312378 52.453705 449.372589 56.030304 449.415253 45.133335 449.452728 42.91848 449.496368 26.049999 449.717072 17.321428 449.786224 8.225 450.094025 5.0 450.140839 11.8 450.634979 33.603573 450.86911 14.471154 450.965363 10.008333 451.490051 14.019231 453.263824 38.81818 461.532196 115.011139 461.995544 8.0 465.329102 42.08654 473.711609 28.061274 473.734314 45.024391 501.814331 14.075 502.656525 20.782408 841.030701 6.011364 941.794983 17.657608 END IONS BEGIN IONS TITLE=CCMSLIB00004722146 PEPMASS=409.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688467 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCCN(CCCC)c1c(cc(cc1C#N)S(=O)(=O)Nc2ccccc2)C#N INCHI=InChI=1S/C22H26N4O2S/c1-3-5-12-26(13-6-4-2)22-18(16-23)14-21(15-19(22)17-24)29(27,28)25-20-10-8-7-9-11-20/h7-11,14-15,25H,3-6,12-13H2,1-2H3 INCHIAUX=RBSANZKTNQQZIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722146 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722146 SCANS=40 192.572479 15.408334 218.085541 76.355316 232.071655 41.90369 232.087555 74.361 241.338577 27.76923 245.077545 530.372864 245.107483 169.42662 245.128723 56.153481 245.453003 9.5 288.132904 430.399109 288.157715 158.001755 288.431976 7.009615 309.006073 63.375 309.036102 172.002502 309.061859 76.900002 309.090729 13.595589 310.063782 40.246952 310.100494 15.017858 322.056549 69.4375 322.09317 26.112499 323.890869 43.173782 345.20282 381.60495 345.25882 24.013889 345.285583 7.0625 346.181519 8.75 347.791962 21.125 352.100281 19.692308 406.861237 13.284091 409.112701 32.346153 409.165558 3991.70752 409.186951 2421.953125 409.258087 69.75 409.352997 21.016666 409.407013 10.041667 409.452667 10.8 409.513916 34.003788 409.551849 13.225 409.620392 44.247952 409.665131 37.190475 409.738861 31.036291 409.82959 19.004999 409.873016 11.125 409.906708 31.337963 409.936859 6.125 409.985748 22.681452 410.077301 25.002659 410.113068 15.694445 410.190735 14.694445 410.347778 32.346153 410.598145 16.049999 410.641083 9.0 411.896912 14.059211 1074.406616 6.25 END IONS BEGIN IONS TITLE=CCMSLIB00004722147 PEPMASS=400.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688372 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=FC1=C(C=C(NC(=O)N2CCCC2)C=C1)C1=NC2=CC(=CN=C2N1)C1=CC=CC=C1 INCHI=InChI=1S/C23H20FN5O/c24-19-9-8-17(26-23(30)29-10-4-5-11-29)13-18(19)21-27-20-12-16(14-25-22(20)28-21)15-6-2-1-3-7-15/h1-3,6-9,12-14H,4-5,10-11H2,(H,26,30)(H,25,27,28) INCHIAUX=UWIHILLUGAWUQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722147 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722147 SCANS=41 163.485046 20.521551 286.097382 28.025 309.07193 54.125 323.249481 12.240385 326.886749 7.0 327.014221 17.595589 327.057526 9.008333 327.243927 15.285714 327.284058 13.0 327.315491 21.0 327.510315 25.066668 329.084167 4552.598633 329.257812 17.166666 329.29483 43.142857 329.326416 55.037651 329.364838 19.625 329.464447 28.432142 329.515839 31.022959 329.553741 8.086538 329.57959 8.45 329.768494 20.058823 329.82019 13.25 329.844513 8.160714 329.881897 45.50893 329.926453 16.164474 329.964355 13.005 329.999969 13.920455 330.055176 13.920455 330.198242 21.125 330.394226 26.002451 331.508118 13.048913 331.52713 13.059211 343.903656 22.148809 396.12262 22.174999 396.50354 34.023937 396.545105 12.125 397.961914 10.446428 398.622131 47.045212 400.158844 3042.378174 400.329712 19.016666 400.450317 17.163462 400.643005 10.208333 400.692169 38.076923 400.733582 16.016666 400.766815 6.625 400.879822 20.089285 400.910522 24.045454 401.062744 6.225 401.202576 21.008333 401.251678 5.375 401.283813 8.017858 402.121979 59.837688 402.162506 30.166666 402.255035 16.242647 1043.512939 27.612499 END IONS BEGIN IONS TITLE=CCMSLIB00004722148 PEPMASS=396.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688279 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=Nc2ccc(Cl)cc2C(O)(N1CCN3CCCCC3)c4ccc(C)cc4 INCHI=InChI=1S/C23H28ClN3O/c1-17-6-8-19(9-7-17)23(28)21-16-20(24)10-11-22(21)25-18(2)27(23)15-14-26-12-4-3-5-13-26/h6-11,16,28H,3-5,12-15H2,1-2H3 INCHIAUX=BAKRJLKWGGXQFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722148 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722148 SCANS=42 146.972931 5.0 193.013489 421.015686 193.03154 168.115738 193.05835 30.160715 196.783615 28.01 219.053543 81.038139 231.366928 8.45 242.072342 66.57341 270.099091 9.0 304.120483 247.205002 304.304962 14.225 304.321198 10.208333 314.454376 15.266304 396.176941 59.34375 593.142029 33.222221 604.507141 17.107759 1103.198364 16.0 1454.172607 24.328947 1645.306152 21.570652 END IONS BEGIN IONS TITLE=CCMSLIB00004722149 PEPMASS=401.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688271 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=N)Nc1ccc(cc1Cl)c2oc(cc2)c3ccc(N=C(N)N)c(Cl)c3 INCHI=InChI=1S/C18H16Cl2N6O/c19-11-7-9(1-3-13(11)25-17(21)22)15-5-6-16(27-15)10-2-4-14(12(20)8-10)26-18(23)24/h1-8H,(H4,21,22,25)(H4,23,24,26) INCHIAUX=FDUHUAOVUUJXMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722149 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722149 SCANS=43 245.073181 90.551605 245.088181 82.197433 245.110535 20.444445 296.125732 6.011364 317.021088 100.290886 317.047791 80.753098 323.066254 238.57341 323.127411 17.13587 359.044128 718.401794 359.06778 404.800446 359.123566 15.005435 359.268158 6.011364 401.056976 31.100609 401.077789 34.321808 402.342712 21.163462 820.566345 27.408333 820.630493 7.0 1393.968628 22.03409 1634.11145 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00004722150 PEPMASS=353.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV019551 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCC(NC(=O)c1ccccc1NC(=O)c2ccc(C)cc2)C(=O)OC INCHI=InChI=1S/C20H22N2O4/c1-4-16(20(25)26-3)21-19(24)15-7-5-6-8-17(15)22-18(23)14-11-9-13(2)10-12-14/h5-12,16H,4H2,1-3H3,(H,21,24)(H,22,23) INCHIAUX=IJGYFLFIPSTRAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722150 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722150 SCANS=44 102.036751 508.167542 102.08548 9.160714 102.174423 26.666666 102.372719 12.5 102.585724 31.002659 116.048447 132.023499 116.058342 118.001129 117.043564 51.240383 117.066483 20.0 118.026711 126.400757 118.053467 19.004032 119.047356 166.563965 119.057465 153.686432 119.073753 60.04018 119.126907 9.0 127.026894 437.640259 129.043182 423.142822 130.023682 5.0 134.062057 124.222656 134.104904 5.225 135.04158 515.388123 135.055923 374.819733 135.106552 7.125 135.280792 25.225 142.462585 15.266304 143.077789 12.006579 145.040298 11.008333 146.426163 10.007353 147.080429 625.328125 147.092194 510.306976 147.120941 30.111111 151.273163 79.002777 156.151321 5.0 156.203476 14.322369 156.532959 13.148809 156.547165 23.118422 156.95224 50.618149 156.97403 36.008621 157.040817 289.188782 157.07547 7041.152832 157.154724 55.089287 157.179276 37.976353 157.231476 28.642857 157.257477 26.107759 157.308243 40.400002 157.318558 32.30682 157.341171 57.116379 157.375885 31.363636 157.392746 30.0 157.414581 28.612499 157.446121 50.531864 157.466568 28.111841 157.493149 10.027778 157.533218 18.071428 157.549057 11.25 157.605316 14.0 157.873734 20.089285 157.912766 42.020832 158.051651 16.375 158.10495 39.0 158.201233 21.125 159.090744 78.207626 159.101166 47.841217 159.546249 15.778846 160.716934 56.641026 160.731689 92.355644 161.217224 6.0 162.049133 44.840115 163.571304 12.208333 163.731537 16.0 164.383835 109.469696 164.430084 7.5625 164.859726 64.117928 168.055481 11.28125 174.12323 14.532895 175.081406 26.291666 178.510666 14.25 182.092361 33.398586 182.10611 33.0625 183.05542 127.745689 183.068939 55.923077 185.067062 178.600494 185.090271 55.025002 194.106827 166.003967 194.161972 5.0 201.637573 8.333333 202.081909 182.458328 202.10321 73.241379 202.452087 6.011364 203.077789 28.805 207.073822 9.375 208.075577 53.349491 208.088593 44.529411 208.13446 16.038794 208.158508 6.446429 210.088791 842.702454 210.105209 582.059509 210.449615 24.408783 210.616196 6.0 211.086792 10.666667 212.200424 18.225 213.742859 69.004463 214.207626 10.471154 216.390625 8.166667 218.710083 19.058823 218.843918 18.605 219.107468 121.984619 219.137329 32.160713 219.585602 15.053572 219.668106 39.06649 219.708466 5.225 219.735031 25.025 219.75061 47.037037 219.77449 26.666666 219.80986 65.816666 219.832047 43.625 219.895035 42.010868 219.930908 61.320652 219.957764 40.391304 220.006119 34.041668 220.032135 26.025 220.067184 14.285714 220.096268 52.435242 220.163376 19.19758 220.188568 18.595589 220.214996 45.0625 220.240814 34.061275 220.2668 18.035715 220.323425 21.487904 220.348236 30.4 220.375076 7.347222 220.577026 40.065788 220.623032 12.025 220.679886 29.008928 220.720673 16.166666 220.750916 7.333333 220.81926 38.075001 220.834946 41.010418 220.874619 48.564026 220.895554 48.482143 220.922852 31.010416 220.948776 19.363636 220.974564 8.102273 221.018234 43.929878 221.081741 36373.574219 221.09938 21993.539062 221.162125 1188.970093 221.257233 48.562801 221.300537 79.520241 221.346619 94.08593 221.430176 75.835999 221.467728 70.924515 221.502487 29.600689 221.530731 37.433468 221.555786 41.948864 221.617126 80.0 221.640076 54.22826 221.661987 31.347826 221.689651 38.880436 221.711838 64.891891 221.725067 38.612289 221.785461 87.922401 221.823639 17.188044 221.873581 20.913044 221.896179 68.372093 221.986755 19.660715 222.00415 16.674999 222.025635 73.0 222.092224 12877.335938 222.172684 212.442307 222.276764 111.064514 222.347321 34.947357 222.373077 62.045918 222.400726 11.646281 222.434189 68.529495 222.456848 76.185349 222.499252 53.0 222.520126 24.977755 222.564911 34.948463 222.60318 51.645794 222.661453 38.003788 222.709076 21.674999 222.764236 40.5 222.783295 30.049999 222.804245 20.003571 222.84024 16.004311 222.89328 13.556818 222.92334 14.022727 222.949249 16.035715 222.988266 9.875 223.094147 27.235294 223.137131 15.102273 223.203918 6.011364 223.307877 6.0625 223.57309 11.059211 223.651031 20.008333 223.817642 9.075 223.895737 7.2 223.963394 23.0625 224.098328 54.612804 224.12027 42.636364 224.718964 9.166667 225.026733 7.0 226.39975 14.045 228.287292 19.446428 228.305542 21.030405 229.537247 19.1875 230.840988 11.0 231.581573 10.0 231.682175 6.125 232.111298 44.916668 232.126389 45.041668 233.050873 66.520569 233.1035 6.0 233.565826 20.307692 233.67218 9.035714 233.810349 13.059211 234.09491 129.5 234.124146 223.761902 234.1707 21.173077 234.589233 12.183824 234.779648 25.190475 235.086945 1271.33728 235.156662 17.556818 235.206284 11.0 235.282379 37.037037 235.333176 12.347222 235.452698 22.003048 235.649338 5.017857 235.766846 5.0625 235.916794 14.321428 236.068573 104.01667 238.767761 14.204545 243.413254 17.017857 244.989792 18.363636 246.661026 16.53125 246.687317 11.45 246.768234 16.017857 246.833847 25.803572 246.865814 7.0 246.990234 22.041666 247.008743 17.0 247.599609 9.142858 247.813156 15.090909 248.09198 10358.199219 248.110184 6491.92627 248.180145 189.769073 248.224609 42.662235 248.272507 40.388889 248.295197 23.164474 248.328415 16.011364 248.35228 51.578949 248.381516 68.0 248.425003 77.284882 248.448593 54.242645 248.48175 25.013889 248.509506 30.75 248.531113 76.088043 248.558533 40.049603 248.606705 20.160715 248.651596 27.1875 248.717789 63.121212 248.766724 23.796053 248.805405 24.408783 248.882217 55.518677 248.9534 26.094696 249.098862 574.28186 249.136597 1343.386475 249.195663 24.025 249.255585 53.0 249.283798 32.375 249.354385 19.291666 249.389893 34.281979 249.442368 19.11574 249.475388 59.71627 249.506912 39.190475 249.524902 23.235294 249.583557 19.560184 249.614426 9.5625 249.629593 9.102273 249.699478 9.125 249.733673 6.333333 250.03064 6.011364 250.069138 7.0 250.136597 70.980003 250.223206 24.149391 251.09346 12.059211 251.239578 6.75 252.077515 20.416666 252.097778 30.260416 259.120361 185.890411 259.156036 49.71627 260.108795 10.2 261.080688 44.49342 273.139526 51.160255 275.117065 251.881027 275.135986 162.21489 275.265778 14.017858 275.337433 12.375 275.519348 28.926283 275.686829 39.16346 276.4151 10.125 276.472931 6.125 277.133026 4134.669922 277.22348 55.032143 277.323914 12.005435 277.338074 34.515625 277.399261 11.006579 277.439819 45.017307 277.541229 9.75 277.57489 29.471153 277.60788 16.266304 277.659546 36.469444 277.684235 5.125 277.938385 40.739754 277.95578 43.213028 278.054382 30.011906 278.098755 5.0 278.518677 6.0 281.160034 27.086538 286.562042 8.625 291.373199 13.595589 291.396332 14.595589 291.54538 6.160714 292.083771 83.004547 292.478546 6.0 293.088989 89.125 293.125671 1933.067627 293.146973 1213.71814 293.187744 81.25 293.210938 39.222221 293.377655 9.03125 293.395752 14.291667 293.475586 8.284091 293.544708 21.164474 293.57605 9.125 293.759644 28.265625 293.872589 13.075 293.957703 18.480263 294.173248 45.421513 294.212494 6.0 303.13501 111.25338 303.158844 20.005953 306.122009 134.277527 321.118164 690.286438 321.14032 399.025635 321.222595 12.321428 321.415649 14.166667 323.102325 17.13587 324.153778 5.0 325.037537 6.125 335.131927 31.041666 351.020691 6.05 351.059814 23.055555 351.098938 20.266666 351.196716 18.0625 351.243988 30.016666 351.287903 8.2 351.314087 25.03409 351.34668 9.03125 351.398865 27.003571 351.419159 17.9 351.500214 6.0 351.522766 33.033333 352.260223 16.005434 352.384277 14.0 352.80246 8.284091 353.112335 123.71534 353.150452 7019.112305 353.335663 33.920456 353.378113 67.007576 353.462311 75.009956 353.494843 99.008858 353.514923 92.349808 353.541992 23.113636 353.631165 68.041664 353.673279 27.125 353.707458 31.245001 353.743988 20.11574 353.770355 27.245001 353.842102 5.160714 353.9534 11.208333 353.986023 34.185608 354.103943 9.007353 354.221802 60.782608 354.470581 8.284091 354.530823 17.226852 354.685364 34.462837 354.778564 15.017858 355.071075 18.48077 355.099731 17.015625 355.782623 35.094696 355.913116 9.03125 357.772278 38.0625 357.812408 22.089285 376.721344 15.408334 395.309174 23.640152 431.206604 19.003378 466.764923 60.016666 509.432861 115.900177 509.48056 24.654411 638.867126 90.211845 861.562866 10.03125 1066.85498 17.0 1143.68689 23.432142 1375.772095 19.349138 1442.48877 22.25 1643.307251 68.061569 1643.400146 22.165541 END IONS BEGIN IONS TITLE=CCMSLIB00004722151 PEPMASS=345.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV688330 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)N1CCN(CC1)c1ccc(Oc2ccc(Cl)cc2O)cc1 INCHI=InChI=1S/C18H19ClN2O3/c1-13(22)20-8-10-21(11-9-20)15-3-5-16(6-4-15)24-18-7-2-14(19)12-17(18)23/h2-7,12,23H,8-11H2,1H3 INCHIAUX=YXCULPUNVLAFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722151 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722151 SCANS=45 107.011215 55.55645 113.996841 44.281666 124.978592 459.042236 124.991783 313.041656 125.024231 9.240385 125.163231 6.0625 141.29483 23.337963 141.327408 11.041667 141.430832 13.164474 141.982224 5452.979492 142.0457 71.979652 142.064499 34.685974 142.16095 22.560184 142.188965 25.200001 142.20929 29.165541 142.230453 11.125 142.309021 12.1 142.325378 17.657608 142.367401 54.005814 142.392746 14.284091 142.459274 13.375 142.55426 22.013889 142.988068 607.474426 142.999634 442.934967 143.061493 5.160714 143.202972 8.0 143.348724 11.027778 143.477875 7.05 143.494553 15.045 170.095978 14.13587 175.83316 6.25 196.781189 33.111488 202.511032 10.666667 206.715729 8.0 208.202103 16.0 223.060104 52.448277 233.045425 81.355316 233.066681 20.013159 239.11441 20.720238 240.020172 56.290253 242.036026 49.5 242.130264 7.5625 244.03183 46.145409 267.136139 38.001812 279.745453 12.053572 281.127686 170.644943 281.149353 161.78479 281.172852 30.190475 281.552185 21.028847 299.999481 54.152439 302.717194 22.165541 303.089691 255.240387 303.413666 13.322369 303.44397 19.266666 303.702484 19.692308 303.803955 16.53125 303.840271 15.408334 309.148804 127.058823 309.73645 5.0625 309.816071 10.027778 330.037048 15.266304 339.005737 6.0 339.778046 13.595589 342.912292 10.446428 342.950745 9.446428 342.99173 21.0 343.037262 41.289288 343.083466 87.55645 343.119995 44.150002 343.163483 16.375 343.210968 37.840115 343.251343 36.785713 343.310089 54.066666 343.342224 35.892857 343.396729 30.657608 343.462219 13.020833 343.571838 25.387821 343.604065 39.351746 343.623413 30.368902 343.667297 24.671297 343.750549 16.556818 343.804016 9.102273 343.868225 10.471154 344.026611 12.375 344.073914 13.333333 344.318298 36.406914 344.378113 22.049999 344.473846 15.007353 344.508575 10.45 344.559174 21.003788 344.587158 35.375 344.622192 9.284091 345.040192 109.925926 345.098206 40136.566406 345.117798 27931.478516 345.301117 170.146744 345.378937 154.053574 345.401337 227.122498 345.447021 186.46022 345.472931 135.892853 345.513062 99.055557 345.566833 102.117645 345.606049 167.001663 345.65567 89.595589 345.736603 87.864288 345.767914 57.961956 345.806671 70.054878 345.835938 54.003788 345.8862 71.842102 345.92099 58.240078 345.951508 59.551723 346.014008 84.530884 346.0784 44.061275 346.156952 49.680557 346.208679 30.363636 346.283722 8.125 346.330261 18.322369 346.350281 42.219204 346.440399 11.2 346.460358 15.125 346.512756 26.041666 346.557617 49.049999 346.609314 22.306818 346.673401 30.680555 346.75177 7.102273 346.829102 6.0 347.044495 7.875 347.079895 13.680555 347.166534 20.058823 347.322144 16.041666 347.464783 17.020834 347.529633 23.014706 347.620453 13.148809 347.743683 16.016666 347.854004 6.446429 347.912323 13.360294 348.659027 9.0 348.987427 6.0 349.282928 15.017858 349.46347 9.375 349.484528 17.245001 349.640625 6.011364 349.979248 13.595589 350.588531 15.680555 353.835999 5.160714 359.657776 46.138699 411.796387 35.33654 591.502747 11.0 730.181458 11.005953 896.986023 8.035714 1244.56311 20.326612 1245.440796 5.5 1354.140869 15.083333 1404.583374 74.846649 1404.619873 92.587402 1404.734619 6.446429 1662.303345 94.640465 END IONS BEGIN IONS TITLE=CCMSLIB00004722152 PEPMASS=298.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV676470 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCOc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 INCHI=InChI=1S/C18H21NO3/c1-4-21-16-5-7-17(8-6-16)22-12-18(20)19-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,19,20) INCHIAUX=KMWVITLVGHFHLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722152 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722152 SCANS=46 106.029114 64.853394 108.018936 2322.219482 108.03083 1406.134644 108.063232 74.719337 108.07666 27.140625 108.097794 13.2 108.130913 9.03125 108.183372 18.5 108.214134 12.125 108.463989 28.011364 108.481865 6.05 108.533943 23.11574 109.226196 20.003204 117.032227 94.148491 117.043839 123.142441 118.039017 11.075 119.516296 12.25 120.079025 2340.672363 120.090698 1439.140869 120.192757 11.571428 120.264954 12.360294 120.284042 25.010416 120.29966 38.487904 120.314568 30.266666 120.337677 38.157051 120.524536 5.0 120.537346 5.013889 120.654068 14.5 120.715576 20.089285 121.021889 63.013237 121.072914 128.539185 121.090454 26.00255 121.439079 6.0625 121.458214 13.444445 121.569466 42.349998 122.033295 1620.673096 122.047226 797.004456 122.080948 50.487904 122.099785 9.017858 122.58474 34.003204 122.611191 14.019231 134.033951 37.875 134.049194 11.142858 135.169861 21.285715 137.056427 773.426086 137.072601 389.567566 137.107544 13.444445 137.323502 18.048914 137.445816 9.05 137.590347 17.5 137.60495 11.059211 137.806381 21.84091 147.155472 43.533333 147.201889 17.204546 147.366669 15.625 147.400467 31.405001 147.972443 41.440475 148.013107 6748.983398 148.027405 4374.242676 148.100952 40.016666 148.12352 44.530659 148.144592 57.444443 148.176407 8.875 148.20282 37.011906 148.237823 12.075 148.250534 27.190475 148.352203 6.05 148.403061 20.521551 148.428497 35.007355 148.449692 16.027779 148.62323 11.571428 149.020996 533.444458 149.060684 41.018444 149.391144 33.347221 149.481491 15.125 149.583572 9.142858 149.856018 16.225 150.008621 18.375 151.076508 28.27174 151.08934 42.325001 160.070847 42.0 176.048599 17.008333 176.382614 18.011364 177.051712 3565.159912 177.068298 2003.17395 177.178574 14.041667 177.261368 6.125 177.316956 26.368902 177.330856 32.469444 177.383133 11.778846 177.43309 14.408334 177.497665 15.025 177.525757 14.694445 177.566528 14.571428 177.61557 27.148809 177.659927 17.0 177.73877 19.1875 177.766556 13.444445 179.532303 10.471154 211.04567 23.026163 211.095657 1183.123169 211.113235 692.408813 211.175278 9.013889 211.202316 13.142858 211.293381 20.25 211.432693 6.0 211.48111 29.049999 219.441406 10.027778 224.104752 53.454544 224.119736 69.035156 225.113266 102.525993 225.146927 40.001713 240.13681 183.438782 240.151428 208.167557 240.194962 7.083333 240.382294 6.041667 240.663895 14.0 240.696274 35.111362 250.083389 31.142241 250.113312 15.363636 251.091064 250.128754 251.123962 67.510414 251.163712 9.375 253.02066 12.2 254.111755 58.25 267.329315 14.0 267.417297 7.009615 267.443268 18.125 267.657715 19.361111 267.704681 8.284091 267.76712 29.0 267.937805 17.5 267.968353 8.5625 269.050201 13.595589 269.101501 5853.896484 269.119934 3373.485352 269.211945 34.89352 269.284027 32.020832 269.300964 48.003571 269.349274 36.53125 269.384491 58.288265 269.409515 41.011906 269.486511 32.020832 269.512543 30.025 269.620819 19.0 269.63797 14.090909 269.733307 18.556818 269.952271 15.164474 270.226685 9.007353 270.268219 14.25 271.447601 15.125 271.474823 5.083333 274.060425 9.556818 298.144409 149.381332 298.164001 144.423523 463.699188 5.0 688.18927 8.45 806.023376 30.816668 832.024353 16.004311 951.378967 44.637196 1071.472656 22.041666 1103.595215 46.240002 1241.931763 108.574028 1242.00061 59.284885 END IONS BEGIN IONS TITLE=CCMSLIB00004722153 PEPMASS=372.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=MMV_NEGATIVE NAME=MMV200748 [M-H]- PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(cc1)C2(CCCC2)C(=O)Nc3ccc(Br)cc3 INCHI=InChI=1S/C19H20BrNO2/c1-23-17-10-4-14(5-11-17)19(12-2-3-13-19)18(22)21-16-8-6-15(20)7-9-16/h4-11H,2-3,12-13H2,1H3,(H,21,22) INCHIAUX=YPOCKBKPXKNHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722153 USI=mzspec:GNPS:MMV_NEGATIVE:accession:CCMSLIB00004722153 SCANS=47 118.044556 89.211205 118.07486 7.041667 160.088776 204.070312 160.102798 157.08873 160.146942 10.066176 189.827728 66.306122 189.845428 87.074997 189.864594 25.047619 197.951797 84.591866 197.983795 35.453705 211.182236 13.25 370.633911 10.375 372.060394 1795.061035 372.139404 43.612499 372.19104 6.041667 372.209869 9.0 372.317261 26.03409 372.451508 12.360294 372.504059 20.266304 372.648987 10.666667 372.686554 23.045 372.837311 14.008333 373.374725 23.272728 904.098267 113.401001 904.159302 44.083332 904.232849 9.375 1071.45166 25.246952 1496.093628 60.152779 END IONS