BEGIN IONS TITLE=CCMSLIB00005720323 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GLUTAMIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=33032 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720323 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720323 SCANS=1 56.048592 31.0 56.052818 133.0 56.057049 61.0 56.060219 20.0 77.039787 21.0 83.787971 31.0 84.040138 95.0 84.046608 359.0 84.055656 32.0 84.063431 21.0 85.02523 20.0 85.026543 20.0 85.029137 20.0 102.051697 31.0 102.05455 31.0 102.05883 51.0 102.061684 31.0 130.043808 51.0 130.04863 51.0 130.050247 51.0 130.053467 51.0 130.058289 20.0 148.062241 41.0 148.065674 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720324 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=BETA-ALANINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CN)C(=O)O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=239 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720324 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720324 SCANS=2 54.94022 4.0 55.026051 4.0 55.934509 29.0 55.936619 22.0 55.937679 22.0 55.939789 29.0 55.945068 8.0 56.936661 4.0 57.93803 8.0 57.940182 4.0 57.943401 4.0 61.027599 8.0 61.032009 8.0 69.940666 4.0 71.927307 8.0 71.930901 8.0 71.933296 6.0 71.935692 4.0 71.93689 4.0 72.043488 10.0 72.045883 25.0 72.05307 6.0 72.93528 14.0 72.937691 20.0 72.942513 6.0 72.947342 4.0 72.949753 4.0 76.488167 6.0 80.943916 4.0 81.93248 8.0 81.93631 16.0 81.938873 14.0 81.942703 4.0 82.936028 4.0 82.942459 6.0 82.94503 4.0 90.050209 6.0 90.056908 37.0 90.063606 8.0 90.074333 4.0 90.486099 4.0 90.488777 8.0 98.96376 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720325 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-GLUCOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=439174 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720325 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720325 SCANS=3 53.037991 20.0 53.042099 31.0 53.045189 20.0 53.046219 20.0 53.049301 20.0 55.020821 61.0 56.050701 20.0 56.053871 20.0 60.048981 20.0 68.051697 31.0 69.032227 20.0 69.036926 20.0 70.067047 20.0 78.035454 20.0 78.036713 20.0 81.029037 20.0 81.034119 20.0 81.037933 20.0 83.014473 20.0 83.035049 20.0 84.045311 71.0 84.046608 71.0 96.042198 41.0 96.044968 92.0 96.047737 51.0 96.050499 31.0 97.025558 20.0 97.026947 20.0 97.028343 20.0 97.029732 20.0 98.060051 31.0 98.069832 20.0 126.050453 41.0 126.052032 41.0 126.056793 92.0 138.0448 41.0 138.049774 143.0 138.054749 265.0 138.063049 41.0 138.064697 41.0 138.068024 20.0 144.059921 51.0 144.063309 51.0 144.066696 82.0 168.060883 20.0 168.064529 31.0 168.068192 41.0 186.067184 20.0 186.076813 61.0 204.079147 41.0 204.083176 51.0 204.08519 51.0 204.087204 51.0 204.091248 41.0 204.09729 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720326 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SARCOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=1088 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720326 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720326 SCANS=4 54.94022 4.0 55.026051 4.0 55.934509 29.0 55.936619 22.0 55.937679 22.0 55.939789 29.0 55.945068 8.0 56.936661 4.0 57.93803 8.0 57.940182 4.0 57.943401 4.0 61.027599 8.0 61.032009 8.0 69.940666 4.0 71.927307 8.0 71.930901 8.0 71.933296 6.0 71.935692 4.0 71.93689 4.0 72.043488 10.0 72.045883 25.0 72.05307 6.0 72.93528 14.0 72.937691 20.0 72.942513 6.0 72.947342 4.0 72.949753 4.0 76.488167 6.0 80.943916 4.0 81.93248 8.0 81.93631 16.0 81.938873 14.0 81.942703 4.0 82.936028 4.0 82.942459 6.0 82.94503 4.0 90.050209 6.0 90.056908 37.0 90.063606 8.0 90.074333 4.0 90.486099 4.0 90.488777 8.0 98.96376 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720327 PEPMASS=193.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=QUINATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=6508 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720327 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720327 SCANS=5 55.056419 31.0 55.05957 20.0 55.060612 20.0 55.934509 20.0 65.037132 20.0 65.039413 31.0 65.04055 31.0 65.042824 31.0 69.033409 20.0 69.035751 31.0 69.039284 51.0 77.041031 31.0 83.045341 51.0 83.047913 31.0 83.049202 31.0 83.050484 31.0 93.033653 31.0 95.048714 31.0 95.052841 31.0 95.056969 20.0 100.93531 20.0 111.037148 31.0 111.040123 31.0 111.043098 51.0 111.047562 31.0 121.028259 20.0 129.055664 20.0 139.033417 20.0 139.04007 20.0 147.064224 51.0 147.071075 20.0 157.051178 20.0 175.058945 20.0 193.059921 20.0 193.114838 20.0 193.122681 20.0 206.814728 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720328 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=(S)-DIHYDROOROTATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N PUBMED=439216 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720328 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720328 SCANS=6 52.021019 7.0 53.00201 31.0 53.0051 71.0 53.007149 61.0 53.011261 31.0 53.013321 17.0 55.76572 7.0 55.768879 10.0 55.774151 10.0 55.820549 7.0 55.936619 488.0 55.93874 449.0 55.947182 61.0 55.951401 10.0 55.952461 10.0 55.95668 11.0 56.93985 10.0 56.945179 58.0 56.947311 51.0 56.9505 24.0 56.953701 10.0 56.962219 7.0 56.96648 7.0 60.992321 7.0 61.038631 17.0 61.04084 27.0 61.04414 27.0 61.047451 10.0 61.048561 10.0 61.055168 7.0 70.029243 136.0 70.032784 119.0 70.037514 24.0 70.039871 14.0 70.042229 7.0 70.043411 7.0 70.068222 7.0 71.013161 51.0 71.015541 51.0 71.017921 48.0 71.022682 20.0 71.025047 17.0 71.027443 17.0 71.711967 7.0 71.929703 133.0 71.932098 184.0 71.934486 112.0 71.940483 24.0 71.944069 14.0 72.00515 10.0 72.008743 7.0 72.011139 17.0 72.013527 10.0 72.018333 7.0 72.228127 7.0 72.717239 7.0 72.723251 7.0 72.771423 7.0 72.937691 680.0 72.940102 596.0 72.949753 44.0 72.952164 25.0 72.95578 7.0 72.959396 7.0 72.961807 4.0 72.967827 7.0 72.984718 7.0 73.000397 7.0 73.942993 7.0 73.946617 7.0 73.950272 14.0 74.026756 123.0 74.030411 41.0 74.031616 41.0 74.035271 10.0 74.237038 7.0 80.998543 7.0 81.003616 7.0 83.944397 7.0 84.041428 7.0 85.03434 7.0 85.036949 14.0 85.042152 20.0 85.044746 10.0 85.047363 7.0 87.049522 7.0 87.053467 14.0 87.056107 14.0 87.058739 17.0 87.923607 7.0 88.040131 61.0 88.045433 31.0 88.048073 20.0 89.933708 10.0 89.939056 58.0 89.943077 58.0 89.948433 17.0 96.004852 7.0 96.957443 41.0 96.96022 71.0 96.962997 95.0 96.974121 10.0 97.966423 7.0 97.969208 7.0 98.020912 14.0 98.023697 14.0 98.026497 14.0 98.030693 7.0 99.005898 71.0 99.008713 68.0 99.015717 17.0 99.017143 17.0 100.93248 7.0 100.939568 7.0 100.942413 14.0 100.946663 17.0 100.952332 7.0 113.027359 14.0 113.030357 20.0 113.036362 75.0 113.040863 27.0 113.046867 10.0 113.959747 10.0 113.965782 20.0 113.970306 7.0 114.017029 10.0 114.020042 7.0 114.970154 7.0 114.971657 7.0 116.030602 10.0 116.03669 7.0 116.039726 10.0 116.045807 7.0 116.048851 7.0 116.924911 14.0 116.929489 17.0 116.935593 10.0 116.941704 7.0 117.034843 7.0 117.932999 75.0 117.934532 75.0 117.939133 54.0 117.945267 7.0 124.963966 17.0 124.968712 20.0 124.97818 7.0 128.948242 10.0 128.949844 10.0 128.953049 17.0 128.956253 7.0 131.043793 14.0 131.04541 14.0 141.02626 14.0 142.012024 7.0 142.013718 7.0 142.018753 7.0 158.956909 7.0 158.96225 7.0 158.96759 7.0 159.035233 41.0 159.038788 51.0 159.042358 44.0 159.049469 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720329 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PIPECOLINIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl INCHI=InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)12-10(15)2-1-3-11(12)16/h1-6H INCHIAUX=HDULUCZRGGWTMZ-UHFFFAOYSA-N PUBMED=63100 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720329 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720329 SCANS=7 53.040051 20.0 53.042099 31.0 53.044159 31.0 53.046219 41.0 54.03471 31.0 54.036789 102.0 54.03886 41.0 54.040939 31.0 54.043011 20.0 54.044048 20.0 54.04509 20.0 54.05547 21.0 54.57774 21.0 54.889999 21.0 55.020821 21.0 55.045952 21.0 55.056419 374.0 55.05957 385.0 55.065849 107.0 55.068989 11.0 55.070042 11.0 55.073181 31.0 55.087849 31.0 55.884899 54.0 55.887009 41.0 55.889118 20.0 55.937679 23.0 56.012661 24.0 56.023232 24.0 56.052818 2538.0 56.060219 351.0 56.064449 103.0 56.070789 13.0 56.072899 14.0 56.07502 12.0 56.09193 20.0 56.46682 20.0 56.682369 20.0 57.019772 20.0 57.07095 20.0 57.073078 20.0 57.07415 20.0 57.075211 20.0 57.077351 31.0 59.931992 20.0 59.933079 20.0 60.98901 51.0 60.991211 51.0 60.994518 20.0 60.997829 20.0 65.038277 61.0 65.04055 41.0 65.041687 41.0 65.043968 31.0 65.045097 31.0 65.047379 31.0 67.041183 72.0 67.044647 21.0 67.046959 41.0 67.056213 263.0 67.063148 42.0 67.066612 42.0 67.068916 11.0 68.050537 163.0 68.054024 143.0 68.057518 20.0 68.058693 20.0 68.061012 20.0 69.05452 20.0 69.058037 133.0 69.060387 133.0 69.066254 20.0 69.068604 20.0 69.069771 20.0 69.072121 20.0 70.068222 31.0 80.05481 20.0 82.061577 31.0 82.065422 133.0 82.067978 123.0 82.071823 41.0 82.074371 31.0 83.821571 51.0 83.824158 92.0 83.825447 92.0 83.83062 61.0 83.852592 20.0 84.042717 25.0 84.046608 25.0 84.082848 5504.0 84.097076 43.0 84.159233 15.0 84.292671 15.0 84.36657 14.0 84.458649 20.0 84.46254 20.0 84.479408 20.0 84.483299 20.0 84.548187 20.0 84.570259 20.0 84.637779 20.0 84.667648 20.0 84.676743 20.0 84.740402 20.0 84.766403 20.0 84.827492 20.0 84.832703 20.0 84.884712 20.0 84.943237 31.0 84.983582 20.0 84.994003 20.0 85.003113 20.0 85.055183 20.0 85.154137 20.0 85.156754 20.0 85.334007 20.0 85.504921 20.0 86.258453 20.0 86.552383 20.0 88.9804 31.0 88.983063 31.0 88.992393 20.0 112.07338 41.0 112.074867 41.0 112.077858 31.0 129.686676 21.0 129.689896 21.0 129.714005 21.0 129.749374 21.0 129.78476 21.0 130.085663 1123.0 130.088882 1188.0 130.096939 129.0 130.249939 11.0 130.478806 11.0 130.582031 11.0 130.670776 11.0 130.948471 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720330 PEPMASS=150.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=METHIONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CSCC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=6137 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720330 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720330 SCANS=8 53.04108 31.0 53.043129 20.0 53.045189 14.0 54.032639 7.0 54.036789 10.0 54.03783 10.0 54.043011 10.0 55.02396 7.0 55.044899 7.0 55.87962 7.0 55.88279 14.0 55.884899 17.0 55.88596 17.0 55.894402 7.0 55.939789 8.0 55.97147 7.0 56.016891 8.0 56.051762 1628.0 56.063389 113.0 56.066559 36.0 56.069729 29.0 56.072899 20.0 56.07502 17.0 56.08876 12.0 56.096161 7.0 56.317348 7.0 56.325821 7.0 56.342781 7.0 56.394711 7.0 56.420158 7.0 56.426521 7.0 56.435001 7.0 56.47213 7.0 56.477428 7.0 56.5411 10.0 56.543221 7.0 56.594181 7.0 56.624989 7.0 57.0219 24.0 57.028301 7.0 57.03363 24.0 57.037899 24.0 57.041088 24.0 57.090149 7.0 57.839218 7.0 57.976719 7.0 57.98962 14.0 57.996071 10.0 57.997139 10.0 58.069191 7.0 58.070271 7.0 58.072418 7.0 58.99474 31.0 58.99691 44.0 58.999081 48.0 59.002331 24.0 59.004509 24.0 59.01318 10.0 59.970242 7.0 59.989922 17.0 59.993198 7.0 59.995392 10.0 60.825958 14.0 60.827061 14.0 60.828159 14.0 60.829262 14.0 60.831459 17.0 60.83477 7.0 60.840271 10.0 60.845779 23.0 60.976879 8.0 61.000031 8.0 61.01326 2207.0 61.028709 25.0 61.03091 12.0 61.036419 11.0 61.038631 7.0 61.041939 10.0 61.281509 7.0 61.315769 7.0 61.361099 7.0 61.46508 10.0 61.565842 7.0 61.574699 7.0 61.606831 7.0 61.6567 10.0 61.73653 7.0 61.739861 7.0 61.77314 7.0 61.77758 7.0 61.867481 7.0 61.985241 7.0 62.980572 7.0 63.928509 7.0 63.9319 14.0 63.936409 17.0 63.944321 10.0 63.947701 7.0 63.952221 7.0 64.049339 7.0 64.935852 7.0 64.93927 17.0 66.047401 7.0 70.996513 88.0 70.998894 68.0 71.002457 34.0 71.004837 10.0 71.0084 14.0 71.794479 7.0 72.002747 75.0 72.00515 51.0 72.014732 10.0 72.937691 7.0 73.011253 10.0 73.013657 14.0 73.017288 7.0 73.023323 7.0 74.018257 7.0 74.024338 211.0 74.025551 211.0 74.034058 31.0 74.036484 17.0 74.040131 10.0 74.057137 31.0 74.059563 88.0 74.061996 68.0 74.064423 48.0 74.066856 34.0 74.070503 10.0 74.988159 17.0 74.990608 17.0 74.99305 14.0 74.995499 7.0 74.996719 7.0 75.023613 7.0 75.026062 27.0 75.032173 7.0 77.002617 14.0 77.005096 7.0 77.00882 14.0 80.94265 7.0 80.946457 14.0 80.996002 7.0 84.038841 10.0 84.045311 75.0 84.049187 65.0 85.009613 14.0 85.012207 20.0 85.018723 14.0 85.027832 41.0 85.030441 44.0 85.033043 34.0 85.035637 20.0 85.042152 10.0 86.988953 7.0 87.02713 191.0 87.033707 31.0 87.037666 14.0 87.04425 7.0 87.046883 7.0 89.041656 7.0 90.035477 7.0 90.036812 7.0 90.042183 7.0 90.046204 7.0 91.018639 7.0 91.022682 14.0 91.026718 7.0 102.055977 177.0 102.061684 78.0 102.06881 10.0 102.175797 7.0 103.727013 7.0 103.729881 10.0 103.79171 7.0 104.030586 7.0 104.043541 7.0 104.053619 481.0 104.068024 11.0 104.0709 7.0 104.996048 14.0 105.000389 10.0 105.003281 14.0 105.00473 14.0 105.007622 7.0 105.009071 7.0 105.010513 7.0 105.027878 7.0 105.030769 7.0 105.033661 10.0 105.03656 10.0 105.039452 14.0 132.625732 10.0 132.898987 7.0 132.965729 7.0 133.014557 7.0 133.017822 10.0 133.030838 547.0 133.042236 63.0 133.047119 24.0 133.050385 7.0 134.133774 10.0 150.047653 24.0 150.051117 95.0 150.056305 160.0 150.063217 68.0 150.070129 31.0 150.075317 7.0 150.090881 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720331 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=NC=NC(=C2N1)N INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=190 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720331 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720331 SCANS=9 50.005619 5.0 50.006618 5.0 51.011871 28.0 51.013889 29.0 51.0159 29.0 51.019939 15.0 51.02195 9.0 51.024979 6.0 52.021019 8.0 52.02203 8.0 53.017429 276.0 53.02874 15.0 53.031818 6.0 53.034908 6.0 53.995289 6.0 53.998402 7.0 54.001511 8.0 54.002548 8.0 54.00462 6.0 54.009811 7.0 54.024342 5.0 54.026409 5.0 54.865952 7.0 54.86805 8.0 54.871181 7.0 55.03233 753.0 55.045952 21.0 55.048038 15.0 55.052231 9.0 55.054329 6.0 55.05537 6.0 55.056419 6.0 55.934509 6.0 55.93557 6.0 55.940849 6.0 64.006416 25.0 64.008667 29.0 64.013191 11.0 64.016579 6.0 64.815331 22.0 64.818741 44.0 64.821007 33.0 64.823288 14.0 64.825562 8.0 64.843742 5.0 64.85511 7.0 64.857384 5.0 65.015511 3959.0 65.031441 41.0 65.036003 24.0 65.038277 18.0 65.041687 7.0 65.043968 12.0 65.046242 8.0 65.04966 5.0 65.051933 8.0 65.054207 5.0 65.056488 9.0 66.023323 171.0 66.027901 91.0 66.038223 5.0 66.82637 19.0 66.829826 13.0 67.031937 1481.0 67.049271 13.0 67.051582 10.0 67.053886 12.0 67.058517 5.0 68.027237 6.0 68.035393 7.0 68.038887 10.0 68.042381 10.0 71.932098 5.0 72.938904 21.0 72.941307 11.0 72.943718 6.0 76.004967 30.0 76.008667 28.0 76.011131 15.0 76.014816 7.0 76.77858 6.0 76.779823 6.0 77.015007 485.0 82.038567 200.0 82.042397 225.0 82.056473 5.0 91.011902 6.0 91.015953 16.0 91.019989 15.0 91.737877 8.0 91.743294 26.0 91.745987 12.0 91.748703 10.0 91.750053 10.0 91.793327 7.0 92.0261 3095.0 92.045059 13.0 92.051826 7.0 92.057251 5.0 93.751228 10.0 93.755333 6.0 94.041222 1019.0 94.064499 5.0 94.065857 5.0 108.712563 5.0 109.010078 6.0 109.051353 373.0 109.064621 24.0 109.067574 12.0 118.6623 34.0 118.668449 60.0 118.669991 60.0 118.67614 29.0 118.680763 12.0 118.68383 9.0 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6.0 137.061356 6.0 137.064667 7.0 137.072922 6.0 137.087799 7.0 137.094406 6.0 137.096069 6.0 137.102676 6.0 137.104324 6.0 137.109283 6.0 137.112595 7.0 137.117554 6.0 137.124161 6.0 137.125824 6.0 137.139038 6.0 137.152267 5.0 137.162186 6.0 137.173767 5.0 137.186996 8.0 137.190292 5.0 137.208481 5.0 137.215103 6.0 137.22171 8.0 137.238251 5.0 137.24321 5.0 137.246521 5.0 137.248169 5.0 137.253128 6.0 137.25975 5.0 137.263062 5.0 137.271332 5.0 137.276291 8.0 137.28952 6.0 137.292831 5.0 137.307709 6.0 137.31102 5.0 137.315979 5.0 137.32756 6.0 137.332535 6.0 137.363968 6.0 137.367279 6.0 137.385468 6.0 137.390442 5.0 137.398712 5.0 137.403671 5.0 137.441727 5.0 137.456635 5.0 137.474838 5.0 137.501312 5.0 137.506287 6.0 137.512909 5.0 137.57251 5.0 137.582443 7.0 137.585754 5.0 137.590714 6.0 137.594025 5.0 137.600662 5.0 137.633774 5.0 137.668564 6.0 137.69838 5.0 137.701691 6.0 137.71991 5.0 137.736481 5.0 137.792816 5.0 137.844177 5.0 137.849152 5.0 137.867386 5.0 137.953598 5.0 138.086258 7.0 138.092896 5.0 138.102859 6.0 138.126083 5.0 138.179169 5.0 138.237259 5.0 138.326904 5.0 138.428192 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720332 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5'-METHYLTHIOADENOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=439176 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720332 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720332 SCANS=10 55.019772 57.0 55.021858 59.0 55.0271 25.0 55.030239 57.0 55.03233 61.0 55.03548 49.0 57.036831 94.0 57.03896 59.0 57.044289 12.0 57.99284 12.0 58.995831 37.0 58.998001 51.0 59.000172 29.0 59.003422 12.0 60.004139 18.0 60.009602 12.0 60.827061 37.0 60.829262 22.0 60.83036 22.0 61.01326 2657.0 61.032009 22.0 61.034222 21.0 61.036419 14.0 61.043041 13.0 65.016647 249.0 65.018921 160.0 65.022339 51.0 65.039413 16.0 67.031937 346.0 67.041183 34.0 69.035751 202.0 69.038101 167.0 71.014351 78.0 71.016731 59.0 71.021492 20.0 73.013657 12.0 73.01487 12.0 74.798813 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Patterson DATACOLLECTOR=Philip Smith SMILES=C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OZRNSSUDZOLUSN-LBPRGKRZSA-N PUBMED=98792 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720334 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720334 SCANS=12 54.035751 10.0 55.033379 10.0 56.052818 10.0 69.013474 15.0 81.048103 10.0 83.062073 15.0 92.047768 10.0 106.051727 10.0 108.051231 15.0 108.058571 26.0 108.06591 10.0 110.063477 10.0 110.067917 10.0 110.072372 26.0 110.075333 26.0 119.023949 10.0 119.028557 10.0 120.037933 51.0 120.041023 66.0 120.045662 87.0 120.054947 10.0 120.058037 15.0 122.027344 10.0 122.038254 15.0 122.041367 10.0 133.048752 26.0 133.052002 20.0 133.0569 15.0 135.064011 26.0 135.068924 20.0 136.043564 20.0 136.04686 61.0 136.050156 102.0 136.055084 61.0 136.061676 15.0 150.071869 31.0 150.075317 51.0 150.077057 51.0 150.078781 51.0 150.080505 51.0 150.087433 20.0 151.062668 15.0 160.060501 36.0 160.067657 10.0 161.044281 143.0 161.049652 112.0 161.053238 77.0 161.058624 26.0 161.062195 10.0 170.159119 10.0 177.063141 10.0 177.065018 10.0 177.51236 10.0 177.529282 10.0 177.536819 10.0 177.581955 11.0 177.606415 16.0 177.677902 11.0 178.009232 10.0 178.071396 1096.0 178.088348 76.0 178.112839 6.0 179.194 10.0 179.69133 11.0 269.11264 10.0 295.089417 10.0 297.090942 46.0 297.100677 123.0 297.107971 117.0 297.110413 117.0 297.125 31.0 297.129883 20.0 379.81427 10.0 444.141754 10.0 444.147705 10.0 444.153656 20.0 444.165527 20.0 444.177429 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720335 PEPMASS=241.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYSTINE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H](C(=O)O)N INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=5950 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720336 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720336 SCANS=14 55.934509 14.0 55.937679 20.0 55.939789 24.0 55.942959 7.0 57.93803 7.0 71.929703 10.0 71.932098 7.0 71.93689 7.0 72.936493 7.0 72.937691 7.0 72.938904 7.0 72.940102 7.0 72.944923 10.0 81.941422 10.0 89.943077 7.0 90.05423 7.0 90.055573 7.0 90.490128 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720337 PEPMASS=205.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRYPTOPHAN [M+H]+ PI=Andrew D. 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205.080612 20.0 205.088699 102.0 205.092743 184.0 205.096786 194.0 205.104874 82.0 205.110931 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720338 PEPMASS=325.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=URIDINE-5-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=6030 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720338 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720338 SCANS=16 55.021858 10.0 55.02396 10.0 69.036926 102.0 69.038101 102.0 69.040443 56.0 69.043968 31.0 69.052177 10.0 69.055687 10.0 70.029243 26.0 70.032784 31.0 70.035141 20.0 78.03421 10.0 80.971863 10.0 80.974403 10.0 80.978218 15.0 96.004852 20.0 96.007622 15.0 96.010384 15.0 96.011772 15.0 96.013153 15.0 96.018677 10.0 96.040817 15.0 96.06987 11.0 96.736549 10.0 96.785149 11.0 96.787933 11.0 96.919907 11.0 97.029732 1127.0 97.039467 121.0 97.045029 34.0 97.053368 11.0 97.063103 6.0 97.090927 10.0 97.341461 6.0 98.977814 10.0 98.983421 36.0 98.986229 15.0 98.989037 10.0 110.060516 15.0 113.033363 117.0 113.036362 112.0 113.042374 36.0 113.046867 10.0 113.049873 10.0 115.041298 10.0 120.044113 10.0 120.045662 10.0 138.049774 10.0 138.053085 10.0 138.056412 10.0 148.038193 15.0 166.050217 31.0 167.046738 20.0 167.050385 10.0 191.037125 10.0 195.004639 10.0 209.062027 10.0 213.011673 41.0 213.015793 41.0 227.056274 15.0 227.060516 26.0 227.069031 46.0 227.073288 20.0 227.083923 10.0 325.025848 10.0 325.030945 15.0 325.036041 36.0 325.046204 20.0 325.0513 15.0 325.053833 15.0 325.056396 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720339 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PROLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1C[C@H](NC1)C(=O)O INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=145742 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720339 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720339 SCANS=17 53.037991 20.0 53.040051 61.0 53.042099 61.0 53.044159 51.0 53.048271 20.0 55.939789 31.0 56.057049 20.0 56.938789 20.0 56.94305 20.0 59.933079 20.0 64.092278 21.0 67.846901 31.0 67.856201 21.0 68.04937 252.0 68.052856 327.0 68.055191 243.0 68.057518 137.0 68.061012 21.0 68.06218 21.0 68.063347 21.0 68.396843 11.0 69.850983 102.0 69.853333 82.0 69.856873 92.0 69.85923 71.0 69.86277 31.0 69.900543 83.0 70.031601 27.0 70.068222 7194.0 70.082413 32.0 70.085953 31.0 70.221916 20.0 70.32251 20.0 70.343819 20.0 70.374603 20.0 70.394737 20.0 70.420799 31.0 70.421982 31.0 70.42791 20.0 70.478859 20.0 70.481216 20.0 70.482407 20.0 70.499008 20.0 70.503754 31.0 70.512047 20.0 70.526268 20.0 70.568947 20.0 70.57251 20.0 70.587929 20.0 70.687592 20.0 70.69471 20.0 70.739822 20.0 70.757629 20.0 70.777817 20.0 70.78138 20.0 70.824142 20.0 70.858597 20.0 70.883553 20.0 70.89901 20.0 70.926353 20.0 70.940613 20.0 70.942993 20.0 70.971527 20.0 70.985802 20.0 71.448029 20.0 71.463539 20.0 72.710007 20.0 97.966423 21.0 115.741867 21.0 115.747948 21.0 116.019958 21.0 116.068626 441.0 116.071663 538.0 116.083832 43.0 116.088387 11.0 116.091438 11.0 116.232933 11.0 116.618294 11.0 116.628967 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720340 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THYMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CNC(=O)NC1=O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=1135 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720340 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720340 SCANS=18 51.012878 20.0 51.016911 20.0 52.021019 31.0 52.023048 31.0 52.025089 31.0 52.02713 31.0 53.00304 20.0 53.014351 21.0 53.872959 20.0 53.875031 20.0 53.90094 21.0 53.943439 21.0 54.031601 43.0 54.03886 496.0 54.040939 377.0 54.044048 108.0 54.048199 22.0 54.051319 21.0 54.053391 33.0 54.08453 11.0 54.448502 11.0 55.041759 31.0 55.937679 20.0 56.015831 42.0 56.019001 62.0 56.051762 313.0 56.055988 220.0 56.060219 52.0 56.062328 53.0 57.93803 31.0 67.939949 20.0 81.043007 61.0 81.045563 123.0 81.04937 92.0 81.05191 41.0 82.024513 63.0 82.029617 228.0 82.032173 210.0 82.037277 73.0 82.041122 54.0 82.065422 21.0 83.328598 21.0 83.787971 21.0 84.023323 21.0 84.044006 328.0 84.046608 359.0 84.055656 31.0 84.05825 21.0 84.062134 21.0 84.796303 11.0 84.891212 21.0 108.703728 21.0 108.958504 21.0 109.026291 21.0 109.029243 21.0 109.041031 476.0 109.048401 105.0 109.054298 21.0 109.433487 11.0 109.683197 32.0 109.69207 21.0 110.026459 952.0 110.035347 56.0 110.039787 22.0 110.041267 22.0 110.048683 11.0 110.223488 11.0 111.090714 11.0 126.655006 41.0 126.674072 21.0 126.936363 21.0 127.03022 21.0 127.050903 1422.0 127.062042 110.0 127.068413 54.0 127.563766 11.0 127.651482 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720341 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CARNOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=439224 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720341 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720341 SCANS=19 51.027 8.0 54.03471 65.0 54.03783 102.0 54.04509 22.0 54.047161 14.0 54.050282 8.0 55.020821 74.0 55.02396 61.0 55.028141 22.0 55.04385 39.0 55.048038 20.0 55.049091 20.0 55.05328 12.0 55.88385 10.0 56.053871 717.0 56.064449 48.0 56.069729 24.0 56.073959 7.0 66.035927 263.0 66.043961 39.0 67.043503 27.0 67.045807 25.0 67.048119 16.0 67.05043 8.0 68.050537 319.0 68.054024 338.0 69.041618 10.0 69.04866 49.0 69.05452 10.0 72.047081 31.0 72.938904 12.0 72.941307 8.0 72.943718 8.0 78.035454 20.0 78.037949 14.0 81.045563 503.0 81.055733 52.0 81.06208 15.0 81.804749 10.0 82.053909 513.0 82.056473 423.0 82.062859 60.0 82.070534 14.0 82.807518 29.0 82.811378 12.0 82.813942 12.0 83.063347 2082.0 83.073647 92.0 83.078789 22.0 83.082649 10.0 83.08522 16.0 83.087799 8.0 83.092941 10.0 83.563293 8.0 92.762894 8.0 92.765617 8.0 93.045914 1532.0 93.062248 19.0 93.064972 15.0 93.067703 13.0 93.070419 8.0 94.764038 10.0 94.769539 10.0 94.772293 8.0 95.025322 9.0 95.061096 1035.0 95.076241 41.0 95.080368 12.0 105.045227 20.0 105.049583 14.0 108.057098 8.0 109.042511 10.0 109.061668 14.0 109.064621 20.0 109.074944 14.0 109.724602 16.0 109.727562 27.0 109.731987 47.0 109.733467 47.0 109.736427 51.0 109.739388 39.0 109.74678 8.0 110.072372 6417.0 110.088661 44.0 110.094589 26.0 110.109398 17.0 110.260536 8.0 110.506737 8.0 110.589859 10.0 110.67598 8.0 110.776993 8.0 110.791847 10.0 110.846832 8.0 110.919662 8.0 111.040123 8.0 111.046066 10.0 111.050537 29.0 111.053513 35.0 111.056488 47.0 111.060951 25.0 111.071373 8.0 111.092194 8.0 111.603127 8.0 112.077858 8.0 112.083839 25.0 112.088318 37.0 112.092796 14.0 119.059372 10.0 119.062447 16.0 121.036034 14.0 121.040688 14.0 121.045341 12.0 121.689194 8.0 121.693863 10.0 121.698517 10.0 122.071007 974.0 122.088158 20.0 122.091278 15.0 124.081833 10.0 124.086548 14.0 124.089699 14.0 132.90062 12.0 132.905502 12.0 132.907135 12.0 134.068375 20.0 134.071655 33.0 134.074921 20.0 135.050888 8.0 135.054169 8.0 135.057449 8.0 135.059082 8.0 136.04686 8.0 136.050156 14.0 136.08638 69.0 136.094604 22.0 137.066315 8.0 137.067963 8.0 138.05806 22.0 138.063049 92.0 138.06636 86.0 139.046738 10.0 139.051727 20.0 139.056717 8.0 146.06958 255.0 146.072998 210.0 146.079819 63.0 146.083237 22.0 146.088348 16.0 148.086288 22.0 148.089722 22.0 148.09317 12.0 149.900711 8.0 149.90416 10.0 149.909348 8.0 149.911072 8.0 152.079361 325.0 152.08284 355.0 152.095032 29.0 154.056381 8.0 154.058136 8.0 154.061646 20.0 154.06514 8.0 155.582748 10.0 155.586273 8.0 155.589798 20.0 155.593323 18.0 155.596832 14.0 155.600357 15.0 156.060287 12.0 156.076157 2685.0 156.111435 8.0 156.932663 10.0 163.567459 16.0 163.571075 8.0 163.585526 8.0 164.062515 13.0 164.080597 968.0 164.098679 47.0 166.088425 8.0 166.095703 16.0 166.099335 14.0 166.102982 12.0 180.075668 306.0 180.088928 59.0 180.54007 10.0 180.545761 10.0 181.086761 13.0 181.109558 679.0 182.083527 10.0 182.087341 25.0 182.093063 35.0 182.09877 20.0 182.102585 10.0 192.076538 188.0 192.092194 20.0 198.080048 78.0 198.08403 129.0 198.087997 104.0 198.091965 82.0 198.103897 12.0 209.100815 159.0 209.106934 133.0 209.419373 8.0 209.425507 14.0 209.431641 8.0 209.435715 12.0 209.452057 8.0 210.087921 1376.0 210.106339 59.0 210.110428 18.0 226.412201 8.0 227.092438 11.0 227.113708 940.0 227.130722 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720342 PEPMASS=123.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NICOTINAMIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CN=C1)C(=O)N INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=936 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720342 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720342 SCANS=20 50.0186 1011.0 50.021599 831.0 50.02459 399.0 50.029579 91.0 50.033581 45.0 50.037571 51.0 50.265499 11.0 50.872829 20.0 50.88089 20.0 50.90707 20.0 51.011871 71.0 51.013889 52.0 51.017921 84.0 51.02195 358.0 51.028 1185.0 51.035061 263.0 51.040112 70.0 51.043129 36.0 51.04414 36.0 51.05019 20.0 51.869419 41.0 51.92128 31.0 51.953838 22.0 51.999641 22.0 52.023048 935.0 52.030182 344.0 52.03426 400.0 52.03833 205.0 52.041382 80.0 52.043419 68.0 52.046471 34.0 52.126961 20.0 52.146332 11.0 52.88081 41.0 52.88287 41.0 53.0051 20.0 53.017429 34.0 53.0308 23.0 53.042099 2706.0 53.05341 172.0 53.058559 52.0 53.06369 20.0 53.336552 20.0 53.45517 20.0 53.48304 20.0 53.563599 20.0 54.03471 61.0 54.036789 31.0 54.039902 41.0 54.04509 51.0 55.93346 41.0 55.934509 41.0 55.936619 153.0 55.93874 153.0 55.940849 112.0 55.942959 61.0 55.948238 20.0 65.008667 20.0 68.04937 41.0 68.051697 71.0 68.054024 51.0 68.061012 20.0 72.938904 20.0 75.011391 20.0 76.018517 31.0 76.020981 20.0 76.024673 20.0 77.794968 51.0 77.797447 41.0 77.801193 20.0 77.823608 20.0 77.849762 34.0 78.011757 49.0 78.036713 4102.0 78.047928 57.0 78.054161 55.0 78.085342 15.0 78.498787 20.0 78.741623 20.0 78.826813 20.0 78.9384 21.0 78.973534 21.0 78.976028 21.0 79.036263 43.0 79.043793 538.0 79.051323 87.0 79.055077 32.0 79.058853 22.0 79.063873 11.0 79.076424 11.0 79.535278 20.0 79.802399 71.0 79.804916 102.0 79.808701 71.0 79.812477 31.0 79.813744 31.0 79.817528 20.0 79.821312 20.0 79.822571 20.0 79.847801 31.0 79.856628 20.0 79.876823 26.0 79.917191 26.0 80.020714 26.0 80.051018 6928.0 80.063637 77.0 80.066177 15.0 80.067436 15.0 80.069962 15.0 80.208969 20.0 80.337982 26.0 80.411377 20.0 80.432907 20.0 80.439232 20.0 80.48735 20.0 80.503807 20.0 80.505081 20.0 80.513947 20.0 80.525352 20.0 80.539284 20.0 80.548157 20.0 80.572227 20.0 80.577293 31.0 80.600113 20.0 80.616577 20.0 80.641937 20.0 80.683769 20.0 80.745918 20.0 80.799202 20.0 80.855042 20.0 80.910896 20.0 81.039207 20.0 81.076057 20.0 81.114197 20.0 81.118011 20.0 81.243927 20.0 81.470573 20.0 81.499893 20.0 81.933746 31.0 81.937592 133.0 81.938873 133.0 81.942703 51.0 81.946533 41.0 82.06414 20.0 82.137047 20.0 82.653442 20.0 90.10112 22.0 95.05835 51.0 95.061096 71.0 95.06385 82.0 95.066597 41.0 95.072113 21.0 95.767097 21.0 95.956451 42.0 96.042198 485.0 96.044968 539.0 96.057419 32.0 96.276154 11.0 96.535332 11.0 105.040894 61.0 105.045227 143.0 105.046677 143.0 105.051033 92.0 105.056808 20.0 105.062599 20.0 105.701668 21.0 105.703117 21.0 105.925293 21.0 106.029922 516.0 106.041557 32.0 106.044456 11.0 106.045914 11.0 106.04882 11.0 106.138969 11.0 106.367416 11.0 109.942078 51.0 109.949478 20.0 122.667526 31.0 122.670647 41.0 122.675339 102.0 122.678467 71.0 122.683159 51.0 122.697243 20.0 122.731644 22.0 122.744148 20.0 122.753532 20.0 122.963203 33.0 122.966331 22.0 122.978851 23.0 122.992943 23.0 123.055573 5102.0 123.066544 155.0 123.074364 48.0 123.304688 13.0 123.417572 20.0 123.430122 12.0 123.510117 20.0 123.51796 20.0 123.528954 31.0 123.555618 11.0 123.574448 20.0 123.59642 20.0 123.692169 20.0 123.806808 20.0 123.841362 20.0 123.857071 20.0 123.88221 20.0 124.034668 31.0 124.037811 20.0 124.042526 20.0 124.110138 31.0 124.140022 20.0 124.28791 20.0 124.446907 20.0 124.699013 20.0 124.736839 20.0 126.60894 20.0 127.092278 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720343 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PHENYLALANINE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CNC(=O)NC1=O INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N PUBMED=1174 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720344 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720344 SCANS=22 52.02079 20.0 52.021801 20.0 53.000751 20.0 53.001781 20.0 53.00383 31.0 53.00589 20.0 53.00795 41.0 53.012051 20.0 55.935322 41.0 55.937431 41.0 55.940601 20.0 55.94165 20.0 55.94693 20.0 68.01297 61.0 68.018791 31.0 69.046013 21.0 70.026573 176.0 70.031288 330.0 70.038383 52.0 71.049728 20.0 71.929382 51.0 71.932983 31.0 71.934174 31.0 71.936569 51.0 95.023529 71.0 95.027657 41.0 95.998901 21.0 96.000282 21.0 96.008583 247.0 96.012733 113.0 96.018257 21.0 96.022423 21.0 96.026573 31.0 96.030724 31.0 96.08606 20.0 113.028374 61.0 113.032867 204.0 113.035873 204.0 113.038872 153.0 113.04187 102.0 113.107918 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720345 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ASPARTATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=5960 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720345 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720345 SCANS=23 53.00383 20.0 53.00589 20.0 55.020569 51.0 55.023708 41.0 55.02895 31.0 61.031738 21.0 64.927597 21.0 69.828247 21.0 70.002937 21.0 70.030113 821.0 70.038383 98.0 70.041924 65.0 70.045464 11.0 70.049011 21.0 71.012848 20.0 71.014038 20.0 73.795853 20.0 73.798279 20.0 73.804337 20.0 73.812843 33.0 74.025223 2306.0 74.032516 210.0 74.034943 159.0 74.043442 13.0 74.115128 13.0 74.548401 20.0 75.727989 20.0 76.062492 20.0 86.062828 21.0 87.772377 31.0 87.822647 21.0 88.034439 187.0 88.038406 769.0 88.041061 989.0 88.046356 132.0 88.068893 11.0 88.184174 11.0 88.470741 11.0 116.02858 92.0 116.033142 194.0 116.036186 153.0 134.038376 112.0 134.041641 204.0 134.044922 163.0 134.048187 92.0 134.053085 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720346 PEPMASS=308.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2'-DEOXYCYTIDINE 5-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=13945 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720346 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720346 SCANS=24 51.025761 20.0 52.023842 31.0 53.04084 51.0 53.042889 20.0 67.030479 31.0 67.031639 31.0 67.038567 20.0 68.014137 20.0 68.016457 20.0 69.04718 123.0 69.051872 61.0 69.055389 20.0 80.782349 21.0 81.026138 31.0 81.035027 227.0 81.045197 41.0 81.606613 11.0 94.038071 112.0 94.043549 41.0 94.046288 31.0 94.051773 31.0 95.015266 21.0 95.023529 218.0 95.027657 176.0 95.035912 41.0 111.730927 23.0 111.792107 23.0 112.051964 1915.0 112.068413 85.0 112.379463 12.0 112.568092 20.0 308.067902 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720347 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HYPOXANTHINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1)C(=O)N=CN2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=790 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720347 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720347 SCANS=25 53.015141 10.0 53.018219 10.0 55.027901 46.0 55.032089 163.0 55.03418 123.0 55.039421 56.0 55.041512 26.0 55.044651 20.0 65.011803 51.0 65.015221 71.0 65.019768 36.0 65.022049 31.0 65.024323 15.0 67.032791 56.0 67.036263 26.0 67.039726 10.0 67.040894 10.0 67.93383 10.0 77.012199 15.0 77.01963 10.0 77.039452 10.0 80.944839 10.0 81.071892 10.0 82.03437 15.0 82.038208 51.0 82.040756 107.0 82.04332 87.0 82.048431 31.0 92.022987 46.0 92.025703 51.0 92.029747 26.0 92.03788 10.0 93.010101 20.0 93.012833 10.0 94.0326 15.0 94.04081 102.0 94.044922 66.0 94.049026 15.0 109.070038 10.0 110.030434 97.0 110.034866 179.0 110.036346 179.0 110.039307 107.0 110.043747 31.0 110.048187 10.0 110.049667 10.0 118.915649 10.0 118.917183 10.0 118.918716 10.0 119.024971 15.0 119.032669 164.0 119.037292 293.0 119.041908 82.0 119.046532 36.0 120.015747 20.0 120.020393 20.0 120.02813 15.0 136.61821 10.0 136.623154 10.0 136.631409 15.0 136.64296 16.0 136.71228 10.0 136.897202 10.0 136.933533 11.0 137.045898 860.0 137.059113 42.0 137.062424 22.0 137.06572 16.0 137.643112 10.0 137.682861 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720348 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CREATINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=586 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720348 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720348 SCANS=26 53.015141 6.0 53.017189 6.0 53.019249 3.0 55.029991 16.0 55.032089 17.0 55.03418 14.0 55.038368 3.0 55.039421 3.0 55.934261 7.0 55.937431 5.0 55.939541 5.0 55.94165 5.0 56.034599 3.0 56.042 5.0 56.044109 3.0 56.934269 4.0 56.937469 4.0 57.046169 42.0 57.048302 48.0 57.051498 34.0 57.055759 7.0 57.057899 4.0 57.060032 3.0 58.05603 50.0 58.061409 15.0 58.065708 6.0 58.06786 6.0 59.011829 3.0 59.016171 9.0 59.019421 5.0 62.92765 3.0 62.92989 4.0 62.932129 5.0 62.93549 5.0 62.979172 4.0 62.98365 19.0 62.985889 16.0 62.991489 4.0 69.046013 34.0 69.048347 41.0 69.05304 16.0 71.06282 5.0 71.926987 3.0 71.929382 6.0 71.93058 6.0 71.932983 4.0 72.044357 3.0 72.047958 8.0 72.057549 96.0 72.059937 81.0 72.064743 14.0 72.069527 5.0 72.928932 4.0 72.936157 13.0 72.939781 15.0 72.944603 4.0 72.947006 3.0 73.065224 3.0 73.935379 7.0 73.937813 9.0 73.940231 11.0 73.945084 4.0 86.069366 26.0 86.071999 28.0 86.078537 8.0 86.081161 5.0 87.055733 144.0 87.058357 116.0 87.062309 47.0 87.068893 9.0 87.071533 8.0 87.08075 59.0 87.084702 25.0 87.087334 14.0 87.092613 4.0 88.011917 4.0 88.0159 4.0 88.017227 4.0 88.021187 3.0 89.774078 6.0 89.778084 13.0 89.779427 13.0 89.78611 6.0 89.790123 5.0 89.838287 4.0 89.937317 3.0 89.941353 8.0 90.056511 1440.0 90.073929 5.0 90.07795 3.0 90.496437 3.0 90.511223 3.0 90.539421 3.0 90.668419 3.0 90.676483 3.0 90.898407 4.0 90.903801 6.0 90.906487 4.0 90.940147 6.0 90.973801 3.0 90.977837 7.0 90.980537 4.0 90.98188 4.0 90.988617 4.0 91.792923 3.0 103.955276 4.0 114.064774 54.0 114.066277 54.0 114.073822 12.0 114.078339 8.0 115.045341 20.0 115.049881 38.0 115.05291 31.0 115.057449 8.0 131.662872 7.0 131.666107 9.0 131.670975 11.0 131.675827 7.0 132.006485 3.0 132.060013 6.0 132.076248 1307.0 132.100571 7.0 132.571518 7.0 132.712967 4.0 132.81218 3.0 133.263199 3.0 133.891327 3.0 133.968109 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720349 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXY-1-PHENYLALANINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720349 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720349 SCANS=27 50.01638 31.0 50.018379 20.0 50.02137 41.0 50.027359 20.0 51.022739 31.0 51.025761 133.0 51.027771 102.0 51.02879 102.0 51.031811 41.0 51.03484 20.0 62.019421 20.0 63.021751 20.0 63.023991 41.0 63.025108 41.0 63.02623 41.0 63.029591 41.0 63.03183 20.0 63.034069 20.0 63.942902 21.0 64.428078 21.0 65.041397 282.0 65.04937 31.0 65.051643 21.0 67.046661 20.0 69.010818 21.0 76.80545 42.0 76.851227 21.0 76.859894 21.0 77.040688 447.0 77.045647 139.0 77.048126 43.0 77.050613 21.0 77.053093 11.0 77.054321 11.0 77.055557 11.0 77.064232 11.0 77.924171 11.0 78.037613 31.0 78.616051 21.0 79.054741 289.0 79.061012 83.0 79.064781 31.0 81.031219 31.0 81.035027 71.0 89.038612 123.0 89.047943 20.0 91.05191 41.0 91.055946 41.0 91.058647 20.0 93.029167 51.0 93.034607 163.0 93.037331 174.0 93.044144 51.0 105.037537 20.0 106.061447 61.0 106.062897 61.0 106.065804 143.0 106.084709 21.0 106.723953 21.0 106.961792 21.0 107.047951 448.0 107.050873 395.0 107.055252 150.0 107.061096 21.0 107.062553 21.0 107.06694 32.0 109.024353 41.0 109.02729 20.0 109.030243 41.0 109.033188 31.0 110.039307 20.0 111.04113 61.0 111.044113 102.0 111.050056 71.0 116.043793 20.0 116.046829 41.0 116.049873 20.0 116.054428 20.0 117.034332 31.0 117.063347 20.0 119.049606 31.0 123.040947 51.0 123.044083 92.0 134.051453 41.0 134.057999 153.0 134.061264 133.0 134.067795 20.0 134.892853 21.0 135.03389 51.0 135.03717 144.0 135.04538 369.0 135.053574 103.0 135.058502 20.0 135.063431 11.0 139.027817 20.0 139.031158 102.0 139.034485 214.0 139.039474 286.0 139.042801 235.0 139.049454 104.0 141.939087 21.0 151.603821 21.0 151.676834 21.0 151.713348 21.0 151.98645 21.0 152.066513 606.0 152.071732 722.0 152.087402 32.0 152.148346 11.0 153.060379 11.0 153.062119 11.0 153.063873 11.0 163.032791 41.0 163.038208 102.0 163.041809 92.0 163.047211 20.0 181.04039 41.0 181.046082 133.0 181.051788 143.0 181.05748 41.0 198.059326 20.0 198.075226 112.0 198.079193 51.0 198.087143 20.0 198.10701 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720350 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GUANOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=6802 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720350 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720350 SCANS=28 53.015141 46.0 53.017189 26.0 53.019249 20.0 53.020279 20.0 55.01638 15.0 55.01952 31.0 55.021622 61.0 55.027901 46.0 55.03104 82.0 55.033131 107.0 55.035229 77.0 55.037319 61.0 55.047798 10.0 57.03231 20.0 57.035511 41.0 57.0387 71.0 57.044041 20.0 57.05257 10.0 59.05088 10.0 59.054131 15.0 61.02953 15.0 61.031738 20.0 65.011803 10.0 65.012939 10.0 65.016357 20.0 65.019768 26.0 68.014137 10.0 68.016457 15.0 69.034279 36.0 69.037804 31.0 69.040138 10.0 69.041313 10.0 69.042488 10.0 71.010468 10.0 71.012848 36.0 71.016418 36.0 73.029022 31.0 73.030228 31.0 73.032654 20.0 73.036263 10.0 80.021622 31.0 80.025414 61.0 80.027931 97.0 80.032982 15.0 80.034248 15.0 80.035507 15.0 81.013443 10.0 82.035637 31.0 82.040756 117.0 82.049713 20.0 82.053551 10.0 83.024391 20.0 83.025681 20.0 83.026962 20.0 85.024857 15.0 85.030067 31.0 85.031357 31.0 85.035271 15.0 85.039177 10.0 87.045189 10.0 93.004646 10.0 93.008743 46.0 93.011467 26.0 93.014191 10.0 93.01963 10.0 97.027924 10.0 97.030693 15.0 103.040466 10.0 103.041901 10.0 103.043327 10.0 106.761871 10.0 107.036263 117.0 107.040649 51.0 107.045029 26.0 107.047951 10.0 109.046463 41.0 109.052353 87.0 109.05825 15.0 109.061203 10.0 109.700462 11.0 109.929764 11.0 110.027473 66.0 110.034866 809.0 110.042267 276.0 110.052643 33.0 110.058563 6.0 110.257103 6.0 115.040787 15.0 133.041656 10.0 133.046539 10.0 133.048172 10.0 133.051437 10.0 133.054688 15.0 134.036743 20.0 134.041641 82.0 134.046555 112.0 134.053085 36.0 134.057999 15.0 134.062897 10.0 134.607727 26.0 134.609375 26.0 134.61264 20.0 134.615921 27.0 134.620834 10.0 134.640488 11.0 134.683075 11.0 134.689636 16.0 134.878098 12.0 134.924011 12.0 135.030609 3883.0 135.047012 143.0 135.065063 6.0 135.071625 6.0 135.115921 6.0 135.163513 6.0 135.307983 6.0 135.437729 6.0 135.856979 10.0 136.339508 10.0 137.20459 10.0 137.282303 10.0 151.579483 41.0 151.582962 71.0 151.588181 71.0 151.595139 26.0 151.600342 10.0 151.60556 15.0 151.661179 10.0 151.668137 12.0 151.671616 10.0 151.675095 10.0 151.732468 12.0 151.84552 12.0 151.974274 13.0 152.012558 13.0 152.056076 8399.0 152.076965 51.0 152.20755 8.0 152.287674 7.0 152.312057 10.0 152.329483 10.0 152.420105 7.0 152.46019 7.0 152.503769 15.0 152.512482 10.0 152.53688 10.0 152.557816 10.0 152.570023 15.0 152.660706 10.0 152.679886 10.0 152.72699 10.0 152.728729 10.0 152.83342 10.0 152.87706 10.0 152.882294 10.0 152.885773 10.0 152.946884 15.0 152.957352 10.0 152.983536 10.0 152.999252 15.0 153.041168 15.0 153.058624 10.0 153.076096 10.0 153.077835 10.0 153.144211 10.0 153.283997 10.0 153.294495 10.0 153.411621 10.0 153.481567 10.0 153.701996 10.0 153.735245 10.0 154.046967 10.0 154.108292 10.0 154.318649 10.0 154.522141 10.0 154.687134 10.0 155.005081 10.0 155.747635 10.0 155.916809 10.0 156.019058 10.0 156.068436 10.0 156.767578 10.0 157.379715 10.0 171.137589 10.0 194.07251 10.0 284.084015 51.0 284.088776 51.0 284.098297 112.0 284.103058 112.0 284.11734 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720351 PEPMASS=115.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="5,6-DIHYDROURACIL" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CNC(=O)NC1=O INCHI=InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) INCHIAUX=OIVLITBTBDPEFK-UHFFFAOYSA-N PUBMED=649 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720351 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720351 SCANS=29 54.03862 10.0 54.8563 15.0 55.01952 117.0 55.022659 112.0 55.02581 61.0 55.02895 41.0 55.935322 41.0 55.937431 46.0 55.94165 31.0 55.94482 10.0 56.012421 15.0 56.015579 15.0 56.0177 10.0 56.01981 10.0 56.025089 10.0 61.038361 10.0 61.048279 10.0 70.026573 10.0 70.027748 10.0 70.031288 20.0 70.033653 15.0 70.036018 15.0 70.038383 10.0 70.039558 10.0 72.045563 26.0 72.047958 26.0 72.050346 15.0 73.038673 10.0 73.041092 31.0 73.043503 36.0 73.044708 36.0 87.062309 10.0 96.959793 10.0 98.021881 20.0 98.024673 20.0 98.027473 26.0 98.02887 26.0 115.042313 10.0 115.048363 41.0 115.051392 56.0 115.05442 26.0 115.057449 20.0 115.060478 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720352 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=LYSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=5962 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720352 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720352 SCANS=30 50.018379 20.0 53.04084 31.0 53.044949 31.0 54.037579 102.0 54.040699 61.0 54.043812 20.0 54.045891 31.0 54.89603 21.0 55.056179 259.0 55.061409 125.0 55.06665 31.0 55.379261 11.0 55.881481 41.0 55.883598 31.0 55.896259 22.0 55.940601 23.0 55.945881 23.0 56.053631 1881.0 56.070541 13.0 56.083221 13.0 56.0938 27.0 56.268379 12.0 57.034439 41.0 57.068562 41.0 57.06963 41.0 57.071758 41.0 57.073891 61.0 57.077091 51.0 65.041397 143.0 65.043678 71.0 65.04937 20.0 65.051643 21.0 67.037407 21.0 67.042038 21.0 67.043198 21.0 67.046661 22.0 67.048973 33.0 67.055908 644.0 67.061691 196.0 67.064003 99.0 67.067467 22.0 67.068626 22.0 67.074409 20.0 67.077873 20.0 67.081337 11.0 67.284988 11.0 68.047897 41.0 68.051399 123.0 68.05722 20.0 68.05838 20.0 69.056557 143.0 69.060081 214.0 69.063599 61.0 69.064774 61.0 69.067123 20.0 70.066727 20.0 70.950996 20.0 71.052109 20.0 74.01915 20.0 74.02037 20.0 74.022797 41.0 74.025223 82.0 74.026443 82.0 74.031303 20.0 74.03373 20.0 74.038589 20.0 82.065063 51.0 82.066338 51.0 82.068893 82.0 82.072731 31.0 83.822487 51.0 83.825081 31.0 83.828957 51.0 83.831543 20.0 83.838013 20.0 83.870323 20.0 83.884537 25.0 84.017769 25.0 84.046227 49.0 84.082474 5647.0 84.098007 43.0 84.103188 15.0 84.129082 14.0 84.25602 15.0 84.472549 20.0 84.494614 20.0 84.501099 20.0 84.534843 20.0 84.637413 20.0 84.641296 20.0 84.725739 20.0 84.797218 20.0 84.828423 20.0 84.847923 20.0 84.853127 20.0 84.89344 20.0 84.898643 20.0 84.966293 20.0 84.975403 20.0 85.028763 20.0 85.052193 41.0 85.06131 31.0 85.063911 41.0 85.066513 41.0 85.069122 82.0 85.076927 20.0 85.086037 20.0 85.31929 20.0 85.401459 20.0 94.062714 20.0 94.064087 20.0 94.066833 20.0 94.068192 20.0 95.049667 20.0 95.053802 41.0 101.107971 31.0 102.088333 20.0 102.09404 20.0 112.074387 20.0 112.075867 20.0 112.07737 20.0 112.08036 31.0 112.086342 20.0 129.096802 31.0 129.098404 31.0 129.101608 31.0 129.108032 31.0 129.116043 31.0 129.682892 31.0 129.690933 31.0 129.87587 21.0 130.073822 21.0 130.077042 85.0 130.0867 864.0 130.097977 64.0 130.183334 11.0 130.557266 11.0 130.93013 11.0 132.688568 11.0 147.104675 72.0 147.108109 143.0 147.111526 184.0 147.114944 194.0 147.118378 112.0 147.123505 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720353 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TYROSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720353 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720353 SCANS=31 50.01339 20.0 50.018379 123.0 50.02037 82.0 50.023369 51.0 50.031361 21.0 50.628231 21.0 51.021721 125.0 51.025761 385.0 51.031811 136.0 51.033821 63.0 51.039879 31.0 53.03775 20.0 53.042889 31.0 53.045979 20.0 55.020569 31.0 55.022659 20.0 55.023708 20.0 61.007481 20.0 63.025108 20.0 63.027351 41.0 63.043041 21.0 64.844597 21.0 64.84687 21.0 64.849136 21.0 65.041397 641.0 65.051643 32.0 65.060753 11.0 65.076698 11.0 65.112007 11.0 66.045959 20.0 66.047112 20.0 66.050552 20.0 67.054764 31.0 67.057068 20.0 67.058228 20.0 67.05938 20.0 75.022057 31.0 75.023277 31.0 75.024513 31.0 75.025726 31.0 76.798027 21.0 76.810402 20.0 76.819061 21.0 76.827721 22.0 77.041931 992.0 77.04689 179.0 77.049362 112.0 77.051842 23.0 77.333382 11.0 77.381813 11.0 77.574402 11.0 79.052231 20.0 79.055992 61.0 79.058502 31.0 79.063522 20.0 81.074432 20.0 89.038612 31.0 90.044456 20.0 90.049812 31.0 90.778671 32.0 90.800194 23.0 90.829788 22.0 91.027657 22.0 91.055946 1881.0 91.086937 12.0 91.17588 12.0 92.05143 20.0 93.033249 20.0 93.038696 20.0 93.057762 31.0 93.061836 20.0 93.072739 20.0 93.074097 20.0 94.04081 51.0 94.042183 51.0 94.044922 51.0 94.107903 21.0 94.656471 21.0 94.766373 21.0 94.989128 21.0 95.042793 64.0 95.046921 245.0 95.051048 458.0 95.055183 192.0 95.062057 85.0 95.067574 21.0 95.147423 11.0 101.035591 20.0 101.041267 20.0 103.054787 41.0 103.057663 31.0 103.060516 31.0 105.622849 21.0 106.067261 21.0 107.0056 21.0 107.047951 408.0 107.050873 307.0 107.062553 42.0 107.669579 11.0 107.798523 11.0 108.083054 20.0 109.061203 31.0 109.068573 20.0 109.070038 20.0 117.052658 20.0 117.05571 41.0 117.057243 41.0 118.059761 20.0 118.064362 31.0 118.065903 31.0 118.070503 73.0 118.683311 21.0 118.801758 21.0 119.038834 32.0 119.049606 563.0 119.060387 64.0 119.066551 21.0 119.07888 11.0 120.05442 11.0 122.659172 21.0 122.676369 21.0 122.94545 21.0 122.95327 21.0 123.031548 21.0 123.040947 422.0 123.044083 583.0 123.047211 573.0 123.058167 32.0 123.062866 11.0 124.383392 11.0 124.652763 11.0 134.062897 20.0 135.022415 21.0 135.671112 21.0 135.70401 21.0 135.743469 21.0 135.745117 21.0 135.973831 21.0 136.074265 909.0 136.090729 43.0 136.636368 11.0 137.06076 21.0 137.069031 21.0 140.960281 20.0 147.036194 71.0 147.037918 71.0 147.046478 184.0 147.049896 112.0 147.056747 20.0 147.058456 20.0 165.046906 123.0 165.050537 276.0 165.055984 265.0 165.066864 31.0 182.07132 20.0 182.077042 71.0 182.080841 123.0 182.08847 61.0 182.094177 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720354 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ASPARAGINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)C(=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=6267 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720354 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720354 SCANS=32 53.00589 20.0 53.009998 10.0 60.045429 10.0 60.047619 10.0 60.04871 10.0 60.0509 10.0 70.031288 61.0 70.032471 61.0 70.034843 46.0 70.037193 20.0 70.069099 10.0 71.93058 10.0 73.027817 10.0 73.801918 10.0 73.803131 10.0 73.832237 11.0 73.932953 10.0 73.936592 10.0 74.025223 520.0 74.032516 97.0 74.037369 27.0 74.051949 11.0 74.936501 15.0 87.049141 15.0 87.055733 112.0 87.058357 77.0 87.062309 41.0 87.066261 10.0 87.067574 10.0 88.038406 36.0 88.041061 26.0 88.042389 26.0 88.047691 10.0 91.930923 10.0 98.021881 15.0 98.023277 15.0 99.006866 10.0 116.031616 36.0 116.033142 36.0 116.037697 26.0 116.040741 15.0 116.046829 15.0 133.057938 46.0 133.061203 61.0 133.067719 20.0 133.070969 15.0 133.072601 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720355 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=VALINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=6287 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720355 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720355 SCANS=33 53.03981 48.0 53.04187 48.0 53.045979 34.0 53.048031 14.0 54.89185 7.0 54.894989 10.0 54.936829 10.0 55.022659 7.0 55.023708 7.0 55.05722 745.0 55.070839 22.0 55.07922 12.0 55.660099 7.0 55.933201 7.0 55.936371 31.0 55.94165 10.0 55.94693 7.0 55.963829 7.0 56.05151 197.0 56.059971 65.0 56.063141 17.0 56.067371 10.0 56.072651 7.0 56.078991 7.0 56.88422 7.0 56.888481 7.0 56.89061 7.0 56.899132 7.0 57.005661 7.0 57.025909 7.0 57.035511 7.0 57.036579 7.0 57.060032 325.0 57.064301 179.0 57.06963 28.0 57.07283 24.0 57.074959 7.0 57.36969 7.0 57.89695 7.0 58.06356 14.0 58.06678 48.0 58.070011 41.0 58.072159 10.0 58.07539 14.0 58.081841 7.0 59.04871 17.0 59.05088 34.0 59.053051 48.0 59.058472 17.0 59.074749 14.0 59.07692 10.0 71.86116 7.0 71.863564 10.0 71.865936 10.0 71.873123 7.0 71.910233 7.0 71.925797 10.0 71.929382 17.0 71.931778 18.0 71.935371 7.0 71.938957 7.0 71.990463 7.0 72.046761 7.0 72.08271 987.0 72.094704 41.0 72.097092 34.0 72.099487 7.0 72.100693 7.0 72.104286 9.0 72.331017 7.0 72.416283 7.0 72.934959 17.0 72.939781 37.0 72.943398 27.0 73.002487 7.0 73.482109 7.0 83.052696 7.0 89.935989 10.0 89.940002 7.0 89.941353 7.0 118.08123 24.0 118.085838 34.0 118.091972 24.0 118.095039 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720356 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HOMOSERINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CO)[C@@H](C(=O)O)N INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=12647 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720356 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720356 SCANS=34 55.01638 4.0 55.01952 8.0 55.022659 10.0 55.024761 4.0 55.026852 8.0 55.882542 8.0 55.893089 4.0 55.91737 4.0 55.942711 4.0 56.042 4.0 56.05257 429.0 56.06525 17.0 56.06842 6.0 56.076881 4.0 56.28426 4.0 56.32346 4.0 56.377499 6.0 56.393398 4.0 56.465511 4.0 56.512192 4.0 56.520679 4.0 57.023781 4.0 60.98653 12.0 60.988739 16.0 60.993149 4.0 73.027817 4.0 73.834663 10.0 74.021584 18.0 74.022797 18.0 74.026443 29.0 74.030083 25.0 74.032516 8.0 74.060463 270.0 74.062881 293.0 74.075027 8.0 74.081108 4.0 84.044937 18.0 84.046227 18.0 84.04882 6.0 84.055298 4.0 84.057877 4.0 85.031357 4.0 102.015602 4.0 102.051247 10.0 102.056953 16.0 102.065514 4.0 120.060608 18.0 120.066803 29.0 120.071426 14.0 120.077621 4.0 120.082268 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720357 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PYRIDOXINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)CO)CO INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=1054 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720357 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720357 SCANS=35 50.01738 236.0 50.019371 247.0 50.023369 167.0 50.02636 52.0 50.028358 42.0 50.030361 16.0 51.010639 11.0 51.015671 16.0 51.027771 815.0 51.03685 85.0 51.04089 23.0 51.043911 23.0 52.019772 20.0 52.021801 26.0 52.023842 20.0 52.027908 20.0 52.03199 15.0 52.033001 15.0 52.03606 20.0 52.037079 20.0 53.00486 92.0 53.00692 92.0 53.009998 41.0 53.016171 21.0 53.018219 21.0 53.034672 16.0 53.04084 343.0 53.042889 381.0 53.049061 77.0 53.051121 49.0 53.053181 22.0 53.055229 16.0 54.035511 56.0 54.037579 92.0 54.040699 71.0 54.04277 15.0 54.046921 20.0 55.01952 20.0 55.027901 15.0 55.05304 26.0 55.05513 36.0 55.05827 41.0 55.059319 41.0 55.061409 31.0 55.06456 15.0 55.937431 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12.0 133.858658 18.0 133.89949 12.0 133.989349 13.0 133.994263 17.0 134.044922 21.0 134.059631 9551.0 134.082504 21.0 134.538956 15.0 134.574982 20.0 134.629028 20.0 134.704376 20.0 134.72731 15.0 134.763367 15.0 134.805969 15.0 134.830566 15.0 134.843674 15.0 134.86499 15.0 134.866623 15.0 134.920731 15.0 134.94696 15.0 135.027328 15.0 135.030609 15.0 135.042099 15.0 135.063431 20.0 135.066711 41.0 135.073273 26.0 135.081467 15.0 135.088028 15.0 135.111008 15.0 135.12085 15.0 135.239029 15.0 135.628372 15.0 135.72374 15.0 135.899765 15.0 135.960663 15.0 136.036392 26.0 136.039673 15.0 136.044617 20.0 136.047913 15.0 137.040939 61.0 137.045898 138.0 137.052505 61.0 137.059113 15.0 150.048737 51.0 150.055649 133.0 150.062561 36.0 150.066025 20.0 151.586441 15.0 151.59166 41.0 151.593399 41.0 151.595139 41.0 151.598602 51.0 151.600342 51.0 151.602081 51.0 151.6073 20.0 151.610779 26.0 151.629898 15.0 151.676834 15.0 151.694214 20.0 151.720291 11.0 151.762039 11.0 151.895966 11.0 151.913361 11.0 151.941208 11.0 151.974274 11.0 151.976013 11.0 152.069992 4872.0 152.089142 49.0 152.237152 12.0 152.962585 15.0 153.114517 15.0 153.194885 15.0 153.243805 15.0 169.5439 15.0 169.556778 16.0 169.562286 16.0 169.584351 11.0 169.643173 16.0 169.979813 11.0 170.077377 1337.0 170.095779 33.0 170.099457 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720358 PEPMASS=332.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYADENOSINE MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O INCHI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N PUBMED=12599 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720358 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720358 SCANS=36 53.043919 2.0 81.035027 20.0 81.038849 11.0 81.042664 2.0 81.04393 2.0 84.958488 2.0 92.024338 3.0 92.025703 3.0 119.028053 2.0 119.03421 8.0 119.037292 9.0 136.059433 100.0 136.062729 101.0 136.080841 4.0 140.915039 2.0 140.920059 2.0 140.921738 2.0 217.836182 2.0 217.842422 2.0 234.090164 2.0 234.094482 2.0 249.858948 2.0 285.895172 2.0 290.862152 2.0 290.88382 2.0 331.819061 2.0 332.063385 7.0 332.071106 10.0 332.076263 12.0 332.086548 2.0 332.099426 3.0 332.104553 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720359 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NICOTINAMIDE MONONUCLEOTIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N PUBMED=14180 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720359 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720359 SCANS=37 51.026772 8.0 51.027771 8.0 53.04084 20.0 53.042889 23.0 53.044949 18.0 53.048031 5.0 53.049061 5.0 53.052151 8.0 69.031929 38.0 69.034279 71.0 69.036621 64.0 69.041313 18.0 69.04483 13.0 77.84568 5.0 78.03511 94.0 78.043854 15.0 79.809608 10.0 80.040558 5.0 80.0494 311.0 80.051933 298.0 80.060768 26.0 80.065819 10.0 80.072144 5.0 80.974052 18.0 81.797997 5.0 95.05793 8.0 95.063438 5.0 96.039017 8.0 96.045929 46.0 96.051468 15.0 96.722237 5.0 96.727798 5.0 96.733353 16.0 96.737518 5.0 96.801392 5.0 96.811119 5.0 96.829178 5.0 97.030693 712.0 97.043213 41.0 97.409286 5.0 97.766289 5.0 98.977371 5.0 98.980179 8.0 98.981583 8.0 98.984398 20.0 98.987213 8.0 98.988609 8.0 98.991417 8.0 105.040443 5.0 105.046227 5.0 106.028008 61.0 106.030907 33.0 106.036728 8.0 106.039627 13.0 122.665428 5.0 122.668556 23.0 122.671677 26.0 122.673248 26.0 122.674812 26.0 122.679497 15.0 122.684189 18.0 122.688881 8.0 122.698273 5.0 122.737358 5.0 122.748306 5.0 122.74987 5.0 122.839043 6.0 122.964233 6.0 123.037811 14.0 123.055038 3557.0 123.080093 6.0 123.095757 5.0 123.238319 5.0 123.413902 5.0 123.45311 5.0 123.487617 5.0 123.508011 5.0 123.602158 5.0 123.617851 5.0 123.63826 5.0 123.668083 5.0 123.72303 5.0 123.732452 5.0 123.785851 5.0 123.790558 5.0 123.796837 5.0 123.8424 5.0 123.914673 5.0 123.971237 5.0 124.106453 5.0 124.145767 5.0 124.156776 5.0 124.229149 5.0 124.485748 8.0 124.509369 5.0 124.873497 5.0 125.080238 5.0 125.238167 5.0 125.462593 5.0 126.762512 5.0 149.021637 5.0 213.010757 8.0 335.03598 8.0 335.059235 153.0 335.064423 128.0 335.079926 36.0 335.092834 8.0 335.095428 8.0 335.108337 5.0 335.110931 5.0 335.116089 5.0 335.126434 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720360 PEPMASS=77.0173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THIOUREA [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(=S)(N)N INCHI=InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) INCHIAUX=UMGDCJDMYOKAJW-UHFFFAOYSA-N PUBMED=2723790 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720360 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720360 SCANS=38 58.982559 14.0 58.98473 17.0 58.98798 20.0 59.810471 7.0 59.81266 14.0 59.815929 18.0 59.830132 7.0 59.843231 7.0 59.979809 7.0 59.992939 1270.0 60.003868 69.0 60.007149 23.0 60.010429 7.0 60.014801 7.0 60.01918 4.0 60.034489 7.0 60.20853 7.0 60.254539 7.0 60.33017 7.0 60.676048 7.0 77.00972 7.0 77.017151 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720361 PEPMASS=106.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DIETHANOLAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CO)NCCO INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N PUBMED=8113 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720361 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720361 SCANS=39 53.04187 10.0 53.042889 10.0 54.036541 15.0 55.042561 31.0 55.0457 41.0 55.05304 15.0 56.050461 10.0 56.053631 15.0 56.05891 10.0 60.04871 15.0 62.059441 20.0 62.062778 26.0 62.06501 31.0 64.937843 10.0 68.04557 10.0 68.046738 10.0 68.050232 46.0 68.052559 51.0 68.056053 20.0 68.05722 20.0 68.060707 10.0 68.063042 10.0 69.854202 20.0 69.929733 11.0 69.933273 11.0 69.935631 11.0 70.067917 888.0 70.078552 44.0 70.083267 11.0 70.084457 11.0 70.196777 6.0 70.512917 10.0 70.93911 10.0 74.010651 10.0 87.806778 10.0 87.827942 21.0 88.076828 615.0 88.084778 92.0 89.115891 10.0 89.197197 10.0 89.357246 10.0 105.756363 10.0 105.766533 15.0 105.830406 10.0 105.83477 10.0 106.041092 10.0 106.077438 11.0 106.087624 441.0 106.103607 16.0 108.453194 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720362 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-AMINOISOBUTANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(CN)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N PUBMED=64956 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720362 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720362 SCANS=40 50.02037 7.0 53.947338 3.0 55.01952 3.0 55.023708 3.0 55.02895 3.0 55.029991 3.0 55.940601 3.0 57.034439 17.0 57.0387 3.0 57.042969 7.0 57.05896 3.0 57.848621 3.0 58.064629 3.0 58.06678 3.0 58.070011 3.0 58.071091 3.0 58.932701 3.0 59.04871 7.0 59.053051 3.0 59.055222 3.0 59.932812 3.0 60.045429 3.0 60.98764 3.0 61.038361 3.0 62.7967 3.0 62.976929 3.0 62.981411 20.0 62.98365 24.0 62.985889 17.0 62.98925 10.0 62.992611 10.0 63.228119 3.0 64.475677 3.0 69.934464 3.0 86.056282 7.0 86.060211 14.0 86.062828 7.0 86.065437 17.0 88.482689 3.0 90.987267 3.0 90.995354 3.0 104.008537 3.0 104.009972 3.0 104.071892 3.0 104.073334 3.0 104.074768 3.0 104.079086 3.0 105.134499 3.0 118.917183 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720363 PEPMASS=179.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYS-GLY [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)NCC(=O)O)N)S INCHI=InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 INCHIAUX=ZUKPVRWZDMRIEO-VKHMYHEASA-N PUBMED=439498 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720363 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720363 SCANS=41 57.987209 31.0 57.988289 31.0 57.991508 51.0 57.99366 20.0 57.999031 21.0 58.00333 21.0 58.826542 21.0 58.99231 42.0 58.998821 306.0 59.002071 148.0 59.006409 32.0 59.01075 11.0 59.014 11.0 76.016953 31.0 76.020653 133.0 76.023102 163.0 76.031723 31.0 78.021393 20.0 86.992523 20.0 86.993828 20.0 116.01033 20.0 116.013367 20.0 116.017937 31.0 116.024017 20.0 116.027061 20.0 118.920273 20.0 144.011856 20.0 162.016006 31.0 162.019592 41.0 162.024994 41.0 162.033966 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720364 PEPMASS=118.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GUANIDINOACETATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(=O)O)N=C(N)N INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=763 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720364 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720364 SCANS=42 54.863621 5.0 54.870941 5.0 54.894989 5.0 54.89917 5.0 54.903358 5.0 54.967178 5.0 55.03104 607.0 55.033131 607.0 55.044651 22.0 55.046749 14.0 55.049889 23.0 55.05513 8.0 55.551682 5.0 55.766521 5.0 55.935322 28.0 55.936371 28.0 55.93848 54.0 55.94482 10.0 55.984951 5.0 56.03566 8.0 56.037769 15.0 56.03989 20.0 56.040939 20.0 56.04517 8.0 56.047291 8.0 56.050461 5.0 56.940659 5.0 56.950249 5.0 57.04723 8.0 57.051498 5.0 57.427441 5.0 58.064629 13.0 58.06678 13.0 58.06786 13.0 58.070011 18.0 58.073238 5.0 58.07431 5.0 58.078621 8.0 59.008579 5.0 59.011829 10.0 59.016171 74.0 59.021591 5.0 59.024849 8.0 59.05088 5.0 59.074749 5.0 59.07909 8.0 60.060741 5.0 71.837227 8.0 71.839622 18.0 71.843208 8.0 71.93058 23.0 71.932983 23.0 71.942558 5.0 71.943764 5.0 72.056351 1027.0 72.058746 916.0 72.070717 37.0 72.073128 11.0 72.077919 8.0 72.080307 8.0 72.0923 5.0 72.2854 5.0 72.448723 5.0 72.48838 5.0 72.496788 5.0 72.715714 5.0 72.819267 8.0 72.844566 8.0 72.859032 5.0 72.907227 5.0 72.938583 87.0 72.947006 15.0 72.949417 8.0 72.954247 5.0 72.973541 5.0 72.986809 5.0 73.007309 5.0 73.032654 8.0 73.041092 478.0 73.050743 43.0 73.053146 18.0 73.064011 84.0 73.066429 79.0 73.06884 46.0 73.073669 10.0 73.077293 8.0 73.078491 8.0 73.1147 5.0 73.368401 5.0 73.611641 5.0 73.623756 5.0 73.640717 5.0 74.058022 5.0 75.807861 8.0 75.810318 5.0 75.811546 5.0 75.812767 5.0 75.825073 8.0 75.90007 5.0 75.938202 5.0 76.040337 619.0 76.051407 32.0 76.056343 5.0 76.0588 5.0 76.060043 5.0 76.061256 5.0 76.257141 5.0 77.548286 5.0 88.078163 5.0 89.937317 10.0 89.941353 26.0 89.944023 13.0 89.946701 10.0 89.950706 5.0 100.049011 18.0 100.051826 31.0 100.054657 18.0 100.720833 8.0 100.729332 5.0 100.778931 5.0 100.78318 5.0 100.956146 5.0 101.035591 392.0 101.045517 34.0 101.051201 18.0 101.774788 5.0 117.688873 8.0 117.704178 5.0 117.935547 10.0 118.059761 520.0 118.062828 506.0 118.070503 80.0 118.08123 5.0 118.087372 5.0 118.564934 5.0 119.03421 5.0 119.630989 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720365 PEPMASS=114.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CREATININE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1CC(=O)N=C1N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=588 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720365 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720365 SCANS=43 55.03104 41.0 55.038368 20.0 55.933201 31.0 55.935322 31.0 55.936371 31.0 55.93848 20.0 55.940601 41.0 55.949039 20.0 56.040939 31.0 57.044041 20.0 57.046169 20.0 57.048302 20.0 57.04937 20.0 72.039574 20.0 72.044357 82.0 72.046761 143.0 72.047958 143.0 72.053963 20.0 72.056351 20.0 72.058746 20.0 72.933746 31.0 72.938583 102.0 72.942192 41.0 72.95546 21.0 85.812881 21.0 85.822037 21.0 86.057587 21.0 86.073303 572.0 86.081161 65.0 86.083794 32.0 86.085091 32.0 86.087723 32.0 86.297401 11.0 86.926697 11.0 99.040581 20.0 113.71376 31.0 113.718277 20.0 113.71978 20.0 113.722794 20.0 113.7258 20.0 113.84024 21.0 114.001457 22.0 114.010513 22.0 114.027077 22.0 114.066277 1580.0 114.073822 216.0 114.08136 34.0 114.084373 11.0 114.085876 11.0 114.096443 11.0 114.435959 11.0 114.534126 11.0 114.618752 20.0 114.866737 20.0 116.712334 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720366 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-TRYPTOPHAN [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=439917 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720366 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720366 SCANS=44 50.01738 31.0 50.018379 31.0 51.02475 123.0 51.026772 71.0 51.027771 71.0 51.029789 102.0 51.032822 31.0 62.018311 31.0 63.025108 82.0 63.027351 51.0 65.035713 52.0 65.041397 198.0 65.04937 31.0 65.051643 31.0 74.022797 31.0 74.02401 31.0 74.026443 71.0 74.030083 41.0 75.025726 31.0 75.637123 21.0 76.806686 42.0 77.028313 21.0 77.040688 706.0 77.049362 65.0 79.053482 51.0 79.055992 31.0 79.057251 31.0 79.059761 31.0 88.034439 51.0 88.037086 31.0 88.041061 71.0 88.759102 21.0 88.821617 42.0 89.039948 403.0 89.049271 64.0 89.051933 32.0 89.054604 21.0 89.299881 21.0 90.036423 41.0 90.041779 52.0 90.048477 323.0 90.778671 53.0 90.917259 22.0 91.055946 1673.0 91.066727 83.0 91.069427 35.0 91.383583 22.0 93.055038 41.0 93.057762 51.0 93.060493 71.0 93.06321 31.0 101.035591 31.0 101.03701 31.0 101.041267 41.0 102.044121 61.0 102.046967 61.0 102.051247 51.0 102.739769 31.0 102.791283 21.0 102.822769 21.0 103.054787 362.0 103.064827 64.0 103.067703 32.0 103.073433 21.0 104.047409 31.0 104.051727 41.0 104.053169 41.0 105.070824 194.0 105.078056 61.0 105.080963 41.0 106.067261 31.0 106.06871 31.0 113.037369 31.0 113.040367 31.0 114.045174 71.0 114.048187 41.0 114.700378 31.0 114.701889 31.0 114.70491 33.0 114.766907 41.0 114.769943 23.0 114.795647 24.0 115.05442 3350.0 115.069557 114.0 115.074097 28.0 115.075623 28.0 115.925201 21.0 115.993607 21.0 116.007294 21.0 116.008812 21.0 116.042267 167.0 116.049873 361.0 116.054428 266.0 116.057472 149.0 116.063553 129.0 116.066597 106.0 116.697067 51.0 116.700127 41.0 116.703171 31.0 116.774857 23.0 116.927452 23.0 117.012947 23.0 117.058769 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Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=439281 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720367 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720367 SCANS=45 53.04187 20.0 53.042889 20.0 53.044949 20.0 55.022659 31.0 56.050461 20.0 56.05257 41.0 60.044331 20.0 61.028431 31.0 61.031738 20.0 69.036621 20.0 70.065552 20.0 71.049728 20.0 81.031219 31.0 82.068893 20.0 83.788887 20.0 84.039757 41.0 84.042351 123.0 84.044937 133.0 84.046227 133.0 84.04882 112.0 84.051407 51.0 85.030067 20.0 96.041779 41.0 96.044548 82.0 96.047318 82.0 96.05423 20.0 97.029297 20.0 108.041946 31.0 126.045143 31.0 126.051483 51.0 126.056236 92.0 126.060989 31.0 138.05249 102.0 138.055817 51.0 138.057465 51.0 138.060791 20.0 138.062439 20.0 144.064377 31.0 144.067764 41.0 144.074554 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720368 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="LL-2,6-DIAMINOHEPTANEDIOATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=439283 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720368 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720368 SCANS=46 51.022739 20.0 51.023739 20.0 51.026772 31.0 51.02879 20.0 53.04187 532.0 53.054199 16.0 53.059349 17.0 53.06757 17.0 54.036541 307.0 54.03862 388.0 54.04277 111.0 54.049 16.0 54.889759 97.0 54.8908 97.0 54.89394 82.0 54.89603 66.0 54.900219 20.0 54.91172 20.0 55.017429 31.0 55.020569 56.0 55.022659 46.0 55.024761 89.0 55.05722 12168.0 55.067699 173.0 55.071892 32.0 55.072941 32.0 55.07608 78.0 55.294201 26.0 55.339352 20.0 55.368759 20.0 55.372959 20.0 55.385559 20.0 55.38871 31.0 55.423389 20.0 55.425491 36.0 55.430752 20.0 55.438099 26.0 55.515911 26.0 55.518009 26.0 55.52327 20.0 55.5401 20.0 55.581139 20.0 55.609558 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174.07341 1344.0 174.090164 87.0 190.504013 41.0 190.505966 41.0 190.507919 41.0 190.513763 26.0 191.102646 2672.0 191.120209 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720369 PEPMASS=162.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=AMINOADIPATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CC(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=92136 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720369 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720369 SCANS=47 53.03878 10.0 53.04187 10.0 54.035511 10.0 54.85421 21.0 54.88871 11.0 55.021622 724.0 55.03104 66.0 55.03418 33.0 55.038368 12.0 55.05304 15.0 55.056179 48.0 55.05827 72.0 55.061409 18.0 55.063511 10.0 55.067699 13.0 55.883598 10.0 55.933201 10.0 55.93848 10.0 55.94376 10.0 56.021919 10.0 56.05151 358.0 56.053631 369.0 56.05891 80.0 56.06102 59.0 56.06525 11.0 56.067371 10.0 56.06842 10.0 56.069481 10.0 57.033371 10.0 57.036579 10.0 57.03764 10.0 57.0387 10.0 57.039768 10.0 57.042969 10.0 63.029591 10.0 68.052559 15.0 69.033096 10.0 69.034279 10.0 69.035454 10.0 69.038971 15.0 69.857742 15.0 70.059647 16.0 70.067917 293.0 70.07737 26.0 70.080917 16.0 71.047348 15.0 71.049728 26.0 71.052109 26.0 71.055679 15.0 73.026611 10.0 73.030228 20.0 73.033852 26.0 97.757912 15.0 97.812363 16.0 97.83609 11.0 98.052643 55.0 98.062424 933.0 98.076393 22.0 98.079193 6.0 98.080589 6.0 98.150513 6.0 99.041977 20.0 99.046204 15.0 99.049011 26.0 99.053223 10.0 100.03772 10.0 100.039131 10.0 100.043373 10.0 106.065804 10.0 115.715553 10.0 116.051392 15.0 116.071159 211.0 116.07724 67.0 116.080276 31.0 116.086372 15.0 134.064529 10.0 143.617416 10.0 144.050827 10.0 144.064377 235.0 144.067764 184.0 144.074554 36.0 144.077942 31.0 144.081329 10.0 162.051941 26.0 162.064514 31.0 162.071716 102.0 162.077103 77.0 162.078903 77.0 162.08609 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720370 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYCYTIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=13711 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720370 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720370 SCANS=48 52.019772 7.0 52.021801 7.0 56.94173 7.0 67.029327 7.0 67.031639 7.0 67.033951 7.0 67.035103 7.0 69.04483 10.0 69.049522 17.0 71.053299 7.0 73.030228 7.0 94.039436 17.0 94.042183 17.0 95.019402 10.0 95.023529 34.0 95.026283 27.0 95.031776 14.0 95.034538 7.0 99.043388 7.0 112.041496 20.0 112.047493 146.0 112.050484 197.0 112.053459 129.0 112.060944 27.0 112.063919 14.0 117.051132 10.0 117.05571 7.0 145.913742 7.0 228.04335 7.0 228.100906 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720371 PEPMASS=260.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-GLUCOSAMINE 6-PHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-UKFBFLRUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720371 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720371 SCANS=49 53.03672 20.0 53.03878 51.0 53.03981 51.0 53.042889 51.0 53.044949 41.0 53.045979 41.0 55.054081 20.0 55.056179 20.0 55.059319 20.0 56.05151 41.0 56.053631 61.0 56.05891 20.0 57.033371 20.0 57.035511 20.0 60.047619 20.0 68.051399 20.0 68.052559 20.0 68.053726 20.0 69.035454 31.0 69.036621 31.0 70.065552 82.0 70.069099 41.0 70.071457 31.0 70.074997 20.0 72.049156 20.0 78.032623 20.0 80.045624 31.0 80.048141 71.0 80.0494 71.0 80.051933 123.0 80.059509 41.0 80.968971 20.0 80.970238 20.0 80.971512 20.0 80.975319 41.0 80.976593 41.0 81.029953 31.0 81.032494 61.0 81.035027 41.0 83.037247 20.0 84.037178 20.0 84.039757 20.0 84.042351 102.0 84.044937 133.0 84.047531 174.0 84.059181 20.0 85.028763 20.0 96.044548 20.0 97.048767 31.0 98.054031 20.0 98.056824 143.0 98.059624 133.0 98.063812 123.0 98.068008 31.0 98.069397 31.0 98.980179 41.0 98.982986 92.0 98.985802 92.0 98.992821 20.0 108.040489 112.0 108.044891 133.0 108.049294 61.0 108.052231 31.0 108.055161 20.0 108.056633 20.0 109.024353 31.0 109.028763 41.0 118.049019 21.0 122.976753 20.0 122.986153 20.0 125.661903 21.0 126.054649 426.0 126.065742 62.0 126.916733 11.0 127.039223 20.0 144.055908 20.0 144.060989 123.0 144.064377 112.0 144.072861 71.0 161.000595 20.0 188.993118 20.0 206.014755 123.0 206.020844 143.0 206.026917 61.0 206.03299 51.0 206.037048 41.0 224.019485 20.0 224.025818 20.0 224.027939 20.0 224.030045 20.0 224.034271 20.0 224.038498 20.0 242.039871 41.0 242.044266 20.0 260.042023 20.0 260.044281 20.0 260.053406 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720372 PEPMASS=132.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=BIS(3-AMINOPROPYL)AMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CN)CNCCCN INCHI=InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 INCHIAUX=OTBHHUPVCYLGQO-UHFFFAOYSA-N PUBMED=5942 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720372 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720372 SCANS=50 54.03447 4.0 54.036541 6.0 54.037579 6.0 54.039661 6.0 55.041512 4.0 55.042561 4.0 55.936371 25.0 55.93848 14.0 55.939541 14.0 55.942711 4.0 55.94693 4.0 56.047291 6.0 56.0494 18.0 56.05151 41.0 56.053631 31.0 56.05574 25.0 56.05891 8.0 56.06102 4.0 56.935341 6.0 56.93853 4.0 56.940659 6.0 57.060032 4.0 57.063229 6.0 57.889431 4.0 57.890499 4.0 57.892651 8.0 57.89587 6.0 57.89695 6.0 57.904461 4.0 57.933472 8.0 58.061409 22.0 58.06786 835.0 58.081841 29.0 58.084 9.0 58.086151 9.0 58.089371 11.0 58.095829 4.0 58.09798 4.0 58.388859 6.0 58.419071 4.0 58.42231 4.0 58.453602 4.0 58.461151 6.0 58.529171 4.0 58.605881 4.0 58.726971 4.0 59.18655 4.0 60.985432 4.0 61.930519 6.0 62.92989 6.0 62.93325 8.0 62.937729 4.0 62.980289 8.0 62.98365 25.0 62.985889 18.0 62.988129 16.0 62.991489 6.0 62.993729 4.0 68.053726 4.0 69.84948 4.0 69.850662 4.0 69.85302 8.0 69.85656 4.0 69.858917 4.0 69.8601 4.0 69.876617 6.0 70.046654 4.0 70.047829 4.0 70.066727 502.0 70.076187 52.0 70.080917 13.0 70.08564 6.0 70.089188 4.0 70.104553 4.0 71.619637 4.0 71.926987 4.0 71.931778 10.0 71.936569 4.0 71.937767 4.0 72.081512 4.0 72.927727 4.0 72.928932 4.0 72.931343 16.0 72.934959 14.0 72.93737 20.0 72.940987 18.0 72.944603 4.0 73.932953 4.0 73.937813 14.0 73.939018 14.0 73.941437 8.0 73.942657 8.0 73.945084 10.0 75.092987 63.0 75.097893 25.0 75.100327 12.0 86.096893 8.0 86.099503 6.0 86.104736 4.0 87.089973 4.0 87.092613 4.0 87.093933 4.0 87.095238 4.0 87.097878 4.0 87.09919 4.0 88.011917 6.0 88.013252 6.0 88.017227 4.0 89.938667 4.0 89.941353 6.0 90.903801 12.0 90.907837 6.0 90.91053 4.0 90.94149 8.0 90.972458 4.0 90.976486 4.0 90.979187 10.0 90.98188 4.0 97.791412 4.0 97.794197 10.0 97.796997 6.0 97.798393 6.0 97.799789 6.0 97.802582 8.0 97.843071 4.0 98.019089 4.0 98.051231 4.0 98.097366 866.0 98.109947 35.0 98.11834 9.0 98.126732 5.0 98.13372 4.0 98.735962 4.0 98.744377 4.0 99.071487 4.0 114.769943 4.0 114.841026 4.0 115.063507 4.0 115.110451 8.0 115.122566 348.0 115.125603 326.0 115.1362 25.0 115.139229 11.0 131.740631 4.0 131.742249 4.0 131.743881 4.0 131.747116 4.0 132.058395 4.0 132.06488 4.0 132.081116 4.0 132.102203 4.0 132.150879 420.0 132.167114 15.0 132.170349 4.0 132.173599 4.0 132.978165 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720373 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THEOPHYLLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=2153 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720373 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720373 SCANS=51 51.01265 8.0 51.01366 8.0 52.021801 67.0 52.025879 18.0 52.027908 18.0 52.030972 8.0 52.033001 8.0 53.016171 204.0 53.021309 112.0 53.023361 54.0 53.025421 37.0 53.0285 12.0 54.00127 14.0 54.004379 12.0 54.025131 373.0 54.03447 83.0 54.036541 109.0 54.039661 95.0 54.043812 24.0 54.046921 11.0 54.05315 8.0 54.94939 8.0 55.03104 108.0 55.033131 110.0 55.04047 18.0 55.041512 18.0 55.04361 8.0 55.0457 8.0 55.046749 8.0 56.01347 10.0 56.015579 12.0 56.0177 16.0 56.05151 25.0 56.053631 37.0 56.05785 10.0 56.06102 10.0 57.04723 39.0 57.04937 63.0 57.054699 16.0 58.028061 14.0 58.031288 18.0 58.03344 14.0 58.036671 8.0 65.015221 10.0 66.023018 65.0 66.0299 25.0 66.032204 20.0 66.034492 37.0 66.039078 29.0 66.041367 8.0 67.009682 10.0 67.030479 289.0 67.045509 12.0 67.047821 8.0 68.016457 37.0 68.018791 20.0 68.039749 174.0 68.042084 125.0 68.050232 22.0 68.053726 10.0 68.056053 8.0 68.832687 20.0 68.836197 31.0 68.839706 27.0 68.843224 12.0 69.04718 3627.0 69.064774 11.0 69.067123 21.0 69.071823 9.0 69.088242 8.0 69.403053 8.0 69.499519 8.0 69.670273 8.0 70.027748 10.0 70.030113 16.0 70.032471 18.0 72.045563 8.0 77.010963 8.0 79.03215 39.0 79.03466 20.0 80.012779 37.0 80.019096 8.0 80.026672 8.0 81.00708 37.0 81.009621 39.0 81.012161 35.0 81.015984 8.0 81.017242 8.0 81.031219 10.0 81.035027 35.0 81.046471 210.0 81.052834 59.0 82.016472 82.0 82.024139 29.0 82.026703 12.0 82.029259 18.0 82.031807 8.0 82.04332 14.0 82.050987 10.0 82.053551 10.0 82.054817 10.0 82.056107 10.0 82.057388 10.0 83.023109 208.0 83.025681 227.0 83.032112 37.0 83.034683 31.0 83.059128 47.0 83.061699 57.0 83.06942 10.0 84.055298 12.0 84.056587 12.0 84.060471 8.0 93.00602 8.0 93.027802 12.0 93.031883 27.0 93.034607 33.0 93.038696 35.0 93.045502 170.0 93.055038 25.0 94.04081 649.0 94.05587 13.0 94.057243 13.0 95.016647 8.0 95.023529 106.0 95.026283 121.0 95.034538 18.0 95.042793 8.0 95.045547 18.0 95.048286 55.0 95.055183 12.0 95.05793 8.0 95.059311 8.0 95.758377 20.0 95.761147 29.0 95.765297 22.0 95.770821 10.0 96.033478 9.0 96.056999 2734.0 96.074989 18.0 97.03904 167.0 97.041817 170.0 97.047394 33.0 97.051559 10.0 103.026138 8.0 103.031868 8.0 106.035278 12.0 106.036728 12.0 106.039627 22.0 106.045464 12.0 107.028961 8.0 107.036263 10.0 108.053703 249.0 108.065437 35.0 108.069839 12.0 109.028763 529.0 109.061203 9.0 109.06562 10.0 109.070038 7.0 110.037827 8.0 110.070412 163.0 110.073372 149.0 120.045143 14.0 120.055969 180.0 121.051033 202.0 121.066559 12.0 122.025253 12.0 122.036163 114.0 122.043961 31.0 122.048637 16.0 122.056427 106.0 122.059563 125.0 123.042511 18.0 123.047211 8.0 123.661797 47.0 123.66494 92.0 123.668083 84.0 123.675926 37.0 123.682213 16.0 123.68692 8.0 123.734016 20.0 123.738739 8.0 123.745018 10.0 123.986969 7.0 123.999542 9.0 124.051422 6984.0 124.071861 8.0 124.424316 8.0 124.507797 8.0 124.594437 8.0 124.610207 12.0 124.621231 8.0 124.627541 8.0 124.636993 10.0 124.707916 8.0 124.709503 8.0 124.777298 8.0 124.8041 8.0 124.889267 10.0 124.908211 10.0 124.955544 8.0 125.081818 8.0 125.176559 8.0 125.342453 8.0 135.061783 10.0 135.066711 12.0 136.013336 14.0 136.01828 16.0 136.65451 8.0 136.65947 8.0 137.045898 8.0 137.049194 10.0 137.057465 8.0 137.082245 537.0 148.034119 12.0 149.035416 37.0 149.040588 129.0 149.044037 178.0 163.058029 135.0 163.061646 151.0 163.072449 39.0 166.045868 47.0 166.049515 47.0 166.053146 35.0 166.056778 14.0 180.508957 112.0 180.512741 112.0 180.524124 39.0 180.527924 20.0 180.535507 14.0 180.543091 12.0 180.594315 12.0 180.605698 18.0 180.609482 12.0 180.615173 14.0 180.903656 7.0 181.070786 6252.0 181.095474 7.0 181.319702 14.0 181.511749 18.0 181.528854 8.0 181.620163 8.0 181.627777 10.0 181.631577 8.0 181.644897 8.0 181.648697 10.0 181.650604 10.0 181.656311 8.0 181.662018 8.0 181.669632 8.0 181.732422 12.0 181.736237 10.0 181.753357 12.0 181.757172 14.0 181.823776 8.0 181.85614 8.0 181.865662 8.0 181.875183 10.0 181.884705 8.0 181.892319 10.0 181.974182 8.0 181.977997 8.0 181.985611 8.0 182.07132 10.0 182.077042 8.0 182.08847 8.0 182.12085 10.0 182.1418 8.0 182.17038 8.0 182.210403 8.0 182.290436 8.0 182.292343 8.0 182.490616 8.0 182.585983 8.0 182.729065 8.0 182.75769 8.0 182.774872 8.0 182.793945 8.0 182.795853 8.0 182.929489 10.0 183.068893 8.0 183.114731 8.0 183.131927 12.0 183.359329 8.0 184.078751 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720374 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=LEUCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)CC(C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=857 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720374 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720374 SCANS=52 51.023739 7.0 53.03981 7.0 53.04084 7.0 53.042889 14.0 53.044949 7.0 53.047009 7.0 55.017429 17.0 55.020569 51.0 55.023708 37.0 55.029991 7.0 55.032089 7.0 55.051991 10.0 55.054081 20.0 55.05513 20.0 55.05827 41.0 55.061409 48.0 55.065609 14.0 55.934261 10.0 55.937431 20.0 55.940601 7.0 55.942711 7.0 56.05151 17.0 56.05468 10.0 56.934269 10.0 56.936401 7.0 56.93853 14.0 57.021648 10.0 57.024849 24.0 57.028049 7.0 57.030182 7.0 58.046341 10.0 58.065708 14.0 58.068939 17.0 58.070011 17.0 58.072159 7.0 58.073238 7.0 58.07539 7.0 62.92989 14.0 62.93549 14.0 62.984772 7.0 62.985889 7.0 62.987011 7.0 62.98925 10.0 62.993729 7.0 69.071823 54.0 69.074158 48.0 69.07885 7.0 69.080017 7.0 69.0812 7.0 70.063187 14.0 70.066727 24.0 71.93058 10.0 71.934174 7.0 72.08271 7.0 72.085114 7.0 72.931343 7.0 72.933746 14.0 72.93737 20.0 72.939781 17.0 72.942192 14.0 72.944603 10.0 73.026611 10.0 73.027817 10.0 73.030228 10.0 73.032654 14.0 73.036263 7.0 73.062813 7.0 73.066429 31.0 73.06884 7.0 73.070053 7.0 73.071251 7.0 73.939018 17.0 73.941437 17.0 73.943871 10.0 75.031853 7.0 75.033073 7.0 77.043167 7.0 81.033768 7.0 85.828583 7.0 85.831192 14.0 85.835114 14.0 85.83773 14.0 85.839043 14.0 85.841652 7.0 85.842957 7.0 85.883507 7.0 85.899208 7.0 85.904442 7.0 85.921463 7.0 86.05497 7.0 86.09819 1710.0 86.11129 31.0 86.113907 12.0 86.117844 4.0 86.120461 8.0 86.279053 4.0 86.406281 7.0 86.483719 7.0 86.548058 7.0 86.601913 7.0 86.664978 7.0 86.670227 7.0 86.718857 7.0 86.73201 7.0 86.75042 7.0 86.788551 7.0 86.812233 7.0 86.972763 7.0 87.001732 7.0 87.976173 7.0 88.013252 10.0 88.0159 20.0 90.905144 10.0 90.906487 10.0 90.944183 7.0 90.977837 10.0 90.979187 10.0 90.98188 10.0 98.094566 14.0 98.097366 17.0 98.101562 10.0 98.104347 7.0 115.121063 10.0 115.124077 10.0 115.125603 10.0 115.127113 10.0 115.128632 10.0 131.9319 7.0 132.0 7.0 132.00325 7.0 132.081116 7.0 132.094086 24.0 132.097336 95.0 132.102203 116.0 132.111938 27.0 132.115173 14.0 132.116806 14.0 132.144394 7.0 132.146011 7.0 132.149261 14.0 132.155746 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720375 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=BETAINE [M+H]+ PI=Andrew D. 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TITLE=CCMSLIB00005720377 PEPMASS=154.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-SULFINO-L-ALANINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)S(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=1549098 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720377 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720377 SCANS=55 55.017429 20.0 55.020569 51.0 55.022659 51.0 63.000462 20.0 64.97197 20.0 64.976517 20.0 71.033073 20.0 71.036636 20.0 73.025414 20.0 73.029022 102.0 73.032654 41.0 73.035057 31.0 74.02037 20.0 74.022797 41.0 74.025223 92.0 74.027657 61.0 74.030083 41.0 74.037369 20.0 88.038406 20.0 89.046608 31.0 89.051933 20.0 136.000168 20.0 136.001816 20.0 154.017181 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720378 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=O-SUCCINYL-L-HOMOSERINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=439406 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720378 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720378 SCANS=56 55.017429 16.0 55.021622 30.0 55.024761 16.0 55.02895 6.0 55.032089 3.0 55.88887 2.0 55.93848 2.0 56.05257 118.0 56.05785 41.0 56.06525 8.0 56.06842 4.0 56.30545 2.0 56.969429 2.0 72.943398 3.0 73.02179 2.0 73.029022 38.0 73.031441 40.0 73.038673 9.0 73.042297 4.0 73.83345 3.0 74.025223 43.0 74.02887 28.0 74.036163 5.0 74.044662 2.0 74.061668 105.0 74.072601 8.0 74.076248 4.0 74.084747 2.0 84.043648 27.0 84.046227 21.0 84.051407 5.0 84.054001 3.0 84.056587 2.0 84.957176 3.0 84.96109 2.0 84.962387 2.0 84.967598 2.0 85.028763 4.0 85.032669 5.0 85.035271 3.0 101.017143 8.0 101.019981 32.0 101.024239 43.0 101.034172 5.0 102.045547 3.0 102.055527 114.0 102.065514 17.0 102.069794 5.0 102.072647 2.0 110.060043 3.0 111.884666 2.0 111.887657 3.0 111.89064 3.0 111.893631 3.0 111.895119 3.0 111.898109 2.0 113.906517 3.0 113.911041 3.0 116.909126 2.0 120.065247 38.0 120.071426 15.0 120.074532 7.0 120.077621 3.0 126.048309 2.0 126.054649 4.0 126.056236 4.0 126.057823 4.0 126.060989 2.0 127.887077 3.0 128.875549 2.0 132.89679 2.0 132.898407 2.0 132.904922 4.0 132.911438 2.0 134.922379 2.0 138.049179 2.0 138.050827 2.0 138.05249 2.0 138.055817 4.0 138.059128 2.0 138.062439 2.0 157.897247 2.0 160.907471 2.0 174.075272 2.0 174.077133 2.0 178.906113 2.0 178.90799 2.0 178.919327 2.0 184.055771 9.0 184.061523 7.0 184.065353 5.0 184.076843 2.0 201.88205 4.0 201.884064 4.0 201.888077 5.0 202.070633 6.0 202.074646 8.0 202.078659 2.0 206.91333 2.0 220.071213 18.0 220.075394 30.0 220.07959 44.0 220.085876 29.0 220.100525 3.0 220.104721 3.0 220.129852 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720379 PEPMASS=126.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=(2-AMINOETHYL)PHOSPHONATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CP(=O)(O)O)N INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=339 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720379 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720379 SCANS=57 54.041729 10.0 54.049 10.0 54.051071 10.0 55.936371 31.0 55.93848 10.0 56.940659 10.0 60.43438 11.0 61.980511 10.0 61.983849 10.0 61.987179 10.0 62.776562 15.0 62.779919 10.0 62.81012 11.0 62.81572 11.0 62.82579 11.0 62.965721 1148.0 62.981411 12.0 62.99934 6.0 63.97226 10.0 63.97451 20.0 63.979031 15.0 64.981079 138.0 64.983353 92.0 64.990181 10.0 68.052559 10.0 68.054893 15.0 69.057739 10.0 72.938583 10.0 78.037613 11.0 78.755043 21.0 78.797653 11.0 78.988228 66.0 78.997009 931.0 79.00705 22.0 79.008301 22.0 79.00956 22.0 79.01458 16.0 79.020851 6.0 79.497162 10.0 79.990051 179.0 79.997627 51.0 80.000153 15.0 80.002678 10.0 80.048141 10.0 80.051933 10.0 80.725273 31.0 80.731613 26.0 80.736679 11.0 80.774742 23.0 80.8293 11.0 80.939758 11.0 80.975319 2000.0 80.990562 30.0 80.994377 14.0 81.000717 21.0 81.04393 6.0 81.191406 6.0 81.396332 10.0 81.588753 10.0 83.730759 10.0 84.953293 10.0 84.959793 26.0 84.96109 26.0 84.962387 26.0 84.964989 36.0 84.968887 20.0 90.724876 10.0 90.770607 10.0 90.909187 10.0 90.995354 381.0 90.998039 302.0 91.007469 21.0 91.012863 21.0 96.041779 26.0 96.044548 15.0 96.047318 10.0 96.052849 10.0 96.708359 31.0 96.920883 10.0 97.005669 425.0 97.014008 53.0 97.998123 10.0 98.05822 10.0 98.980179 31.0 98.987213 51.0 98.994217 15.0 98.998444 10.0 108.015549 15.0 108.018478 36.0 108.021423 46.0 108.024353 26.0 108.028763 26.0 108.043427 10.0 108.046356 10.0 108.667938 15.0 108.670883 10.0 108.67382 26.0 108.70031 11.0 108.729752 11.0 108.738579 11.0 109.00518 923.0 109.021393 6.0 109.028763 6.0 109.030243 6.0 109.205719 6.0 110.028954 10.0 110.40686 10.0 110.926613 10.0 125.641327 16.0 125.965912 10.0 126.018204 10.0 126.030884 482.0 126.045143 37.0 126.049896 16.0 126.05307 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720380 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SELENOMETHIONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[Se]CC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=105024 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720380 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720380 SCANS=58 53.03981 15.0 53.042889 20.0 53.044949 20.0 54.049 10.0 55.87727 10.0 56.01664 21.0 56.05257 483.0 56.05468 424.0 56.05785 177.0 56.059971 91.0 56.06208 70.0 56.06525 21.0 57.034439 15.0 57.035511 15.0 57.0387 10.0 68.023453 15.0 74.026443 82.0 74.02887 36.0 74.060463 36.0 74.062881 26.0 74.065323 10.0 79.913063 20.0 79.915581 26.0 80.920708 41.0 80.924507 87.0 80.930862 41.0 81.915497 10.0 82.067619 10.0 82.939522 194.0 82.949806 26.0 82.952377 10.0 84.039757 10.0 84.042351 10.0 84.046227 20.0 84.04882 31.0 85.027458 15.0 85.031357 20.0 92.921631 56.0 92.924347 87.0 92.929787 36.0 92.933884 15.0 93.923119 10.0 93.931328 128.0 93.935432 61.0 93.938171 41.0 93.942284 10.0 93.945007 10.0 94.921722 10.0 94.938232 66.0 94.943733 41.0 96.937553 31.0 96.940331 20.0 96.954231 15.0 102.051247 46.0 102.055527 92.0 102.059807 41.0 106.073067 10.0 106.934059 20.0 106.938438 82.0 106.942818 51.0 108.61644 21.0 108.62085 21.0 108.944763 27.0 108.956551 492.0 118.944901 10.0 119.947723 10.0 119.949257 10.0 120.948547 10.0 120.951653 10.0 120.956306 10.0 120.957863 10.0 122.942307 10.0 122.965797 10.0 122.968933 10.0 123.949242 10.0 123.955528 10.0 132.952118 41.0 132.955383 26.0 132.960266 20.0 134.963364 71.0 134.966644 77.0 134.969925 123.0 134.973206 107.0 138.964584 10.0 138.967911 10.0 138.9729 10.0 151.98645 26.0 151.989929 107.0 151.995148 153.0 151.998627 133.0 152.009079 20.0 152.939896 20.0 152.945129 15.0 152.981796 10.0 180.408447 10.0 180.973923 283.0 180.977707 297.0 180.983414 149.0 180.991013 26.0 197.993774 36.0 197.999741 82.0 198.001724 82.0 198.009674 15.0 198.017609 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720381 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GLUCOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720381 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720381 SCANS=59 53.03878 26.0 53.04084 56.0 53.042889 41.0 53.047009 20.0 54.03447 10.0 54.035511 10.0 54.037579 10.0 54.040699 15.0 55.018471 36.0 55.020569 36.0 55.023708 36.0 55.02581 31.0 55.056179 10.0 55.060371 20.0 55.937431 10.0 56.053631 143.0 56.059971 26.0 57.033371 41.0 57.035511 36.0 57.03764 46.0 57.039768 36.0 57.041901 20.0 57.044041 20.0 57.046169 10.0 57.808899 10.0 58.031288 41.0 58.035591 20.0 58.06786 26.0 58.071091 20.0 59.034611 15.0 59.037861 10.0 59.86507 10.0 60.04324 155.0 60.047619 223.0 60.05418 78.0 60.05637 26.0 60.05965 10.0 60.98653 10.0 60.989841 10.0 60.99094 10.0 61.02623 15.0 61.028431 82.0 61.03064 66.0 61.032841 61.0 61.035049 51.0 61.039459 10.0 66.042519 10.0 68.04557 15.0 68.049057 56.0 68.051399 112.0 68.054893 82.0 68.05838 15.0 68.061867 15.0 68.825661 10.0 69.033096 107.0 69.035454 128.0 69.037804 77.0 69.042488 31.0 69.04483 15.0 69.062431 20.0 70.026573 10.0 70.028931 26.0 70.032471 20.0 70.034843 15.0 70.036018 15.0 70.064369 66.0 70.067917 107.0 70.072639 26.0 70.074997 10.0 71.012848 10.0 71.016418 10.0 71.017609 10.0 71.052109 15.0 71.825256 10.0 71.82885 15.0 71.875519 10.0 72.025192 10.0 72.045563 366.0 72.05275 100.0 72.057549 21.0 73.029022 61.0 73.031441 31.0 73.033852 36.0 74.060463 10.0 74.062881 10.0 78.031372 10.0 78.038857 15.0 80.046883 36.0 80.050667 61.0 80.053192 51.0 80.056976 20.0 81.028679 10.0 81.033768 26.0 81.036308 31.0 81.037567 31.0 83.015388 15.0 83.044983 10.0 83.052696 10.0 83.325653 10.0 84.046227 364.0 84.056587 32.0 84.059181 16.0 84.109657 10.0 84.486816 10.0 85.02356 26.0 85.028763 128.0 85.031357 123.0 85.035271 66.0 85.040482 10.0 85.053497 10.0 86.058899 20.0 86.060211 20.0 86.065437 20.0 90.057854 10.0 90.059196 10.0 96.039017 15.0 96.043167 66.0 96.047318 51.0 96.051468 36.0 96.05423 10.0 97.027924 41.0 97.030693 46.0 97.033478 36.0 97.047394 10.0 97.051559 15.0 98.051231 10.0 98.05822 87.0 98.06102 87.0 98.062424 87.0 98.065224 82.0 98.068008 15.0 98.072197 10.0 99.046204 15.0 101.0214 10.0 101.025658 10.0 102.052681 10.0 102.05838 15.0 102.068367 10.0 103.037598 15.0 103.039032 15.0 103.041901 20.0 108.040489 10.0 108.043427 15.0 108.044891 15.0 108.052231 15.0 109.025818 15.0 109.028763 20.0 109.036133 10.0 114.052711 77.0 114.057243 46.0 114.06176 20.0 115.036247 10.0 116.074203 15.0 120.954758 10.0 126.043556 15.0 126.05307 66.0 126.056236 61.0 126.059402 77.0 126.064163 10.0 126.068916 10.0 126.072083 10.0 127.034439 31.0 127.037621 20.0 127.039223 20.0 127.043983 31.0 127.051941 15.0 132.06488 15.0 138.961258 10.0 144.062683 117.0 144.066071 117.0 144.069473 66.0 144.077942 10.0 144.079636 10.0 145.050491 10.0 161.568909 10.0 161.93515 10.0 162.073502 306.0 162.082489 133.0 162.089676 26.0 180.072998 10.0 180.076782 26.0 180.080582 31.0 180.086258 51.0 180.091934 36.0 180.097626 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720382 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PARAXANTHINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N PUBMED=4687 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720382 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720382 SCANS=60 53.018341 2.0 53.943321 3.0 54.019032 3.0 54.02422 2.0 54.027328 3.0 54.946381 2.0 54.948471 5.0 54.95266 9.0 54.958931 2.0 55.02803 5.0 55.030121 14.0 55.034309 14.0 55.041641 3.0 55.043739 2.0 56.018879 2.0 57.937901 2.0 60.99329 2.0 66.020866 2.0 66.831993 2.0 67.026009 5.0 67.030632 22.0 67.035263 7.0 67.037567 4.0 67.050293 2.0 69.044983 15.0 69.047333 27.0 69.0532 3.0 69.054367 3.0 77.044579 2.0 93.072937 2.0 95.971443 3.0 95.974213 5.0 95.979736 3.0 96.055817 13.0 96.061348 8.0 96.066887 3.0 97.039253 2.0 97.040627 2.0 109.024567 2.0 121.949097 2.0 121.952217 2.0 121.956886 2.0 124.03595 2.0 124.050087 151.0 124.062683 8.0 124.552147 2.0 134.893127 2.0 135.078461 2.0 139.953415 2.0 139.966782 3.0 150.035187 2.0 151.053635 2.0 152.052887 3.0 152.056366 3.0 152.059845 3.0 152.063339 3.0 152.066818 2.0 152.068558 2.0 153.064163 2.0 153.072906 2.0 153.085129 2.0 163.054749 3.0 163.06015 7.0 163.067368 2.0 163.069168 2.0 163.07637 2.0 163.085388 2.0 166.028 2.0 180.505508 3.0 180.524475 2.0 181.054031 4.0 181.071121 143.0 181.080627 40.0 181.084427 22.0 181.093918 4.0 181.097717 3.0 181.112915 2.0 181.118622 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720383 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N(PAI)-METHYL-L-HISTIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC=C1C[C@@H](C(=O)O)N INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=64969 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720383 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720383 SCANS=61 51.027901 2.0 53.043018 2.0 53.944359 2.0 54.03252 3.0 54.033562 3.0 54.035629 9.0 54.03875 5.0 54.03978 5.0 54.04393 4.0 55.04269 2.0 55.04583 2.0 55.934391 5.0 55.936501 6.0 55.939671 3.0 55.94495 2.0 55.94706 2.0 56.04953 10.0 56.0527 19.0 56.05481 16.0 56.05587 16.0 56.063271 3.0 56.946121 2.0 56.966358 2.0 56.97382 2.0 65.036987 2.0 65.04155 2.0 65.043823 2.0 66.034637 4.0 66.040367 5.0 67.041039 4.0 67.044502 4.0 67.047974 3.0 68.041069 3.0 68.04689 4.0 68.050377 12.0 68.052711 9.0 68.057373 2.0 68.0597 2.0 69.044983 2.0 69.046158 2.0 69.048508 2.0 69.061409 2.0 69.936974 3.0 70.069252 2.0 70.94165 5.0 70.942833 5.0 70.945213 4.0 70.948776 3.0 71.931938 2.0 71.933144 2.0 80.050827 4.0 80.054626 2.0 80.055893 2.0 80.057152 2.0 81.03775 6.0 81.04538 60.0 81.046654 60.0 81.050461 32.0 81.055542 9.0 81.060623 2.0 81.061897 2.0 82.048607 3.0 82.053726 7.0 82.057564 3.0 82.062683 3.0 82.067787 2.0 82.069069 2.0 83.054161 2.0 83.060593 41.0 83.069603 12.0 83.076027 3.0 87.94194 2.0 87.94326 2.0 87.944588 2.0 87.948547 3.0 93.042976 4.0 93.0457 2.0 93.047058 2.0 93.057953 2.0 95.052628 2.0 95.056763 4.0 95.060883 5.0 95.063637 5.0 95.069153 3.0 96.064117 14.0 96.066887 23.0 96.072418 20.0 96.077957 5.0 96.959999 2.0 96.962784 2.0 97.064278 2.0 97.074013 9.0 97.079567 7.0 97.082359 4.0 107.056931 3.0 107.06424 3.0 109.056999 2.0 109.062897 2.0 109.065842 3.0 109.070267 5.0 109.076157 16.0 109.077637 16.0 109.082062 6.0 109.087959 2.0 110.961037 2.0 110.962532 2.0 123.702873 2.0 123.715431 2.0 124.086273 125.0 124.100418 6.0 124.10199 6.0 124.106697 2.0 124.114571 2.0 125.069443 3.0 125.072594 3.0 128.971985 2.0 134.889847 4.0 141.051086 2.0 151.892792 3.0 151.903229 2.0 169.569962 2.0 170.057449 3.0 170.075851 2.0 170.086899 18.0 170.092422 29.0 170.096115 20.0 170.097946 20.0 170.108994 5.0 170.11821 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720384 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CAFFEINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2C)C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=2519 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720384 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720384 SCANS=62 53.01012 2.0 53.01424 7.0 53.017319 7.0 53.019371 8.0 54.023178 2.0 54.025261 4.0 54.035629 6.0 54.037708 2.0 54.03978 2.0 54.04705 2.0 55.04269 2.0 55.046879 4.0 56.047409 4.0 56.04953 6.0 56.050591 6.0 56.053761 14.0 56.05904 8.0 56.06221 4.0 60.985569 2.0 67.030632 9.0 67.034103 3.0 67.038727 2.0 68.01545 2.0 68.036407 7.0 68.038742 6.0 68.042229 7.0 68.044563 2.0 68.051537 2.0 69.041473 4.0 69.043823 12.0 69.047333 19.0 69.049667 16.0 69.055542 3.0 77.040863 3.0 78.045258 3.0 80.038208 2.0 81.042831 5.0 81.044113 5.0 81.04792 7.0 81.051727 2.0 81.056824 3.0 82.05117 2.0 82.053726 6.0 82.061401 2.0 83.059303 15.0 83.063164 25.0 83.067017 9.0 83.070877 4.0 91.053452 2.0 93.047058 3.0 95.022346 2.0 95.047119 2.0 95.0485 2.0 95.054001 3.0 96.066887 2.0 97.036461 2.0 108.046593 3.0 108.053917 7.0 108.056847 5.0 108.058319 5.0 109.033409 2.0 109.037827 5.0 109.042259 8.0 109.064369 2.0 109.067307 2.0 110.058777 2.0 110.066193 17.0 110.072113 42.0 110.073601 42.0 110.082481 6.0 110.085449 3.0 111.054741 4.0 111.060692 4.0 111.080032 2.0 120.956551 2.0 120.961212 2.0 121.052834 2.0 122.064484 2.0 122.070717 2.0 122.073837 3.0 123.036499 6.0 123.041191 25.0 123.049026 9.0 123.052147 4.0 123.058418 5.0 124.086273 2.0 125.088379 2.0 132.910065 2.0 135.042358 2.0 135.053848 2.0 135.065338 5.0 135.070251 3.0 135.073532 2.0 135.080093 2.0 136.039948 2.0 136.043243 3.0 136.044891 3.0 136.051483 3.0 136.054764 3.0 136.066299 2.0 136.069595 3.0 136.072876 3.0 136.07782 2.0 137.640076 3.0 138.051102 3.0 138.064377 195.0 138.080963 11.0 138.085938 3.0 151.097015 6.0 151.100479 2.0 151.103958 2.0 152.056366 2.0 152.058105 2.0 152.068558 4.0 163.036713 2.0 163.054749 4.0 163.056549 4.0 163.06015 3.0 163.061951 3.0 163.069168 3.0 164.060318 2.0 165.065369 2.0 165.067184 2.0 165.070801 3.0 167.086487 2.0 176.919983 2.0 177.162277 2.0 179.053757 2.0 180.060089 3.0 180.061981 3.0 180.065765 3.0 180.067657 3.0 180.06955 3.0 180.077133 2.0 194.468353 2.0 194.47229 2.0 194.476227 2.0 194.482132 2.0 194.486069 3.0 195.085007 263.0 195.088943 256.0 195.104721 19.0 195.116562 2.0 195.124435 3.0 195.676956 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720385 PEPMASS=282.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=L-METHYLADENOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=27476 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720385 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720385 SCANS=63 55.03117 10.0 55.034309 5.0 71.014191 5.0 82.035828 13.0 82.042221 20.0 82.044777 5.0 85.031548 5.0 92.025887 8.0 92.027237 8.0 94.036903 10.0 94.039642 5.0 94.041008 5.0 106.036949 5.0 106.041313 8.0 108.039253 5.0 108.045113 8.0 109.043732 8.0 109.051102 20.0 109.052567 20.0 109.056999 8.0 109.058472 8.0 119.029831 8.0 119.032913 10.0 119.035988 13.0 119.037529 13.0 123.061546 8.0 123.070953 5.0 133.040298 8.0 133.043549 18.0 133.050064 33.0 133.051697 33.0 135.044006 5.0 135.050568 5.0 135.053848 8.0 148.056747 8.0 149.610138 5.0 149.613586 5.0 149.617035 5.0 149.691299 10.0 150.076691 604.0 150.09053 57.0 282.044403 8.0 282.053864 5.0 282.106049 20.0 282.117889 51.0 282.125 18.0 282.12738 18.0 282.136871 8.0 282.143982 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720386 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRANS-4-HYDROXYPROLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](CN[C@@H]1C(=O)O)O INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=5810 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720386 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720386 SCANS=64 55.936501 17.0 55.93861 14.0 56.04847 10.0 56.050591 24.0 56.05164 24.0 56.053761 20.0 57.056961 14.0 57.05909 14.0 57.060162 14.0 58.067989 555.0 58.077671 39.0 58.081982 24.0 58.08736 8.0 58.1078 10.0 60.045559 10.0 62.931149 10.0 62.93227 10.0 62.981548 14.0 62.98267 14.0 62.983791 14.0 62.984909 14.0 67.044502 14.0 67.045662 14.0 67.047974 10.0 67.840927 20.0 67.844421 48.0 67.854889 10.0 67.888611 8.0 67.990997 8.0 67.996834 8.0 68.051537 3418.0 68.067863 18.0 68.069023 18.0 68.071342 24.0 68.073677 11.0 68.507637 10.0 69.029739 10.0 69.030907 10.0 69.032082 10.0 69.035599 24.0 69.037949 17.0 69.040291 10.0 69.042641 10.0 70.071617 10.0 71.931938 14.0 72.929092 14.0 72.931503 14.0 72.932709 14.0 72.933907 14.0 72.938744 31.0 72.944763 14.0 73.935539 10.0 73.937973 17.0 73.939178 17.0 73.941597 17.0 85.792137 10.0 85.796066 14.0 85.798683 20.0 85.803909 17.0 85.970047 8.0 86.013252 8.0 86.061707 2287.0 86.074799 32.0 86.081337 11.0 86.413017 10.0 89.93618 10.0 89.938858 10.0 90.903992 44.0 90.906677 27.0 90.913406 10.0 90.979378 10.0 96.041977 14.0 96.046127 17.0 113.960999 14.0 114.049927 20.0 114.054451 44.0 114.058983 17.0 132.065155 711.0 132.079758 38.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720387 PEPMASS=139.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=UROCANATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)/C=C/C(=O)O INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=736715 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720387 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720387 SCANS=65 50.00552 10.0 50.007511 10.0 50.016499 10.0 50.019489 17.0 51.011761 31.0 51.013779 44.0 51.018822 10.0 51.02285 24.0 51.02689 10.0 52.021919 384.0 52.032108 28.0 52.034142 10.0 53.00396 17.0 53.006008 10.0 53.008072 20.0 53.01012 10.0 53.015259 10.0 54.037708 78.0 54.041859 31.0 54.044979 14.0 54.046009 14.0 55.01965 10.0 56.04953 10.0 57.04097 10.0 64.020958 17.0 64.022087 17.0 65.027893 44.0 65.031303 27.0 65.033577 14.0 65.036987 10.0 65.832901 17.0 65.836327 41.0 65.839767 10.0 65.843208 14.0 65.925697 8.0 65.957802 8.0 66.004807 8.0 66.035789 2984.0 66.050697 39.0 66.058731 10.0 66.063316 10.0 67.030632 20.0 67.032944 14.0 67.038727 37.0 67.04335 167.0 67.049133 54.0 67.051437 14.0 67.053749 10.0 67.058372 10.0 67.425323 10.0 67.831627 14.0 67.885117 10.0 68.038742 850.0 68.050377 626.0 68.051537 626.0 68.065521 12.0 68.069023 12.0 69.039124 14.0 69.046158 194.0 69.0532 37.0 69.056717 27.0 70.030273 17.0 70.032623 14.0 70.034988 14.0 70.037354 10.0 75.013657 17.0 76.019577 20.0 78.015343 10.0 78.034027 17.0 78.03653 10.0 81.04538 17.0 81.046654 17.0 81.049187 14.0 82.05117 17.0 82.055008 10.0 84.032181 20.0 92.03537 14.0 92.038078 10.0 92.039429 10.0 92.040787 10.0 92.042137 10.0 92.759956 54.0 92.765404 37.0 92.768127 31.0 92.772202 17.0 92.774933 14.0 92.785797 14.0 92.806198 14.0 92.811638 17.0 92.81572 17.0 92.819801 10.0 92.972183 9.0 93.004852 9.0 93.022552 9.0 93.0457 6641.0 93.0634 37.0 93.071571 9.0 93.372787 10.0 93.464203 10.0 93.540642 10.0 93.679947 10.0 93.694977 10.0 93.726418 10.0 94.023216 17.0 94.025963 31.0 94.03006 37.0 94.034157 24.0 94.041008 10.0 94.051964 214.0 94.064293 34.0 94.06839 10.0 94.076607 14.0 94.08345 10.0 94.339684 10.0 94.471352 10.0 94.765198 24.0 94.770699 24.0 94.774818 14.0 94.822922 10.0 95.018219 14.0 95.022346 41.0 95.026482 37.0 95.029228 34.0 95.037491 21.0 95.062263 1361.0 95.0774 8.0 95.082909 11.0 96.187286 10.0 97.037849 284.0 97.040627 317.0 97.053146 21.0 98.026283 14.0 111.056229 14.0 120.664848 61.0 120.669502 37.0 120.675697 17.0 120.677254 17.0 120.67881 17.0 120.733093 10.0 120.734642 10.0 120.739304 10.0 120.95034 18.0 120.955002 11.0 121.038849 4109.0 121.051277 150.0 121.054382 48.0 121.062149 8.0 121.513 10.0 121.657761 10.0 121.913254 10.0 122.055122 10.0 124.336418 10.0 138.617279 54.0 138.623917 51.0 138.627243 34.0 138.637222 10.0 138.966522 15.0 139.049744 3561.0 139.073044 8.0 139.561234 10.0 139.831528 10.0 139.90332 10.0 140.021896 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720388 PEPMASS=209.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=KYNURENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=846 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720388 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720388 SCANS=66 50.016499 41.0 50.01749 41.0 50.019489 51.0 51.025879 112.0 51.0289 102.0 51.031929 51.0 51.033951 31.0 53.00293 20.0 53.00499 61.0 53.007038 61.0 53.00909 51.0 63.027489 31.0 64.842468 43.0 64.857246 22.0 64.909554 21.0 65.009666 21.0 65.034714 44.0 65.040413 765.0 65.042686 733.0 65.049507 121.0 65.05407 33.0 65.072289 11.0 65.096207 11.0 66.042671 31.0 70.031448 20.0 71.011818 20.0 71.013008 20.0 71.016571 61.0 72.937531 31.0 73.802078 42.0 74.019318 54.0 74.025391 549.0 74.036324 54.0 74.039963 32.0 74.070343 11.0 74.33786 11.0 75.022217 41.0 75.025887 71.0 75.028343 20.0 75.032013 20.0 76.033119 20.0 76.591743 21.0 76.808098 42.0 77.038383 627.0 77.040863 803.0 77.048286 154.0 77.05201 55.0 77.055733 22.0 77.056969 22.0 77.10778 11.0 78.051491 20.0 88.037277 20.0 88.038597 20.0 88.041252 31.0 89.03347 31.0 89.038803 61.0 89.041473 71.0 89.044128 20.0 89.046791 20.0 90.041969 31.0 90.044647 51.0 90.047333 71.0 90.050003 92.0 90.0634 32.0 90.781563 32.0 90.821907 22.0 91.033249 22.0 91.054802 1320.0 91.065567 163.0 91.069618 47.0 91.073662 12.0 91.074997 12.0 91.083092 21.0 91.155853 12.0 91.250221 12.0 91.780937 21.0 91.814758 21.0 91.990677 21.0 92.048912 737.0 92.061096 65.0 92.062447 65.0 92.066521 22.0 92.069229 11.0 92.111221 11.0 92.147797 11.0 93.053871 20.0 93.057953 20.0 93.062042 20.0 93.679947 21.0 93.78109 20.0 93.854927 22.0 94.057442 58.0 94.065651 1292.0 94.072487 288.0 94.075233 220.0 94.077972 92.0 94.08345 23.0 94.10125 20.0 94.449387 12.0 94.490547 20.0 99.001457 20.0 99.005669 184.0 99.011276 204.0 99.019707 20.0 101.035797 31.0 101.038643 82.0 101.040062 82.0 101.044319 51.0 102.040047 21.0 104.044746 124.0 104.050507 216.0 104.054817 134.0 104.059143 21.0 104.066353 20.0 105.029083 20.0 105.033417 51.0 105.036324 41.0 105.039207 20.0 105.040657 20.0 116.036423 20.0 116.057709 21.0 116.692734 21.0 117.046783 21.0 117.051369 156.0 117.05748 292.0 117.062057 220.0 117.269867 11.0 117.638573 11.0 117.710541 32.0 117.928123 22.0 118.059998 476.0 118.064598 1132.0 118.083008 11.0 118.089142 11.0 118.411507 11.0 118.437622 11.0 118.512909 11.0 118.542107 20.0 119.574112 21.0 119.674469 22.0 119.722351 22.0 119.832039 21.0 120.043839 909.0 120.057762 66.0 120.062401 22.0 120.065491 22.0 120.18927 11.0 120.365761 11.0 122.056686 20.0 122.06292 31.0 126.086609 21.0 128.045425 236.0 128.050217 288.0 128.055008 174.0 128.064606 20.0 130.085358 21.0 130.549469 21.0 131.410568 21.0 131.632355 21.0 131.791138 21.0 131.988922 21.0 132.031082 31.0 132.044067 842.0 132.05217 236.0 132.057037 96.0 132.060287 21.0 132.063522 22.0 132.900314 63.0 132.903564 51.0 132.908447 71.0 132.91333 20.0 134.226654 21.0 134.765274 21.0 135.650009 21.0 135.668091 21.0 135.679611 21.0 136.076172 675.0 136.084412 138.0 136.092636 21.0 137.247849 11.0 138.911606 11.0 145.59874 20.0 145.602142 42.0 145.607254 32.0 145.619171 22.0 145.629395 22.0 145.631104 22.0 145.729919 22.0 146.057297 2259.0 146.060715 2241.0 146.076065 82.0 146.082886 23.0 146.086304 12.0 146.296234 12.0 146.426025 11.0 146.533661 20.0 146.913269 11.0 147.411606 12.0 149.689575 20.0 149.895172 20.0 149.896896 20.0 149.898621 20.0 149.90036 20.0 149.903809 41.0 149.907272 31.0 149.912445 31.0 150.040375 20.0 150.043839 71.0 150.05249 306.0 150.055939 378.0 150.062866 102.0 150.066315 61.0 150.071503 31.0 156.038757 20.0 156.054626 20.0 163.07457 20.0 163.07637 20.0 163.079987 31.0 163.085388 133.0 163.094406 31.0 163.105225 20.0 164.062134 31.0 164.067551 92.0 164.071167 61.0 164.0784 31.0 164.387756 21.0 167.919586 41.0 167.923248 21.0 173.515442 21.0 173.694 21.0 173.962006 21.0 174.051392 690.0 174.056976 669.0 174.062561 233.0 174.073746 21.0 174.081192 20.0 176.484634 21.0 177.355865 11.0 177.901474 21.0 177.90712 20.0 177.910889 20.0 177.914658 31.0 181.071121 21.0 190.93132 41.0 191.075699 31.0 191.477875 21.0 191.589233 21.0 191.907852 21.0 192.044769 21.0 192.046722 21.0 192.052597 106.0 192.064331 761.0 192.068253 652.0 192.074112 137.0 192.124985 11.0 192.173904 11.0 192.788879 11.0 192.902573 11.0 193.345932 11.0 209.079895 41.0 209.083984 82.0 209.088058 143.0 209.094193 112.0 209.102356 51.0 209.10643 20.0 209.110519 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720389 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5-OXO-L-PROLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CC(=O)N[C@@H]1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720389 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720389 SCANS=67 54.034599 12.0 54.037708 10.0 54.041859 6.0 55.020699 61.0 55.023842 41.0 55.029079 10.0 55.879509 6.0 55.881611 12.0 55.884781 18.0 55.887951 16.0 55.89006 6.0 55.91539 6.0 55.916439 6.0 55.935452 6.0 55.936501 6.0 56.004089 9.0 56.0527 1272.0 56.06432 58.0 56.066441 25.0 56.069611 13.0 56.073841 10.0 56.078072 5.0 56.080181 5.0 56.7439 6.0 57.036709 10.0 57.060162 29.0 57.06229 20.0 57.067631 6.0 60.98447 8.0 60.986671 16.0 60.98888 22.0 60.99329 6.0 66.033493 10.0 66.036926 20.0 66.040367 12.0 66.04496 6.0 83.782623 12.0 83.783913 12.0 83.786491 25.0 83.789078 29.0 83.790367 29.0 83.794243 25.0 83.796829 12.0 83.834312 8.0 83.835602 8.0 83.839478 8.0 83.842056 13.0 83.998543 5.0 84.001129 5.0 84.004997 5.0 84.046417 3664.0 84.064537 5.0 84.06842 6.0 84.471443 8.0 84.511658 8.0 84.531128 6.0 84.605133 6.0 84.749313 8.0 84.761009 6.0 84.772713 6.0 84.7883 8.0 84.802597 6.0 85.047173 8.0 85.052383 27.0 85.054977 20.0 85.057587 20.0 85.06279 6.0 85.065399 6.0 85.666656 6.0 85.796066 6.0 88.978867 18.0 88.982857 14.0 88.985527 8.0 88.98819 8.0 88.989517 8.0 102.050041 6.0 102.052887 12.0 102.054314 12.0 102.057167 16.0 102.06002 8.0 102.062866 10.0 129.642975 8.0 129.654221 6.0 130.009689 14.0 130.038666 33.0 130.049942 543.0 130.067642 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720390 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-ACETAMIDOBUTANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=18189 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720390 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720390 SCANS=68 55.934391 20.0 55.936501 61.0 55.93861 31.0 56.942921 20.0 56.946121 20.0 68.051537 51.0 68.055038 31.0 69.034431 194.0 69.036774 92.0 69.039124 71.0 69.042641 41.0 72.93512 20.0 72.939941 61.0 72.942352 20.0 72.943558 20.0 84.041237 22.0 85.796066 43.0 86.001472 22.0 86.061707 1526.0 86.068253 188.0 86.074799 35.0 86.076111 35.0 86.095757 11.0 86.110168 12.0 86.609978 11.0 87.04142 102.0 87.045372 133.0 87.047997 112.0 100.929413 20.0 100.932243 20.0 104.069221 41.0 146.077774 31.0 146.079483 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720391 PEPMASS=154.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DOPAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1CCN)O)O INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720391 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720391 SCANS=69 50.01749 107.0 50.020489 82.0 50.022491 56.0 50.023491 56.0 50.025478 15.0 50.027481 20.0 51.013779 10.0 51.02285 128.0 51.025879 216.0 51.027901 114.0 51.029911 108.0 51.033951 41.0 51.035961 26.0 53.00396 10.0 53.006008 15.0 53.03788 26.0 53.041988 36.0 53.044041 31.0 53.048161 15.0 53.055359 10.0 55.01965 26.0 55.02174 20.0 55.023842 15.0 55.058399 10.0 60.00729 10.0 61.005409 15.0 61.007622 56.0 61.010929 51.0 61.01424 15.0 61.01865 20.0 62.01733 97.0 62.019562 117.0 62.022888 61.0 62.02623 20.0 62.032902 15.0 62.835999 31.0 63.024132 367.0 63.037579 21.0 64.028862 15.0 64.031128 26.0 64.033386 15.0 64.034523 15.0 64.035637 15.0 64.036774 15.0 64.841331 31.0 64.845879 20.0 64.957329 12.0 64.996017 12.0 64.998291 12.0 65.040413 3058.0 65.051804 94.0 65.05407 47.0 65.058617 12.0 65.062042 7.0 65.066597 20.0 65.14975 7.0 65.27742 10.0 65.503441 10.0 65.564011 10.0 65.572006 10.0 65.628036 10.0 66.046112 15.0 66.048409 20.0 66.050697 15.0 66.052994 20.0 66.056427 10.0 66.44825 10.0 66.593323 10.0 67.054909 10.0 67.056061 10.0 67.928162 10.0 68.932426 10.0 68.934769 10.0 69.003937 20.0 74.012032 10.0 74.015671 20.0 74.018097 15.0 74.019318 15.0 74.020531 15.0 75.021004 20.0 75.023453 15.0 75.025887 20.0 75.028343 15.0 77.033417 10.0 77.038383 66.0 77.040863 87.0 77.044579 26.0 78.045258 10.0 78.046509 10.0 79.054909 107.0 79.059929 56.0 79.062439 20.0 79.064949 10.0 81.030128 10.0 81.03521 15.0 81.064438 10.0 81.068253 87.0 81.070793 71.0 81.073334 71.0 81.077148 15.0 81.079689 20.0 81.082237 10.0 89.03614 26.0 89.038803 61.0 89.045464 26.0 90.043312 15.0 90.04599 10.0 90.055367 10.0 90.770798 36.0 90.776176 61.0 90.780212 26.0 90.799042 10.0 90.829987 10.0 90.836708 10.0 90.850166 12.0 90.901299 12.0 90.908028 12.0 91.054802 4691.0 91.076347 14.0 91.230003 7.0 91.374321 10.0 91.420212 10.0 91.445847 15.0 91.471497 10.0 91.52552 10.0 91.541733 15.0 91.56604 10.0 91.614677 10.0 91.625481 10.0 91.633591 10.0 91.721451 10.0 91.768768 10.0 91.782303 10.0 91.793114 10.0 91.860748 15.0 91.981209 10.0 92.02047 10.0 92.025887 10.0 92.246758 10.0 92.268448 10.0 92.306419 10.0 92.385101 10.0 92.406807 10.0 92.484177 10.0 92.519478 10.0 92.554787 10.0 93.032082 10.0 93.037529 10.0 93.473747 10.0 94.035538 20.0 94.043747 61.0 94.049217 20.0 95.049873 10.0 97.023949 10.0 101.040062 10.0 107.04525 15.0 107.048172 31.0 107.051086 36.0 107.054024 10.0 107.055473 10.0 109.056999 31.0 109.065842 97.0 109.073212 15.0 110.030647 10.0 110.035103 26.0 110.038063 10.0 110.039543 10.0 117.037621 10.0 118.672791 10.0 118.680481 15.0 118.683563 15.0 118.694321 10.0 118.74662 11.0 118.754311 11.0 118.802002 11.0 119.04985 1378.0 119.057564 193.0 119.060631 91.0 119.185432 6.0 119.271751 6.0 119.751694 10.0 120.356468 10.0 121.035744 10.0 136.631683 36.0 136.634979 10.0 136.641586 37.0 136.64653 10.0 136.661392 11.0 136.667984 11.0 136.709244 10.0 136.714203 11.0 136.859482 11.0 136.884262 11.0 137.059387 2766.0 137.079224 23.0 137.099045 6.0 137.2677 6.0 137.292511 6.0 137.310699 6.0 137.48114 6.0 137.585434 6.0 137.669891 15.0 137.674866 10.0 137.878662 10.0 137.956589 10.0 138.021255 10.0 138.125763 10.0 138.243576 10.0 138.369751 10.0 140.220749 15.0 153.613052 10.0 154.082306 51.0 154.08931 41.0 154.094574 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720392 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=LYSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720392 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720392 SCANS=70 50.01749 8.0 50.019489 6.0 53.039928 14.0 53.041988 16.0 53.046101 6.0 53.873871 8.0 54.033562 29.0 54.036671 49.0 54.041859 20.0 54.04393 14.0 54.04705 6.0 54.051201 6.0 55.023842 8.0 55.056301 120.0 55.058399 92.0 55.062592 49.0 55.065731 20.0 55.068871 8.0 55.073059 6.0 55.881611 8.0 55.882671 8.0 55.88372 8.0 55.93861 6.0 55.939671 6.0 56.0527 921.0 56.06855 17.0 56.070671 12.0 56.072781 8.0 56.079121 7.0 57.03244 6.0 57.034569 8.0 57.043098 6.0 57.068691 10.0 57.071892 27.0 57.07616 10.0 57.078289 8.0 57.082561 8.0 65.04155 67.0 65.048378 10.0 66.848152 6.0 66.852768 6.0 67.044502 17.0 67.046806 17.0 67.056061 290.0 67.061836 84.0 67.064163 23.0 67.065308 23.0 67.072243 8.0 68.049217 45.0 68.052711 47.0 68.055038 41.0 69.055542 39.0 69.059059 92.0 69.069618 10.0 70.063347 6.0 70.065697 6.0 70.066887 6.0 70.068069 6.0 71.053459 10.0 74.024178 47.0 74.026604 37.0 74.03389 6.0 74.036324 6.0 77.042099 8.0 82.062683 14.0 82.065231 47.0 82.069069 27.0 83.821381 25.0 83.823967 35.0 83.826553 25.0 83.830429 22.0 83.873093 6.0 83.875671 6.0 84.028297 5.0 84.043831 9.0 84.050301 5.0 84.052887 5.0 84.082657 3375.0 84.094307 79.0 84.100777 18.0 84.457161 8.0 84.463654 6.0 84.48571 6.0 84.514252 6.0 84.522041 8.0 84.524643 6.0 84.571373 6.0 84.601227 6.0 84.634987 6.0 84.68824 6.0 84.690842 6.0 84.746712 6.0 84.823402 6.0 84.829903 6.0 84.941757 6.0 84.963867 6.0 84.970383 6.0 85.004211 8.0 85.065399 31.0 85.068001 27.0 85.144836 6.0 85.251678 6.0 85.382072 8.0 91.052101 6.0 94.064293 8.0 94.06839 8.0 95.047119 10.0 95.0485 10.0 95.052628 10.0 95.055382 10.0 101.105339 6.0 101.108177 6.0 102.089973 8.0 102.094254 8.0 102.097099 8.0 112.071617 8.0 112.074623 12.0 112.077599 16.0 112.080589 8.0 129.097061 12.0 129.100266 16.0 129.10347 25.0 129.108292 8.0 129.684769 10.0 129.691193 8.0 130.086975 553.0 130.101456 29.0 147.110107 129.0 147.115234 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720393 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYSTATHIONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=ILRYLPWNYFXEMH-WHFBIAKZSA-N PUBMED=439258 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720393 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720393 SCANS=71 54.033562 10.0 54.037708 15.0 54.03875 15.0 54.041859 10.0 54.04393 15.0 55.03117 10.0 56.050591 61.0 56.053761 82.0 56.056931 56.0 56.06221 10.0 56.06432 10.0 58.99353 10.0 58.99678 15.0 58.998951 10.0 59.002209 15.0 59.987598 10.0 59.989792 10.0 59.993069 10.0 59.99416 10.0 59.995258 10.0 59.998539 10.0 61.007622 10.0 61.00983 15.0 61.012032 61.0 61.01424 92.0 61.016441 61.0 61.020851 15.0 62.008438 20.0 62.01178 10.0 70.033813 10.0 74.024178 10.0 74.027817 10.0 87.747437 10.0 87.750092 21.0 87.754059 15.0 87.930023 11.0 87.981659 11.0 88.022713 1428.0 88.03463 63.0 88.038597 34.0 88.041252 29.0 88.046547 15.0 88.058472 12.0 88.427116 15.0 88.593132 10.0 88.675529 10.0 90.039291 10.0 102.054314 15.0 121.032639 10.0 122.022377 10.0 133.010986 10.0 133.640167 10.0 133.756058 10.0 133.971649 10.0 134.027206 559.0 134.037018 142.0 134.043549 16.0 149.023651 10.0 165.072617 10.0 177.05896 15.0 177.07962 10.0 191.003494 15.0 206.045547 10.0 207.023376 20.0 207.02948 10.0 207.037598 10.0 223.049042 10.0 223.061691 41.0 223.063797 41.0 223.072235 143.0 223.082779 82.0 223.089096 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720394 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NORVALINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=65098 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720394 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720394 SCANS=72 55.02174 2.0 55.053162 6.0 55.056301 5.0 55.05735 5.0 55.058399 5.0 55.061539 2.0 55.063641 2.0 55.064678 2.0 55.934391 18.0 55.936501 29.0 55.93861 27.0 55.94389 9.0 55.946011 2.0 55.949169 3.0 56.047409 2.0 56.050591 2.0 57.89386 3.0 57.936829 3.0 58.065842 20.0 58.067989 26.0 58.07122 19.0 58.074451 9.0 58.077671 3.0 58.07983 2.0 59.070541 2.0 59.074879 8.0 59.07597 8.0 59.078129 9.0 59.929668 2.0 59.93404 3.0 71.86132 2.0 71.863708 2.0 71.927147 16.0 71.931938 19.0 71.941513 4.0 72.084068 68.0 72.090073 17.0 72.092461 5.0 72.094856 3.0 72.097252 2.0 72.931503 3.0 72.937531 53.0 72.938744 53.0 72.945969 9.0 72.949577 7.0 76.939293 2.0 76.940529 2.0 89.934837 3.0 89.940193 15.0 89.944206 5.0 89.950897 2.0 98.960716 2.0 118.067673 2.0 118.079941 6.0 118.084541 13.0 118.089142 12.0 118.092209 6.0 126.969467 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720395 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ARGININE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CN=C(N)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720395 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720395 SCANS=73 53.040958 49.0 53.043018 65.0 53.049191 12.0 55.02803 18.0 55.030121 35.0 55.032219 51.0 55.035358 39.0 55.037449 20.0 55.039551 14.0 55.053162 10.0 55.056301 22.0 55.059448 25.0 55.062592 12.0 56.03896 14.0 56.041069 10.0 56.050591 12.0 59.049931 45.0 59.052101 27.0 59.054272 25.0 59.873951 14.0 59.876129 22.0 59.878319 12.0 59.87941 12.0 60.058689 2127.0 60.074009 22.0 60.076199 13.0 60.081669 10.0 68.043404 15.0 68.048058 198.0 68.050377 324.0 68.052711 316.0 68.065521 12.0 69.85318 172.0 69.85672 112.0 69.866158 12.0 69.867332 12.0 69.869698 10.0 69.875603 12.0 69.890938 20.0 69.893303 18.0 69.89566 25.0 69.90274 10.0 70.030273 9.0 70.036171 13.0 70.066887 15051.0 70.077522 262.0 70.08107 56.0 70.0858 25.0 70.090523 21.0 70.333008 12.0 70.341293 10.0 70.344849 10.0 70.354317 10.0 70.359047 12.0 70.376823 16.0 70.386292 14.0 70.392212 10.0 70.395767 14.0 70.400513 10.0 70.406433 16.0 70.412354 14.0 70.419456 14.0 70.421829 14.0 70.436043 10.0 70.439598 12.0 70.441971 10.0 70.453819 18.0 70.46685 12.0 70.475143 12.0 70.478699 12.0 70.482246 20.0 70.484627 12.0 70.488182 16.0 70.491737 20.0 70.495293 12.0 70.497673 20.0 70.504784 10.0 70.513069 12.0 70.516632 14.0 70.52137 12.0 70.527298 12.0 70.537971 18.0 70.547447 12.0 70.55101 10.0 70.553383 14.0 70.556938 10.0 70.559311 12.0 70.564056 10.0 70.566429 16.0 70.568787 12.0 70.575912 14.0 70.580658 10.0 70.588959 10.0 70.590141 10.0 70.616241 10.0 70.624542 12.0 70.629288 12.0 70.63166 10.0 70.636414 10.0 70.642342 14.0 70.653023 12.0 70.658951 10.0 70.667259 12.0 70.67675 10.0 70.679123 14.0 70.686249 10.0 70.720657 10.0 70.725418 10.0 70.731354 12.0 70.746788 18.0 70.763412 14.0 70.765793 10.0 70.832314 10.0 70.837059 10.0 70.841797 10.0 70.856056 10.0 70.863197 10.0 70.908363 14.0 70.926193 10.0 70.942833 10.0 70.944023 10.0 70.963051 10.0 71.001106 10.0 71.039177 13.0 71.051079 445.0 71.059402 41.0 71.062973 24.0 72.056503 10.0 72.061302 17.0 72.08287 375.0 72.091263 66.0 72.094856 19.0 73.062973 63.0 73.065376 82.0 73.077454 10.0 74.024178 39.0 74.026604 37.0 74.031464 10.0 80.049583 14.0 80.053368 10.0 85.075813 14.0 85.078407 16.0 88.075691 55.0 88.083641 12.0 88.086304 10.0 95.062263 18.0 97.075401 61.0 97.079567 57.0 97.086533 10.0 98.05983 96.0 98.062622 69.0 99.021118 10.0 99.047813 10.0 112.086571 302.0 112.098534 19.0 113.067619 25.0 113.070618 22.0 113.075127 22.0 113.082626 10.0 114.101189 45.0 114.102699 45.0 114.110237 14.0 114.116272 10.0 115.084953 45.0 115.087967 47.0 115.712753 18.0 116.071404 1359.0 129.692795 10.0 130.098236 1151.0 130.111115 63.0 133.09404 14.0 133.09729 16.0 133.098923 16.0 133.103806 10.0 140.075348 12.0 140.07869 25.0 140.085373 20.0 141.064499 90.0 141.067856 57.0 141.074554 12.0 157.105652 155.0 157.123352 10.0 157.606781 10.0 158.092743 813.0 174.567642 16.0 174.569519 16.0 174.573242 31.0 174.578842 18.0 174.582565 16.0 175.052917 9.0 175.060394 9.0 175.118301 2495.0 175.136978 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720396 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-HYDROXY-L-PROLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](NCC1O)C(=O)O INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=69248 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720396 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720396 SCANS=74 51.01479 6.0 52.026001 6.0 53.00396 6.0 55.934391 12.0 55.936501 12.0 55.93861 16.0 55.939671 16.0 56.0527 25.0 56.05481 29.0 56.060101 8.0 56.06115 8.0 57.058029 8.0 57.060162 14.0 57.06229 8.0 57.063358 8.0 57.06443 8.0 57.89064 6.0 57.89278 8.0 57.894932 6.0 58.033569 6.0 58.069069 601.0 58.07983 26.0 58.085209 9.0 59.035831 6.0 60.047749 10.0 62.930031 6.0 62.983791 18.0 62.987148 12.0 62.989399 6.0 67.039879 14.0 67.04335 18.0 67.044502 18.0 67.046806 16.0 67.049133 8.0 67.839767 14.0 67.842087 45.0 67.844421 43.0 67.845589 43.0 67.851402 12.0 67.852562 12.0 67.860703 6.0 67.885117 8.0 67.887451 6.0 67.953773 5.0 68.013123 5.0 68.051537 4342.0 68.067863 32.0 68.071342 22.0 68.073677 9.0 68.074837 9.0 68.079498 12.0 68.086487 10.0 68.094643 10.0 68.251991 6.0 68.356987 6.0 68.359329 6.0 68.423538 8.0 68.465584 8.0 68.47142 8.0 68.476089 8.0 68.481934 6.0 68.484268 6.0 68.504128 6.0 68.520477 6.0 68.540352 8.0 68.606987 6.0 68.615173 6.0 68.650253 6.0 68.656113 6.0 68.692368 6.0 68.723961 6.0 68.836349 6.0 68.924217 6.0 69.030907 10.0 69.034431 18.0 69.036774 29.0 69.042641 6.0 69.059059 12.0 69.068443 6.0 69.071968 6.0 69.118896 6.0 70.063347 6.0 70.064529 6.0 70.066887 8.0 70.070427 10.0 72.932709 8.0 72.933907 8.0 72.936333 25.0 72.939941 20.0 72.942352 8.0 72.944763 6.0 73.935539 10.0 73.937973 8.0 73.941597 10.0 74.026604 6.0 84.04512 6.0 85.792137 10.0 85.796066 29.0 85.799988 27.0 85.805222 14.0 85.84314 6.0 85.85099 8.0 86.030273 5.0 86.04599 5.0 86.061707 2606.0 86.08004 10.0 86.498337 6.0 86.520668 6.0 86.523293 6.0 86.550873 8.0 86.728256 6.0 86.732201 6.0 86.822937 6.0 86.874237 6.0 86.904503 8.0 86.950569 6.0 87.107277 6.0 90.902649 39.0 90.906677 41.0 90.975342 6.0 90.978027 6.0 90.979378 6.0 96.041977 16.0 96.046127 20.0 96.048897 8.0 96.053047 12.0 114.051437 20.0 114.055962 35.0 114.057457 35.0 131.651794 6.0 131.653412 6.0 131.655045 6.0 131.659897 10.0 131.663132 16.0 131.666382 6.0 131.928909 6.0 131.935394 6.0 131.941879 6.0 132.05217 13.0 132.066772 889.0 132.084625 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720397 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HOMOCYSTINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CSSCCC(C(=O)O)N)C(C(=O)O)N INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) INCHIAUX=ZTVZLYBCZNMWCF-UHFFFAOYSA-N PUBMED=10010 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720397 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720397 SCANS=75 56.04953 31.0 56.050591 31.0 56.0527 61.0 56.05481 20.0 56.056931 31.0 61.00983 20.0 61.015339 41.0 61.019749 20.0 73.014709 20.0 87.752739 42.0 88.021393 304.0 88.02536 263.0 88.029343 84.0 88.033302 63.0 88.035957 42.0 88.366074 11.0 90.032593 41.0 90.035271 61.0 90.037949 92.0 90.040627 82.0 90.044647 31.0 90.048668 31.0 118.029327 41.0 118.033928 20.0 118.040062 20.0 118.918968 20.0 118.920509 20.0 134.020676 102.0 134.023941 153.0 134.030472 102.0 136.033371 20.0 136.0383 102.0 136.043243 163.0 136.053116 41.0 136.938766 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720398 PEPMASS=162.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-METHYL-L-GLUTARATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=439377 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720398 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720398 SCANS=76 53.040958 15.0 53.043018 10.0 54.035629 133.0 54.037708 133.0 54.040821 97.0 54.0429 41.0 54.04393 41.0 54.051201 10.0 55.01965 20.0 55.022789 15.0 55.044781 102.0 55.04792 51.0 55.052109 15.0 55.056301 15.0 55.06049 10.0 55.061539 10.0 55.065731 10.0 56.05164 92.0 56.05587 66.0 56.05798 31.0 56.06221 15.0 57.03138 20.0 57.033501 15.0 57.036709 41.0 57.04097 26.0 57.04417 10.0 57.056961 20.0 57.05909 56.0 57.06123 56.0 57.063358 36.0 57.066559 20.0 57.067631 20.0 58.02927 26.0 58.033569 31.0 58.03788 15.0 60.046661 10.0 68.052711 158.0 68.056213 71.0 68.0597 20.0 68.060867 20.0 68.063187 15.0 68.873833 10.0 69.030907 36.0 69.033257 46.0 69.035599 61.0 69.037949 56.0 69.041473 15.0 69.043823 26.0 69.049667 10.0 69.84964 10.0 69.851997 10.0 69.857887 15.0 69.860252 10.0 69.874413 10.0 69.890938 10.0 69.936974 11.0 70.010193 11.0 70.032623 11.0 70.058617 18.0 70.068069 1656.0 70.082253 24.0 70.08934 17.0 70.09407 20.0 70.108253 13.0 70.440781 10.0 70.69693 10.0 70.732536 10.0 70.73848 10.0 70.778847 10.0 71.010628 31.0 71.014191 46.0 71.017761 15.0 71.020142 15.0 71.022522 10.0 71.023712 10.0 72.084068 10.0 74.024178 10.0 74.025391 10.0 80.045776 20.0 80.050827 56.0 80.053368 46.0 80.055893 15.0 83.036148 20.0 83.040009 10.0 83.04258 15.0 84.04512 10.0 85.027641 112.0 85.030251 117.0 85.035454 66.0 85.038063 26.0 97.755333 36.0 97.756721 36.0 97.76091 41.0 97.815353 15.0 97.82093 20.0 97.826523 15.0 97.963387 12.0 97.999733 12.0 98.061234 3170.0 98.073807 58.0 98.079399 26.0 98.083603 6.0 98.189873 7.0 98.397003 15.0 98.481041 10.0 98.511864 10.0 98.514664 10.0 98.54409 10.0 98.604347 10.0 98.642212 10.0 98.901756 10.0 98.931236 10.0 99.060463 10.0 99.063263 10.0 99.066078 10.0 99.067482 10.0 99.07029 20.0 99.163048 10.0 99.231941 10.0 99.267097 10.0 100.172096 10.0 113.021088 15.0 113.024094 15.0 115.712753 20.0 115.71579 10.0 115.775017 11.0 115.790207 11.0 115.996887 11.0 116.071404 737.0 116.089653 11.0 116.171791 6.0 116.473251 10.0 116.907852 10.0 117.092613 10.0 126.059662 10.0 131.030563 36.0 131.033798 41.0 131.038635 20.0 132.662811 10.0 133.916092 10.0 143.612625 10.0 143.62616 10.0 143.69046 10.0 144.052811 36.0 144.064667 587.0 144.083313 16.0 144.090088 10.0 145.653244 10.0 146.118713 15.0 147.296783 10.0 161.585373 10.0 162.054047 10.0 162.075623 584.0 162.089996 63.0 162.093597 16.0 162.095383 16.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720399 PEPMASS=133.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-ORNITHINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@H](C(=O)O)N)CN INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720399 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720399 SCANS=77 50.020489 6.0 51.024872 10.0 51.030918 6.0 53.03788 22.0 53.039928 47.0 53.043018 57.0 53.046101 31.0 53.049191 20.0 54.036671 8.0 54.0429 6.0 55.022789 8.0 55.058399 6.0 55.936501 6.0 56.05164 10.0 56.053761 6.0 56.05587 6.0 68.050377 244.0 68.052711 231.0 68.067863 6.0 69.033257 8.0 69.85318 110.0 69.855537 69.0 69.860252 29.0 69.863792 10.0 69.864967 10.0 69.866158 10.0 69.869698 10.0 69.872063 8.0 69.890938 8.0 69.893303 10.0 69.896843 12.0 69.8992 6.0 70.012543 7.0 70.027901 5.0 70.031448 5.0 70.068069 7074.0 70.078697 90.0 70.084618 19.0 70.08934 17.0 70.091713 15.0 70.219414 6.0 70.283287 6.0 70.290398 8.0 70.331833 6.0 70.340111 6.0 70.346031 6.0 70.348396 8.0 70.351952 12.0 70.357872 6.0 70.36261 6.0 70.364967 8.0 70.36853 6.0 70.369713 6.0 70.373268 8.0 70.389847 8.0 70.394577 8.0 70.39695 6.0 70.401688 8.0 70.406433 6.0 70.408798 10.0 70.411163 8.0 70.417091 8.0 70.419456 6.0 70.420639 6.0 70.426567 8.0 70.428932 8.0 70.432487 10.0 70.437233 8.0 70.449074 6.0 70.450256 6.0 70.457367 6.0 70.463287 6.0 70.46685 10.0 70.469223 10.0 70.472778 8.0 70.478699 12.0 70.482246 10.0 70.485809 10.0 70.491737 8.0 70.495293 6.0 70.497673 10.0 70.502403 8.0 70.505959 6.0 70.508331 10.0 70.510696 6.0 70.515442 6.0 70.517807 6.0 70.520187 12.0 70.522552 6.0 70.527298 8.0 70.533234 8.0 70.542709 8.0 70.545082 8.0 70.547447 8.0 70.553383 6.0 70.558128 8.0 70.565239 8.0 70.571167 10.0 70.57354 6.0 70.578293 8.0 70.587769 8.0 70.603188 10.0 70.607933 6.0 70.610313 6.0 70.612679 6.0 70.615051 6.0 70.618607 8.0 70.624542 10.0 70.629288 6.0 70.630478 6.0 70.634033 10.0 70.635223 10.0 70.638779 8.0 70.643517 6.0 70.654213 6.0 70.657768 8.0 70.663696 8.0 70.666069 10.0 70.670807 8.0 70.679123 6.0 70.681503 6.0 70.683868 6.0 70.686249 6.0 70.688622 8.0 70.698112 8.0 70.704048 6.0 70.711166 6.0 70.723053 6.0 70.740852 6.0 70.742027 6.0 70.753906 6.0 70.757477 6.0 70.762222 8.0 70.785973 8.0 70.795479 8.0 70.80854 6.0 70.814484 6.0 70.820419 8.0 70.850128 6.0 70.858437 6.0 70.860817 10.0 70.886963 6.0 70.90242 6.0 70.903603 6.0 70.91906 6.0 70.93927 6.0 70.942833 6.0 70.946404 6.0 70.952347 8.0 70.95948 6.0 70.965431 6.0 70.966621 6.0 70.968987 6.0 70.985649 8.0 70.999924 6.0 71.005867 6.0 71.009438 6.0 71.011818 6.0 71.022522 8.0 71.040367 6.0 71.043938 8.0 71.046318 8.0 71.052269 37.0 71.05703 8.0 71.060593 8.0 71.065353 6.0 71.066544 6.0 71.082024 6.0 71.089157 6.0 71.101059 6.0 71.152252 6.0 71.178452 6.0 71.180832 6.0 71.189171 8.0 71.193939 6.0 71.223717 6.0 71.253502 6.0 71.400146 6.0 71.449059 6.0 71.604263 6.0 71.750069 6.0 71.765617 6.0 72.057701 6.0 72.138023 6.0 74.022957 22.0 74.024178 22.0 74.027817 12.0 74.030243 12.0 77.039619 6.0 80.054626 6.0 81.033943 8.0 87.092789 6.0 88.077019 12.0 97.072617 16.0 97.078194 18.0 97.080963 18.0 98.05983 16.0 98.065407 6.0 115.07737 6.0 115.084953 92.0 115.087967 116.0 115.095543 20.0 115.10009 6.0 115.712753 8.0 115.720337 6.0 116.05619 8.0 116.071404 581.0 116.086609 15.0 133.085892 6.0 133.095657 82.0 133.103806 31.0 133.107071 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720400 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=XANTHOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=64959 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720400 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720400 SCANS=78 55.01965 82.0 55.02174 41.0 55.024891 20.0 55.025928 20.0 55.026981 20.0 55.02803 20.0 55.029079 20.0 55.030121 20.0 55.032219 51.0 57.033501 61.0 57.036709 71.0 57.043098 20.0 59.049931 20.0 59.052101 20.0 59.055351 20.0 61.02747 41.0 61.032982 31.0 61.037392 20.0 68.01429 20.0 69.030907 31.0 69.035599 51.0 69.039124 31.0 69.041473 31.0 71.010628 61.0 71.013008 31.0 71.015381 61.0 71.017761 31.0 71.022522 20.0 73.027977 41.0 73.031601 41.0 73.034012 20.0 81.005981 20.0 81.009804 20.0 81.012337 20.0 82.038383 20.0 85.02504 51.0 85.027641 41.0 85.030251 71.0 85.035454 31.0 87.045372 31.0 97.025337 20.0 97.026733 20.0 97.02951 51.0 110.029167 41.0 110.036583 143.0 110.041023 61.0 115.038002 20.0 115.041031 51.0 115.04406 31.0 133.045181 61.0 133.050064 102.0 133.053329 61.0 133.059845 72.0 135.024323 31.0 135.030884 31.0 135.034164 41.0 136.010315 404.0 136.013611 416.0 136.030075 31.0 140.952179 21.0 152.570312 42.0 152.589493 21.0 152.633087 21.0 152.654022 21.0 153.037979 704.0 153.041458 1047.0 153.053696 119.0 153.590317 11.0 153.644547 11.0 153.823074 11.0 154.334732 11.0 161.319901 11.0 285.082336 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720401 PEPMASS=363.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THYROTROPIN RELEASING HORMONE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=638678 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720401 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720401 SCANS=79 56.05164 2.0 68.049217 2.0 68.052711 2.0 69.044983 3.0 70.066887 31.0 70.068069 31.0 70.073982 6.0 70.078697 3.0 81.03775 2.0 81.044113 6.0 83.058022 6.0 83.060593 6.0 83.063164 9.0 83.067017 4.0 84.038651 2.0 84.041237 6.0 84.04512 13.0 84.047707 15.0 84.05159 7.0 84.055473 3.0 93.041611 6.0 93.047058 8.0 93.049782 3.0 93.051147 3.0 95.014091 2.0 95.058128 3.0 95.06501 3.0 107.061317 2.0 109.034889 2.0 110.063232 12.0 110.070633 54.0 110.073601 54.0 110.079521 15.0 111.056229 3.0 115.07737 3.0 115.083427 20.0 115.087967 28.0 115.098572 3.0 115.10009 3.0 120.054657 2.0 120.057762 2.0 120.059303 2.0 121.073021 2.0 131.058029 5.0 132.042435 2.0 132.044067 2.0 133.053329 2.0 133.076126 2.0 148.077347 2.0 148.080795 8.0 148.084229 6.0 148.087662 9.0 148.094528 7.0 148.097961 3.0 149.016754 3.0 149.021927 2.0 149.023651 2.0 159.059784 2.0 166.053467 4.0 166.057098 6.0 166.062561 9.0 166.066208 5.0 166.073471 2.0 176.077927 48.0 176.079803 48.0 176.100403 3.0 184.892075 2.0 184.89592 3.0 184.89975 2.0 204.068573 7.0 204.074615 6.0 204.078644 9.0 204.090744 2.0 207.816284 2.0 220.408905 2.0 221.082169 2.0 221.094757 41.0 221.098953 56.0 221.105255 59.0 221.12204 5.0 221.126236 2.0 221.14093 2.0 226.95575 2.0 249.090179 45.0 249.094635 76.0 249.099091 80.0 249.114685 11.0 249.119141 5.0 249.128052 2.0 263.106384 3.0 263.110962 6.0 263.120117 3.0 264.870178 2.0 282.872375 4.0 282.879517 2.0 316.768799 2.0 316.80899 2.0 326.84726 2.0 344.825012 2.0 344.851227 2.0 346.142212 6.0 346.150085 4.0 346.165833 2.0 346.18158 2.0 362.824127 3.0 362.84024 4.0 362.845642 2.0 362.848328 2.0 363.071533 3.0 363.074219 3.0 363.095734 2.0 363.138794 2.0 363.16568 40.0 363.171082 62.0 363.176453 58.0 363.222168 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720402 PEPMASS=324.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3'-CMP [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=6131 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720402 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720402 SCANS=80 52.01989 56.0 52.022942 61.0 52.02396 61.0 52.029049 10.0 52.032108 10.0 57.034569 41.0 57.036709 46.0 57.037769 46.0 57.04203 41.0 62.963631 10.0 62.968109 10.0 62.97147 15.0 67.022537 10.0 67.026009 20.0 67.031792 82.0 67.036423 36.0 67.039879 10.0 67.042191 10.0 68.008469 15.0 68.01429 128.0 68.016617 138.0 68.020111 36.0 68.021271 36.0 68.023613 10.0 68.027092 10.0 68.839867 10.0 69.028557 10.0 69.029739 10.0 69.033257 124.0 69.037949 96.0 69.044983 283.0 69.047333 305.0 69.049667 277.0 69.054367 74.0 69.060226 11.0 71.023712 26.0 71.028473 15.0 80.971687 82.0 80.975487 128.0 80.978027 117.0 80.98185 15.0 80.986931 10.0 80.990738 10.0 85.021133 10.0 85.028954 189.0 85.038063 41.0 85.040657 15.0 85.043266 15.0 87.073029 10.0 93.749649 10.0 93.752388 10.0 94.039642 378.0 94.042381 416.0 94.050591 43.0 94.054703 11.0 94.729477 10.0 94.733597 10.0 94.737717 11.0 94.816063 11.0 94.968689 11.0 94.985199 11.0 95.025101 1165.0 95.040237 29.0 95.045753 23.0 95.169647 6.0 95.505966 10.0 95.75721 10.0 95.775169 10.0 97.019783 15.0 97.026733 174.0 97.032288 128.0 97.036461 31.0 97.039253 15.0 98.479637 10.0 98.675858 10.0 98.68708 10.0 98.976173 42.0 98.984596 442.0 98.991623 117.0 98.994431 32.0 98.997238 27.0 99.000053 11.0 111.701309 61.0 111.705788 102.0 111.707283 102.0 111.711746 36.0 111.714737 26.0 111.719223 10.0 111.723686 15.0 111.728172 10.0 111.752037 10.0 111.759506 10.0 111.763977 15.0 111.768463 26.0 111.769951 26.0 111.778908 10.0 111.783386 15.0 111.804283 10.0 111.853554 10.0 111.967041 10.0 111.986458 17.0 111.992432 15.0 112.050697 11773.0 112.065643 105.0 112.071617 22.0 112.088074 10.0 112.138893 12.0 112.228592 10.0 112.316841 10.0 112.405128 10.0 112.493446 10.0 112.500931 10.0 112.50692 10.0 112.524887 10.0 112.548851 10.0 112.565323 10.0 112.586304 10.0 112.593788 10.0 112.596779 10.0 112.602783 10.0 112.605766 10.0 112.646217 10.0 112.653709 10.0 112.677681 10.0 112.697166 10.0 112.698662 10.0 112.707657 10.0 112.719643 10.0 112.721153 10.0 112.730133 10.0 112.743622 15.0 112.757118 10.0 112.766113 10.0 112.814087 10.0 112.830566 10.0 112.847069 10.0 112.895073 15.0 112.929573 10.0 112.96257 10.0 112.992577 10.0 112.997078 10.0 113.049606 10.0 113.085632 10.0 113.228287 10.0 113.243309 10.0 113.26284 10.0 113.362007 10.0 113.548462 10.0 113.568024 10.0 113.580063 10.0 113.652283 10.0 113.881142 10.0 113.911278 10.0 113.935387 10.0 113.944427 10.0 114.255051 10.0 115.031937 10.0 115.036491 20.0 115.039513 31.0 115.042542 26.0 115.048599 10.0 134.980042 10.0 134.988235 10.0 136.991638 26.0 136.998245 56.0 137.001541 71.0 137.0065 20.0 137.009811 20.0 148.997803 15.0 164.991013 15.0 164.994644 36.0 165.001892 10.0 176.989471 10.0 176.993225 20.0 178.063431 10.0 194.994324 10.0 194.99826 15.0 195.002197 15.0 195.006149 10.0 195.008118 10.0 195.010086 10.0 213.011154 87.0 213.015274 117.0 213.017334 117.0 213.025574 36.0 213.031754 10.0 226.076172 10.0 226.078293 10.0 226.084671 15.0 324.028168 10.0 324.048523 56.0 324.053589 97.0 324.058685 107.0 324.068848 61.0 324.081543 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720403 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-METHYL-D-ASPARTIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=22880 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720403 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720403 SCANS=81 53.00499 12.0 53.008072 6.0 53.01115 4.0 55.01965 6.0 55.02174 14.0 55.023842 6.0 55.936501 4.0 56.05164 57.0 56.056931 27.0 56.06115 6.0 56.063271 6.0 57.055901 8.0 57.058029 29.0 57.060162 20.0 57.06229 29.0 57.065491 14.0 57.067631 14.0 58.032501 4.0 58.034649 4.0 58.040031 4.0 58.066921 57.0 58.067989 57.0 58.070141 45.0 58.074451 12.0 58.076599 6.0 58.084129 4.0 59.883781 4.0 60.0215 4.0 60.0401 12.0 60.045559 204.0 60.047749 263.0 60.063068 8.0 60.06525 8.0 60.98888 4.0 61.02636 4.0 61.029671 10.0 61.031879 4.0 61.032982 4.0 70.023178 4.0 70.029083 71.0 70.031448 82.0 70.033813 67.0 70.037354 20.0 70.040894 10.0 71.020142 4.0 72.938744 4.0 74.025391 4.0 74.030243 4.0 83.783913 6.0 83.787788 6.0 83.790367 4.0 83.791656 4.0 83.794243 4.0 83.814919 4.0 83.950684 4.0 84.04512 408.0 84.082657 4.0 85.082321 4.0 87.765961 8.0 87.768608 16.0 87.771248 14.0 87.772583 14.0 87.775223 12.0 87.784477 4.0 87.82019 8.0 87.826813 6.0 87.845329 4.0 87.846649 4.0 87.944588 4.0 87.985626 4.0 88.001518 4.0 88.041252 1893.0 88.051849 69.0 88.055817 36.0 88.059799 10.0 88.069069 4.0 88.420479 4.0 88.423126 4.0 88.465622 4.0 88.480217 4.0 88.489517 4.0 88.506783 4.0 88.578506 6.0 88.60376 4.0 88.61306 4.0 88.618378 4.0 88.621033 4.0 88.68483 4.0 88.753967 6.0 88.761963 6.0 88.829803 4.0 88.86306 4.0 88.872383 4.0 88.949577 4.0 88.950897 4.0 88.972214 6.0 89.028137 4.0 89.044128 4.0 89.056122 4.0 89.093422 4.0 89.234718 4.0 89.917427 4.0 90.285927 4.0 99.004257 4.0 99.011276 6.0 101.739403 4.0 101.743668 4.0 101.749367 4.0 102.018669 4.0 102.030083 4.0 102.037201 4.0 102.05574 530.0 102.077133 11.0 102.506882 4.0 102.967613 4.0 107.19281 4.0 130.029007 4.0 130.041885 4.0 130.048325 29.0 130.054764 16.0 130.057983 6.0 130.061203 6.0 130.067642 6.0 132.084625 4.0 147.600189 6.0 147.603622 8.0 148.048157 12.0 148.058456 298.0 148.079071 8.0 148.084229 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720404 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HISTIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720404 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720404 SCANS=82 51.01479 20.0 51.02689 20.0 52.01683 31.0 52.021919 51.0 52.02396 41.0 53.872841 32.0 53.874908 20.0 53.879059 22.0 53.918442 22.0 54.037708 1249.0 54.046009 199.0 54.050159 35.0 54.05328 12.0 54.065731 12.0 54.229851 11.0 54.45359 12.0 54.879429 21.0 54.889881 21.0 54.940102 21.0 55.04583 329.0 55.051071 74.0 55.05526 21.0 55.058399 41.0 55.93861 33.0 56.0527 2045.0 56.067501 39.0 56.070671 13.0 56.072781 12.0 56.07489 20.0 56.39883 20.0 56.42746 20.0 56.432758 20.0 56.96743 20.0 64.01757 20.0 64.022087 31.0 65.520576 21.0 65.837479 21.0 65.838623 21.0 65.853523 21.0 66.035789 656.0 66.04496 77.0 66.047256 22.0 66.049553 41.0 66.062172 20.0 67.042191 82.0 67.046806 71.0 67.050293 51.0 68.037567 42.0 68.041069 83.0 68.050377 296.0 68.053879 276.0 68.056213 138.0 68.058533 85.0 68.062027 31.0 68.063187 31.0 69.041473 41.0 69.043823 123.0 69.046158 153.0 69.05085 51.0 74.020531 20.0 74.024178 20.0 80.795212 20.0 80.799019 31.0 80.843437 22.0 80.857399 23.0 81.04538 2687.0 81.04792 2492.0 81.056824 167.0 81.064438 27.0 81.072067 36.0 81.800743 20.0 81.80201 20.0 81.804573 31.0 81.807121 31.0 81.980858 23.0 81.991081 23.0 82.00898 22.0 82.053726 2039.0 82.067787 62.0 82.075462 13.0 82.165024 12.0 82.433937 20.0 82.498039 20.0 82.500603 20.0 82.533943 20.0 82.637863 20.0 82.650688 20.0 82.804764 41.0 82.807327 41.0 82.808617 41.0 82.812477 31.0 82.813759 31.0 82.81633 20.0 82.826607 20.0 82.854874 20.0 82.908852 24.0 83.025864 23.0 83.033577 23.0 83.061867 3421.0 83.072166 215.0 83.085037 23.0 83.200882 20.0 83.206032 14.0 83.312943 20.0 83.325829 20.0 83.613426 20.0 83.856293 31.0 83.909286 20.0 84.690842 20.0 85.250366 20.0 92.758614 31.0 92.76133 20.0 92.81572 33.0 92.842918 23.0 93.0457 2381.0 93.057953 100.0 93.0634 25.0 93.196907 13.0 93.606194 12.0 94.058807 31.0 94.769333 31.0 94.913673 21.0 94.95356 21.0 95.031982 21.0 95.033363 21.0 95.059509 702.0 95.063637 636.0 95.069153 131.0 95.073273 33.0 95.074654 33.0 95.078773 11.0 95.080147 11.0 95.091164 11.0 95.259178 22.0 97.043411 20.0 109.727303 41.0 109.730263 41.0 109.734703 51.0 109.742104 20.0 109.743568 20.0 109.753922 20.0 109.790901 31.0 109.801247 20.0 109.804207 23.0 109.842667 33.0 109.999557 24.0 110.072113 4131.0 110.082481 119.0 110.088409 53.0 110.286972 13.0 110.329964 13.0 110.378906 13.0 110.515388 20.0 110.555473 20.0 110.656418 20.0 110.693542 20.0 110.757423 20.0 110.776733 20.0 111.054741 133.0 111.06218 51.0 111.066643 20.0 111.06813 20.0 111.464218 20.0 111.494034 20.0 111.497009 20.0 112.089546 20.0 112.1045 20.0 121.040413 20.0 138.064377 31.0 138.069351 31.0 139.044739 20.0 139.05307 31.0 155.598236 21.0 155.67395 21.0 155.742661 21.0 156.014069 42.0 156.07579 1079.0 156.525833 11.0 156.783783 21.0 156.965897 11.0 156.992432 11.0 157.001282 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720405 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PIPECOLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CCNC(C1)C(=O)O INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) INCHIAUX=HXEACLLIILLPRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720405 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720405 SCANS=83 53.943321 2.0 54.03252 2.0 54.036671 3.0 54.03875 2.0 54.041859 2.0 55.054211 5.0 55.056301 7.0 55.05735 7.0 55.059448 9.0 55.062592 4.0 55.885841 2.0 55.934391 3.0 55.936501 9.0 55.93861 3.0 55.939671 3.0 55.95129 2.0 56.04847 18.0 56.05164 53.0 56.053761 51.0 56.05587 32.0 56.05798 18.0 56.06221 6.0 56.06432 6.0 56.935471 3.0 57.069759 2.0 59.930759 4.0 59.93404 5.0 59.93623 2.0 59.937321 2.0 60.931561 3.0 60.938179 3.0 60.941479 2.0 60.98336 3.0 60.98777 22.0 60.989979 17.0 60.991081 17.0 60.994389 8.0 60.999901 3.0 65.04155 3.0 67.056061 7.0 67.059532 3.0 68.049217 3.0 68.052711 6.0 69.055542 2.0 69.060226 5.0 69.934608 2.0 70.94165 3.0 70.949966 2.0 71.929543 5.0 71.933144 4.0 71.958282 2.0 72.937531 4.0 72.938744 4.0 72.941147 3.0 72.944763 3.0 82.065231 2.0 82.066513 2.0 82.069069 2.0 83.823967 2.0 83.874382 2.0 84.042526 3.0 84.046417 6.0 84.050301 3.0 84.08136 170.0 84.083946 152.0 84.09301 17.0 84.095596 9.0 84.102074 3.0 84.503883 2.0 86.019814 3.0 86.022423 2.0 88.933601 3.0 88.936256 2.0 88.956238 2.0 88.977539 5.0 88.981529 10.0 88.9842 7.0 88.985527 7.0 88.990852 2.0 88.993523 2.0 88.996178 2.0 97.960602 2.0 100.940758 2.0 100.95636 2.0 100.962029 2.0 130.000046 2.0 130.003265 2.0 130.051544 2.0 130.061203 2.0 130.077301 6.0 130.086975 34.0 130.095016 7.0 130.103073 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720406 PEPMASS=131.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=AGMATINE SULFATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN=C(N)N)CN.OS(=O)(=O)O INCHI=InChI=1S/C5H14N4.H2O4S/c6-3-1-2-4-9-5(7)8;1-5(2,3)4/h1-4,6H2,(H4,7,8,9);(H2,1,2,3,4) INCHIAUX=PTAYFGHRDOMJGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720406 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720406 SCANS=84 50.019489 2.0 53.045071 2.0 55.02803 2.0 55.03117 3.0 55.034309 3.0 55.054211 2.0 55.766651 3.0 55.936501 156.0 55.93861 167.0 55.94706 19.0 55.949169 8.0 55.95129 4.0 55.95657 8.0 57.034569 2.0 57.055901 2.0 60.056499 7.0 60.057598 7.0 60.05978 9.0 60.06197 9.0 60.064159 3.0 61.927319 2.0 63.929501 4.0 63.931759 2.0 71.713013 4.0 71.753647 2.0 71.8685 2.0 71.93074 261.0 71.940323 29.0 71.946297 5.0 71.949898 4.0 71.952293 2.0 72.07328 2.0 72.078079 13.0 72.081673 40.0 72.084068 33.0 72.091263 6.0 72.093658 3.0 72.42485 2.0 72.711052 2.0 72.715874 8.0 72.720688 4.0 72.726707 2.0 72.762833 2.0 72.768837 2.0 72.809792 2.0 72.888107 2.0 72.894127 2.0 72.938744 542.0 72.95079 25.0 72.956833 5.0 72.959244 3.0 72.965263 5.0 72.971291 2.0 72.992996 2.0 73.026772 2.0 73.035217 3.0 73.06176 2.0 73.19455 2.0 73.210251 2.0 73.527046 2.0 73.895477 2.0 73.912483 2.0 74.939102 2.0 75.867027 2.0 85.028954 2.0 85.071907 2.0 85.075813 3.0 85.07972 2.0 85.081017 2.0 85.082321 2.0 89.667297 2.0 89.929482 2.0 89.941544 157.0 89.948227 18.0 89.953583 6.0 89.956261 5.0 89.987061 2.0 90.059387 2.0 90.514099 2.0 91.056137 3.0 91.108688 2.0 97.071228 3.0 97.07679 2.0 97.078194 2.0 97.080963 3.0 100.939339 4.0 100.942177 7.0 100.945007 3.0 100.947853 4.0 102.95472 2.0 103.053574 2.0 112.95507 36.0 112.965569 3.0 112.967072 3.0 112.971573 3.0 113.960999 3.0 113.964012 6.0 113.968536 5.0 113.97155 2.0 113.974564 2.0 114.096657 2.0 114.101189 5.0 114.107224 5.0 117.943459 2.0 117.948059 7.0 130.959473 4.0 130.965927 3.0 130.970779 4.0 131.043488 2.0 131.045105 2.0 131.077423 2.0 131.079041 2.0 131.087128 3.0 131.122681 3.0 131.124298 3.0 131.12915 6.0 131.134003 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720407 PEPMASS=176.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-ASPARTIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N PUBMED=65065 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720407 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720407 SCANS=85 53.011189 10.0 60.04451 10.0 70.029137 61.0 70.030319 61.0 70.032677 41.0 70.037407 15.0 70.038589 15.0 74.018173 10.0 74.023033 87.0 74.024239 87.0 74.026657 107.0 74.032738 10.0 74.033951 10.0 88.040009 128.0 88.043983 61.0 88.050613 15.0 99.002953 10.0 99.008583 15.0 116.031967 31.0 116.035019 20.0 130.04686 15.0 130.053299 15.0 134.040421 56.0 134.046967 77.0 134.051865 26.0 134.053497 26.0 134.056763 20.0 158.039673 15.0 158.041458 15.0 158.043228 15.0 158.050323 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720408 PEPMASS=348.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720408 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720408 SCANS=86 55.033298 20.0 65.013138 20.0 65.016563 31.0 67.031853 41.0 67.034157 20.0 67.035309 20.0 67.03878 20.0 69.034477 82.0 69.038002 82.0 69.043869 20.0 80.971764 41.0 80.979378 31.0 82.037178 20.0 82.041023 31.0 92.019203 41.0 92.025978 71.0 94.036987 20.0 94.039726 41.0 94.043839 71.0 94.046577 20.0 96.058678 21.0 96.730873 21.0 96.748917 21.0 96.786423 21.0 97.021263 55.0 97.028214 770.0 97.030991 673.0 97.042107 44.0 97.047684 11.0 97.34272 11.0 97.504349 11.0 98.040352 11.0 98.980476 31.0 98.983292 61.0 98.986099 31.0 98.988907 20.0 98.990318 20.0 109.048264 41.0 109.051208 31.0 109.054161 102.0 118.669838 31.0 118.674454 21.0 118.748283 21.0 118.954498 21.0 119.022247 21.0 119.034576 962.0 119.046898 98.0 119.04998 53.0 119.054604 11.0 119.552628 11.0 135.054001 21.0 135.63208 31.0 135.637009 112.0 135.640289 92.0 135.646866 71.0 135.650162 41.0 135.656738 41.0 135.661667 38.0 135.707718 20.0 135.717575 20.0 135.780075 53.0 135.957794 26.0 135.985764 35.0 136.013763 30.0 136.061508 13647.0 136.07962 138.0 136.084564 35.0 136.117493 27.0 136.161972 19.0 136.320145 18.0 136.503159 20.0 136.638428 20.0 136.740753 20.0 137.043015 20.0 137.420044 31.0 137.454803 20.0 137.534256 20.0 137.698196 20.0 137.834061 20.0 137.910309 20.0 138.169052 20.0 138.665634 20.0 139.033249 20.0 148.051758 20.0 148.060349 71.0 148.067215 20.0 148.070648 20.0 149.075516 31.0 161.05484 20.0 178.065536 20.0 178.073059 61.0 178.07872 20.0 214.075851 31.0 232.075806 20.0 232.077957 20.0 250.087387 41.0 250.091858 31.0 250.094086 31.0 250.100784 31.0 268.101318 20.0 346.991486 74.0 347.149292 21.0 347.962494 22.0 348.038849 21.0 348.044128 11.0 348.07309 1362.0 348.091522 165.0 348.096802 55.0 348.104706 11.0 348.10733 11.0 348.391846 11.0 348.415558 11.0 348.668549 11.0 348.673828 11.0 348.731812 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720409 PEPMASS=277.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=6-PHOSPHOGLUCONIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720409 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720409 SCANS=87 50.016529 6.0 50.018532 8.0 50.021519 18.0 50.023521 6.0 50.02552 4.0 51.023899 12.0 51.02692 27.0 51.028938 18.0 51.03096 8.0 51.033981 6.0 53.008099 4.0 55.024929 4.0 59.90567 8.0 60.076241 4.0 60.0839 210.0 60.09156 20.0 60.09594 8.0 60.992229 4.0 64.971031 4.0 65.038193 4.0 65.039322 4.0 73.005119 6.0 73.009949 10.0 74.016953 104.0 74.021797 65.0 74.027878 8.0 74.791367 4.0 74.795036 4.0 74.797478 14.0 74.834106 4.0 74.942833 4.0 74.948936 4.0 75.024727 567.0 75.034523 54.0 75.040627 4.0 75.041847 4.0 75.044296 6.0 75.192337 4.0 75.363823 4.0 75.466789 4.0 75.601753 4.0 75.647163 4.0 75.738052 4.0 76.029488 10.0 76.03318 8.0 76.091049 4.0 76.157547 4.0 77.038437 4.0 77.039688 4.0 77.042168 6.0 79.017326 4.0 79.019836 4.0 79.97641 4.0 79.981461 20.0 79.983994 18.0 79.98777 8.0 80.028183 4.0 84.976959 6.0 84.983467 51.0 84.987373 35.0 84.99128 10.0 84.996483 4.0 86.998047 10.0 87.001991 14.0 93.033531 6.0 93.038979 8.0 98.995934 10.0 99.000137 10.0 99.001549 10.0 110.653557 12.0 110.656532 10.0 110.6595 6.0 110.662468 6.0 110.663963 6.0 110.723373 4.0 110.803589 5.0 110.864517 4.0 110.921013 4.0 110.937363 5.0 110.999817 1722.0 111.020653 7.0 111.025108 8.0 111.552277 4.0 111.571663 4.0 111.591049 4.0 111.755142 4.0 111.992554 4.0 112.094147 4.0 112.133018 4.0 112.296013 4.0 112.337914 4.0 113.105263 4.0 113.789391 4.0 126.002739 4.0 126.005913 8.0 126.0075 8.0 126.009079 8.0 126.013832 6.0 126.995064 14.0 126.998238 12.0 128.000839 6.0 128.007233 4.0 129.002579 8.0 129.007401 18.0 129.010605 18.0 129.015411 8.0 129.018616 6.0 129.02182 4.0 130.970917 4.0 138.733795 4.0 138.876831 4.0 139.004944 244.0 139.013275 96.0 139.021591 12.0 140.003677 4.0 173.971527 6.0 173.97525 8.0 173.978973 12.0 174.411224 10.0 174.420547 14.0 174.426132 6.0 174.616348 4.0 174.814133 4.0 174.832809 4.0 174.883209 4.0 174.937347 4.0 174.961624 1189.0 174.978424 72.0 174.982162 24.0 174.985901 9.0 175.638214 4.0 175.975128 4.0 176.171799 4.0 176.340469 4.0 176.839462 4.0 177.145584 4.0 178.631088 4.0 189.082993 4.0 191.386307 6.0 191.499588 6.0 191.966766 8.0 191.972626 62.0 191.988281 527.0 192.005875 27.0 192.009796 14.0 199.022659 4.0 217.959793 4.0 217.963959 4.0 276.172485 4.0 277.041168 180.0 277.045868 180.0 277.062317 20.0 277.097565 6.0 277.114014 4.0 277.123413 4.0 277.128113 4.0 277.137512 4.0 277.17746 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720410 PEPMASS=348.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENOSINE 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720410 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720410 SCANS=88 55.033298 20.0 65.013138 20.0 65.016563 31.0 67.031853 41.0 67.034157 20.0 67.035309 20.0 67.03878 20.0 69.034477 82.0 69.038002 82.0 69.043869 20.0 80.971764 41.0 80.979378 31.0 82.037178 20.0 82.041023 31.0 92.019203 41.0 92.025978 71.0 94.036987 20.0 94.039726 41.0 94.043839 71.0 94.046577 20.0 96.058678 21.0 96.730873 21.0 96.748917 21.0 96.786423 21.0 97.021263 55.0 97.028214 770.0 97.030991 673.0 97.042107 44.0 97.047684 11.0 97.34272 11.0 97.504349 11.0 98.040352 11.0 98.980476 31.0 98.983292 61.0 98.986099 31.0 98.988907 20.0 98.990318 20.0 109.048264 41.0 109.051208 31.0 109.054161 102.0 118.669838 31.0 118.674454 21.0 118.748283 21.0 118.954498 21.0 119.022247 21.0 119.034576 962.0 119.046898 98.0 119.04998 53.0 119.054604 11.0 119.552628 11.0 135.054001 21.0 135.63208 31.0 135.637009 112.0 135.640289 92.0 135.646866 71.0 135.650162 41.0 135.656738 41.0 135.661667 38.0 135.707718 20.0 135.717575 20.0 135.780075 53.0 135.957794 26.0 135.985764 35.0 136.013763 30.0 136.061508 13647.0 136.07962 138.0 136.084564 35.0 136.117493 27.0 136.161972 19.0 136.320145 18.0 136.503159 20.0 136.638428 20.0 136.740753 20.0 137.043015 20.0 137.420044 31.0 137.454803 20.0 137.534256 20.0 137.698196 20.0 137.834061 20.0 137.910309 20.0 138.169052 20.0 138.665634 20.0 139.033249 20.0 148.051758 20.0 148.060349 71.0 148.067215 20.0 148.070648 20.0 149.075516 31.0 161.05484 20.0 178.065536 20.0 178.073059 61.0 178.07872 20.0 214.075851 31.0 232.075806 20.0 232.077957 20.0 250.087387 41.0 250.091858 31.0 250.094086 31.0 250.100784 31.0 268.101318 20.0 346.991486 74.0 347.149292 21.0 347.962494 22.0 348.038849 21.0 348.044128 11.0 348.07309 1362.0 348.091522 165.0 348.096802 55.0 348.104706 11.0 348.10733 11.0 348.391846 11.0 348.415558 11.0 348.668549 11.0 348.673828 11.0 348.731812 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720411 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SODIUM D-GLUCONATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720411 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720411 SCANS=89 57.03994 20.0 69.03331 31.0 69.036827 31.0 71.011871 31.0 71.015442 20.0 73.026833 20.0 85.026421 20.0 85.03553 20.0 97.029602 20.0 97.033783 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720412 PEPMASS=146.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYCARNITINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[N+](C)(C)CCCC(=O)O INCHI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 INCHIAUX=JHPNVNIEXXLNTR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720412 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720412 SCANS=90 55.936539 46.0 55.938648 41.0 55.944988 15.0 56.050621 51.0 56.053791 77.0 56.056961 36.0 56.945099 20.0 57.89175 31.0 57.893902 15.0 57.897121 17.0 57.92828 11.0 57.943321 12.0 58.068039 2693.0 58.076641 304.0 58.079868 104.0 58.085251 43.0 58.08955 15.0 58.325409 15.0 59.049969 15.0 59.052139 31.0 59.073841 123.0 59.076012 128.0 59.080349 66.0 59.08577 15.0 59.08794 20.0 59.900211 20.0 59.904579 31.0 59.9319 15.0 59.932991 15.0 59.935181 20.0 59.953758 12.0 59.98 12.0 60.021549 11.0 60.0839 2546.0 60.094841 76.0 60.097031 32.0 60.09922 19.0 60.102501 25.0 60.740028 15.0 60.788441 15.0 69.034477 102.0 69.036827 107.0 71.929604 15.0 72.936394 51.0 72.941208 41.0 72.943619 15.0 72.944817 15.0 86.773041 26.0 86.778297 56.0 86.78093 36.0 86.783546 20.0 86.784866 20.0 86.786186 20.0 86.788818 20.0 86.826958 20.0 86.833527 12.0 86.848007 12.0 87.034912 13.0 87.045448 3836.0 87.057297 38.0 87.059937 19.0 87.061256 19.0 87.347313 15.0 87.426491 26.0 87.463463 15.0 87.470047 15.0 87.517593 15.0 87.526833 15.0 87.5625 15.0 87.705223 15.0 87.740913 15.0 87.983063 15.0 145.661926 41.0 145.665329 71.0 145.670441 31.0 145.673859 26.0 146.042099 22.0 146.045517 16.0 146.054047 15.0 146.059158 11.0 146.071106 11.0 146.117172 3201.0 146.13765 12.0 146.841583 15.0 146.981888 15.0 147.555771 15.0 148.326706 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720413 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-M PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720413 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720413 SCANS=91 53.014271 7.0 53.016331 7.0 53.018379 7.0 53.045109 7.0 55.028061 7.0 55.02911 7.0 55.031212 17.0 55.0354 14.0 57.035679 7.0 65.013138 7.0 69.036827 10.0 71.047569 10.0 71.051132 14.0 71.054703 7.0 73.028038 10.0 73.030457 17.0 73.031662 17.0 73.036484 7.0 80.021858 7.0 80.024384 7.0 80.026917 7.0 81.037827 10.0 82.04229 10.0 93.007668 7.0 99.039482 10.0 99.043694 7.0 99.046501 10.0 99.047897 10.0 99.052116 7.0 107.032211 14.0 107.036591 17.0 109.049744 14.0 109.052689 7.0 110.026321 14.0 110.030762 34.0 110.036682 95.0 110.04261 24.0 110.050011 7.0 117.048431 10.0 117.051491 10.0 117.054543 17.0 117.059128 7.0 134.037155 7.0 134.045334 10.0 135.029388 259.0 135.045792 14.0 135.05072 10.0 136.054916 7.0 136.058212 7.0 136.50975 7.0 139.243057 7.0 147.041794 7.0 151.585175 10.0 151.659912 7.0 151.665131 7.0 151.66861 7.0 151.917313 7.0 151.941681 7.0 152.037399 7.0 152.051315 367.0 152.056534 642.0 152.073944 32.0 268.078186 7.0 268.103607 14.0 268.110565 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720414 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=MEVALOLACTONE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1(CCOC(=O)C1)O INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720414 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720414 SCANS=92 53.03688 7.0 53.03791 7.0 53.041 10.0 53.04203 10.0 53.044079 10.0 53.045109 10.0 53.046139 10.0 53.047161 10.0 55.05529 7.0 55.056339 7.0 55.05949 10.0 55.93021 10.0 55.938648 116.0 55.941818 51.0 55.946041 17.0 55.949211 14.0 56.028431 7.0 57.069801 7.0 57.07513 10.0 59.046711 7.0 59.05106 20.0 59.055389 10.0 59.058651 7.0 61.030819 7.0 65.037041 7.0 65.038193 7.0 65.041603 17.0 65.043877 14.0 65.04615 7.0 67.054962 48.0 67.058434 31.0 67.060738 27.0 67.063049 17.0 67.067673 10.0 68.86335 7.0 68.998131 7.0 69.063812 14.0 69.066147 94.0 69.072021 276.0 69.082581 14.0 69.100182 10.0 70.83474 7.0 71.022583 7.0 71.051132 271.0 71.053513 219.0 71.058273 38.0 71.060654 21.0 71.708282 7.0 71.70948 7.0 71.713074 7.0 71.912842 7.0 71.930801 295.0 71.939178 31.0 71.941566 24.0 71.948761 10.0 72.480186 7.0 72.714729 7.0 72.715927 7.0 72.761681 7.0 72.766487 7.0 72.929153 14.0 72.937592 450.0 72.947243 53.0 72.952057 7.0 72.955681 8.0 74.125076 7.0 85.026421 44.0 85.030327 51.0 85.062866 7.0 85.064171 7.0 85.070679 7.0 85.074577 7.0 89.056198 27.0 89.058868 51.0 89.061531 61.0 89.064194 24.0 89.066856 10.0 89.070847 7.0 89.938942 157.0 89.94162 112.0 89.950989 10.0 89.953667 14.0 89.956337 10.0 95.047211 14.0 95.049957 31.0 95.051338 31.0 100.945107 7.0 103.036484 20.0 103.039337 17.0 103.043648 7.0 112.950684 20.0 112.955177 24.0 112.958183 24.0 112.965683 7.0 113.049721 10.0 113.058731 95.0 113.063232 51.0 113.066231 31.0 113.073738 7.0 113.962624 7.0 113.964127 7.0 114.050049 7.0 131.066254 58.0 131.069489 78.0 131.072723 44.0 131.079178 10.0 131.082413 17.0 131.088882 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720415 PEPMASS=184.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PHOSPHOCHOLINE CHLORIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[N+](C)(C)CCOP(=O)(O)O.[Cl-] INCHI=InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H INCHIAUX=PYJNAPOPMIJKJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720415 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720415 SCANS=93 51.023899 21.0 55.88271 21.0 55.892208 21.0 56.052738 343.0 56.054852 292.0 56.058022 84.0 56.062248 52.0 56.067539 20.0 57.95406 21.0 58.06266 31.0 58.066959 186.0 58.069111 154.0 58.072338 114.0 58.08094 21.0 59.077091 51.0 60.079521 82.0 60.084999 184.0 60.090469 31.0 60.09156 31.0 62.96368 163.0 62.968159 123.0 62.970402 51.0 62.973759 20.0 70.066948 20.0 70.069313 20.0 70.072853 21.0 70.074043 21.0 70.075218 21.0 70.862068 21.0 71.073753 382.0 71.076134 479.0 71.084457 32.0 71.085648 32.0 71.090408 11.0 71.1035 11.0 72.014633 11.0 72.937592 21.0 76.03318 21.0 80.733124 42.0 80.973022 541.0 80.975563 593.0 80.983192 118.0 80.98954 21.0 80.994621 11.0 81.000977 11.0 82.646912 11.0 84.07885 21.0 85.831451 20.0 85.839287 21.0 85.855003 21.0 86.023811 21.0 86.098457 838.0 86.106323 89.0 86.150864 11.0 86.369812 11.0 86.410477 11.0 86.769096 11.0 96.943413 21.0 98.587631 21.0 98.680161 21.0 98.736259 21.0 98.983292 843.0 98.997337 44.0 99.002953 33.0 99.2686 11.0 104.102463 41.0 104.103889 41.0 104.106773 51.0 104.10965 82.0 104.112534 41.0 124.891243 62.0 124.894386 63.0 124.989067 53.0 124.998543 814.0 125.001694 791.0 125.009583 128.0 125.0159 42.0 125.020638 22.0 125.915604 11.0 166.053665 31.0 166.059113 51.0 166.064575 72.0 166.075485 21.0 183.489899 21.0 183.497543 21.0 183.501373 21.0 183.547272 21.0 183.951019 21.0 184.073578 885.0 184.088898 86.0 184.092728 22.0 184.096558 31.0 184.111893 11.0 184.259399 11.0 184.3974 11.0 184.658188 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720416 PEPMASS=126.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5-METHYLCYTOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=C(NC(=O)N=C1)N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720416 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720416 SCANS=94 51.011799 48.0 51.013809 61.0 51.015831 54.0 51.01886 20.0 51.019859 20.0 52.01585 52.0 52.017891 170.0 52.020939 311.0 52.029091 67.0 52.032139 21.0 52.03418 20.0 53.014271 24.0 53.016331 37.0 53.020439 24.0 53.025581 14.0 53.02866 14.0 53.873909 37.0 53.877022 20.0 53.88324 10.0 53.912258 16.0 53.929878 8.0 53.98484 8.0 54.00869 8.0 54.036709 2813.0 54.054352 27.0 54.523441 10.0 55.019691 14.0 55.02388 10.0 55.02702 10.0 55.028061 10.0 55.032249 20.0 55.034351 20.0 55.036442 10.0 55.04063 10.0 55.87849 10.0 55.88271 34.0 55.88588 17.0 55.937599 10.0 56.012581 34.0 56.014702 48.0 56.017872 71.0 56.019981 27.0 56.023151 17.0 56.02737 11.0 56.029491 8.0 56.053791 1924.0 56.071758 20.0 56.080219 9.0 56.08551 10.0 56.546329 10.0 56.972801 10.0 64.015358 10.0 64.019882 58.0 64.028923 10.0 66.020927 27.0 66.023216 31.0 66.024368 31.0 66.034691 155.0 66.036987 203.0 66.045013 24.0 66.048447 14.0 66.049606 14.0 67.008728 10.0 67.009888 10.0 67.028374 20.0 67.031853 24.0 67.035309 20.0 67.03878 27.0 67.042236 78.0 67.045723 37.0 67.049179 20.0 67.051491 17.0 67.935204 10.0 68.014343 17.0 68.024818 20.0 68.027153 24.0 68.02948 20.0 68.031807 10.0 68.035301 10.0 68.039963 17.0 69.005173 51.0 69.008682 163.0 69.009857 163.0 69.011032 163.0 69.018066 24.0 69.022758 14.0 69.043869 20.0 69.046211 27.0 70.856117 17.0 71.026154 440.0 71.039238 14.0 80.794006 17.0 80.797821 27.0 80.800362 17.0 80.805443 14.0 81.009857 40.0 81.012413 8.0 81.046722 2257.0 81.055618 185.0 81.06324 8.0 81.067047 8.0 81.777817 24.0 81.961746 15.0 82.030777 1340.0 82.046127 15.0 82.056358 16.0 82.800987 14.0 82.803558 10.0 82.807411 34.0 82.811256 37.0 82.815117 17.0 82.85495 10.0 83.005363 8.0 83.036217 8.0 83.061951 2295.0 83.239594 8.0 83.359413 10.0 83.462547 10.0 83.555443 10.0 83.701309 10.0 83.796913 10.0 84.033546 10.0 84.041313 14.0 84.043907 10.0 84.047783 24.0 84.052963 14.0 84.200569 10.0 84.954842 14.0 84.958748 24.0 84.962646 51.0 84.965248 10.0 84.967857 10.0 84.969147 10.0 99.052116 10.0 99.054932 17.0 107.719719 24.0 107.725578 24.0 107.728508 17.0 108.055496 2239.0 108.068703 64.0 108.07164 24.0 108.07457 12.0 108.70359 51.0 108.708008 27.0 108.712418 14.0 108.716843 10.0 108.71978 10.0 108.760986 14.0 108.768356 10.0 108.775719 10.0 108.956886 8.0 109.039421 3772.0 109.055634 22.0 109.065964 8.0 109.598808 10.0 109.644623 10.0 109.811722 14.0 109.826523 10.0 109.841309 10.0 110.577843 10.0 125.671783 85.0 125.676529 112.0 125.679703 109.0 125.689194 31.0 125.693939 24.0 125.739838 14.0 125.742996 17.0 125.74617 14.0 125.747749 14.0 125.749336 14.0 125.752502 17.0 125.755669 20.0 125.929863 11.0 126.004333 8.0 126.010674 8.0 126.066132 5789.0 126.085152 8.0 126.27227 8.0 126.359528 10.0 126.364288 17.0 126.427773 14.0 126.435707 14.0 126.515083 10.0 126.523033 17.0 126.526199 14.0 126.532547 88.0 126.538902 27.0 126.548431 51.0 126.553192 27.0 126.623077 14.0 126.626259 14.0 126.634201 10.0 126.642143 20.0 126.650093 10.0 126.661201 14.0 126.677094 14.0 126.680267 10.0 126.707283 14.0 126.712051 10.0 126.718407 10.0 126.723183 17.0 126.731117 10.0 126.737473 17.0 126.742241 17.0 126.769257 10.0 126.801048 10.0 126.805817 17.0 126.810593 31.0 126.813766 17.0 126.863052 10.0 126.885307 10.0 126.898033 10.0 126.901207 14.0 126.912354 10.0 126.92984 10.0 126.947327 14.0 126.953697 14.0 126.963242 14.0 126.99028 10.0 126.993469 10.0 127.028473 10.0 127.033241 10.0 127.047562 10.0 127.068237 10.0 127.071426 10.0 127.076202 10.0 127.088928 10.0 127.135094 14.0 127.162148 10.0 127.170097 10.0 127.179657 20.0 127.184433 10.0 127.197166 10.0 127.200363 10.0 127.287933 10.0 127.303864 10.0 127.338913 14.0 127.367577 10.0 127.383507 10.0 127.413788 10.0 127.461594 10.0 127.51738 10.0 127.581146 10.0 127.740646 10.0 127.940163 10.0 128.083908 14.0 128.206955 10.0 128.579651 10.0 129.089172 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720417 PEPMASS=306.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=53481030 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720417 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720417 SCANS=95 52.016869 7.0 52.021961 7.0 52.023991 10.0 67.029533 14.0 67.034157 7.0 67.035309 7.0 67.03878 10.0 68.009689 7.0 68.015511 10.0 68.01667 10.0 68.018997 7.0 69.034477 14.0 69.039177 10.0 69.041519 17.0 69.045036 44.0 69.047394 31.0 80.047119 7.0 80.971764 20.0 80.975563 10.0 80.978104 10.0 80.980637 7.0 82.029503 7.0 94.036987 27.0 94.0411 44.0 94.042473 44.0 94.054787 7.0 95.021057 85.0 95.023819 116.0 95.033447 14.0 95.036201 10.0 97.025429 7.0 98.980476 24.0 98.983292 44.0 98.986099 37.0 98.991722 10.0 105.042213 7.0 107.061417 7.0 107.068733 7.0 111.704407 10.0 111.711868 14.0 111.782013 7.0 112.014954 7.0 112.01944 7.0 112.050819 798.0 112.068748 14.0 112.251137 4.0 112.496559 4.0 122.983391 7.0 123.052277 7.0 135.04744 14.0 135.054001 17.0 135.057281 10.0 135.062195 10.0 147.053772 7.0 149.051392 7.0 150.063034 10.0 150.068222 10.0 162.061432 14.0 162.066818 7.0 162.068619 7.0 178.052338 37.0 178.057999 75.0 178.063644 68.0 178.073059 10.0 178.074951 10.0 190.062576 10.0 190.06842 7.0 208.070984 10.0 288.05307 7.0 306.028137 20.0 306.030609 20.0 306.040497 82.0 306.047913 140.0 306.052826 95.0 306.065186 20.0 306.077545 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720418 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="NE,NE,NE-TRIMETHYLLYSINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720418 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720418 SCANS=96 53.03791 3.0 53.043049 6.0 54.03463 13.0 54.03775 18.0 54.04501 3.0 55.05529 31.0 55.057388 39.0 55.06472 8.0 55.066818 3.0 55.069962 3.0 55.88377 4.0 55.889042 4.0 56.051682 341.0 56.065418 12.0 56.067539 4.0 56.075989 4.0 57.03355 3.0 57.035679 4.0 57.036751 4.0 57.037811 4.0 57.041012 3.0 57.061272 3.0 57.07193 22.0 57.07407 32.0 58.066959 124.0 58.07019 103.0 58.079868 6.0 59.073841 19.0 59.076012 22.0 59.079262 14.0 59.081429 5.0 59.08469 3.0 59.900211 4.0 59.902401 3.0 59.904579 5.0 59.906769 3.0 60.0839 382.0 60.09922 6.0 60.10141 3.0 60.102501 3.0 60.104691 4.0 60.105789 4.0 65.042732 39.0 65.04615 13.0 65.048431 7.0 65.050697 3.0 66.853973 3.0 67.056107 253.0 67.065361 36.0 67.067673 15.0 67.075768 5.0 68.048111 14.0 68.050438 19.0 68.052757 22.0 68.058594 6.0 69.053253 7.0 69.057953 43.0 69.060287 37.0 69.062637 29.0 69.067329 8.0 69.070847 13.0 69.074371 11.0 69.076714 3.0 71.071373 3.0 74.021797 16.0 74.025452 36.0 74.030312 16.0 74.033951 8.0 82.065308 15.0 82.067863 16.0 82.074257 5.0 83.824043 23.0 83.82663 17.0 83.827919 17.0 83.831802 8.0 83.835678 3.0 83.869293 5.0 83.874458 5.0 83.878326 3.0 84.043907 3.0 84.04908 3.0 84.0672 3.0 84.081444 2352.0 84.10215 13.0 84.104736 5.0 84.10862 10.0 84.115097 3.0 84.125458 3.0 84.348297 3.0 84.410553 3.0 84.44297 3.0 84.453346 3.0 84.458527 3.0 84.461128 3.0 84.470207 3.0 84.480591 4.0 84.48838 3.0 84.503952 3.0 84.507843 3.0 84.531197 3.0 84.562363 3.0 84.568848 3.0 84.592216 3.0 84.598709 3.0 84.631172 3.0 84.657143 3.0 84.659737 4.0 84.710403 5.0 84.751984 3.0 84.763687 3.0 84.785782 3.0 84.797478 3.0 84.989967 3.0 84.99128 3.0 85.065483 40.0 85.073288 9.0 85.189209 4.0 85.275223 3.0 85.276527 3.0 86.090599 4.0 86.095833 16.0 86.099762 10.0 86.102386 3.0 95.045837 3.0 95.048576 7.0 100.111458 3.0 100.114281 3.0 102.087219 3.0 102.090073 7.0 102.094353 5.0 112.076218 4.0 112.079208 4.0 113.060226 3.0 128.139832 4.0 128.143021 4.0 128.147827 3.0 129.678467 6.0 129.684906 3.0 129.688126 4.0 129.707413 3.0 130.085495 707.0 130.101593 22.0 130.10965 3.0 130.114487 3.0 130.525421 3.0 130.909531 3.0 144.132614 76.0 144.136002 118.0 144.139389 101.0 144.151245 10.0 144.152954 10.0 188.563126 5.0 188.567001 7.0 188.572815 5.0 188.584442 3.0 189.051926 3.0 189.098511 4.0 189.131516 6.0 189.156754 670.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720420 PEPMASS=266.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PYRIDOXAL 5'-PHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720420 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720420 SCANS=98 51.02491 7.0 51.027931 14.0 53.03894 20.0 53.03997 20.0 53.04203 24.0 53.045109 10.0 53.047161 7.0 53.049221 10.0 55.019691 7.0 65.042732 27.0 65.045013 10.0 65.047287 7.0 66.038132 7.0 66.048447 7.0 67.049179 7.0 67.051491 27.0 67.057266 92.0 67.060738 34.0 67.064209 7.0 67.067673 7.0 67.069977 7.0 68.015511 7.0 68.052757 7.0 77.037209 20.0 77.040916 20.0 77.043404 17.0 77.04464 17.0 77.045883 17.0 78.035347 14.0 79.052467 10.0 79.053726 10.0 79.059998 7.0 82.028229 7.0 92.054413 7.0 93.056679 7.0 93.059402 17.0 93.063492 7.0 93.073021 7.0 94.060257 34.0 94.065742 136.0 94.068481 88.0 94.073959 20.0 94.076698 14.0 94.083542 10.0 104.050613 10.0 106.061768 14.0 106.066132 20.0 106.069038 27.0 118.91909 14.0 122.050583 10.0 122.053703 48.0 122.058372 99.0 122.061493 109.0 122.06929 7.0 122.070847 7.0 122.073967 7.0 123.064812 7.0 123.066383 7.0 138.054581 10.0 140.067154 7.0 140.068817 7.0 148.036301 7.0 148.039734 10.0 148.041443 10.0 148.043167 10.0 149.58786 10.0 149.596497 7.0 150.040543 24.0 150.056107 420.0 150.066483 59.0 166.050018 10.0 166.057297 7.0 168.055176 10.0 168.060669 14.0 168.064331 20.0 220.034195 7.0 220.042572 10.0 230.007339 7.0 230.022339 7.0 247.258057 7.0 248.015564 34.0 248.026672 180.0 248.031128 177.0 248.05336 17.0 248.0578 7.0 248.060028 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720421 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CARNITINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[N+](C)(C)C[C@H](CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 INCHIAUX=PHIQHXFUZVPYII-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720421 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720421 SCANS=99 56.050621 51.0 56.053791 61.0 56.058022 31.0 56.059078 31.0 56.859909 11.0 56.931252 11.0 56.944031 11.0 56.97493 11.0 57.035679 914.0 57.037811 767.0 57.04314 178.0 57.05061 34.0 57.0634 15.0 57.889599 46.0 57.89283 31.0 57.897121 26.0 57.90464 15.0 57.936871 15.0 57.94762 15.0 57.978779 12.0 57.994911 12.0 58.041149 13.0 58.068039 3810.0 58.077721 202.0 58.08202 29.0 58.083099 29.0 58.08847 41.0 58.351292 15.0 58.514229 15.0 58.660099 15.0 59.005501 15.0 59.062988 21.0 59.074921 665.0 59.08469 78.0 59.086861 33.0 59.090111 21.0 59.16935 15.0 59.342129 15.0 59.89584 20.0 59.900211 51.0 59.902401 31.0 59.90567 20.0 59.938461 20.0 59.95813 12.0 60.05217 12.0 60.056549 12.0 60.0839 2949.0 60.092659 144.0 60.094841 67.0 60.107979 12.0 60.110161 16.0 60.118919 18.0 60.338032 15.0 60.353378 15.0 60.487251 15.0 60.66304 15.0 61.026409 51.0 61.030819 97.0 61.033031 71.0 61.03965 20.0 84.081444 15.0 84.764977 20.0 84.768883 51.0 84.772781 20.0 84.774078 20.0 84.775383 20.0 84.9002 11.0 84.960037 11.0 84.962646 11.0 85.014702 11.0 85.029022 2289.0 85.040741 61.0 85.044647 37.0 85.267403 11.0 85.560944 15.0 101.775101 15.0 101.780792 15.0 101.785057 15.0 101.833504 11.0 101.846313 15.0 101.897614 11.0 102.031601 11.0 102.04586 11.0 102.091499 1873.0 102.105759 31.0 102.717194 15.0 102.720047 36.0 102.722908 20.0 102.725769 46.0 102.730057 20.0 102.939056 11.0 102.954819 11.0 102.9935 11.0 103.027893 18.0 103.039337 2637.0 103.052254 24.0 103.133942 11.0 103.614761 15.0 104.077957 15.0 161.599915 51.0 161.608887 123.0 161.612473 87.0 161.617859 77.0 161.621445 36.0 161.626831 26.0 161.632217 20.0 161.693237 15.0 161.695038 15.0 161.716568 15.0 161.738113 11.0 162.03447 11.0 162.045258 21.0 162.05603 11.0 162.061432 11.0 162.066818 11.0 162.111755 4685.0 162.131516 12.0 162.133316 12.0 162.546997 15.0 162.638809 20.0 162.64241 20.0 162.647812 15.0 162.653198 15.0 162.654999 15.0 162.736038 15.0 162.74324 15.0 162.768448 26.0 162.773849 15.0 162.779251 15.0 162.811676 20.0 162.934189 15.0 162.959412 20.0 163.031494 15.0 163.062149 15.0 163.166718 15.0 163.264099 15.0 163.282135 15.0 163.384964 26.0 163.399399 15.0 163.444519 15.0 163.496857 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720422 PEPMASS=142.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-AMINOETHYL DIHYDROGEN PHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(COP(=O)(O)O)N INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720422 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720422 SCANS=100 55.93549 109.0 55.937599 133.0 55.946041 14.0 55.948151 24.0 56.771591 14.0 56.83543 7.0 56.938709 14.0 56.941898 155.0 56.945099 208.0 56.951488 66.0 56.953621 45.0 56.95681 14.0 56.95895 7.0 62.96032 10.0 62.961441 10.0 62.96368 31.0 62.965919 51.0 62.968159 48.0 62.972641 7.0 62.973759 7.0 62.976002 7.0 72.935181 20.0 72.938797 34.0 72.941208 31.0 72.943619 17.0 72.94603 10.0 80.967949 10.0 80.969223 10.0 80.975563 54.0 80.981918 17.0 80.985733 7.0 83.940407 7.0 97.960693 10.0 97.970467 68.0 97.97467 34.0 97.977463 17.0 98.983292 14.0 98.986099 17.0 98.991722 7.0 100.892639 7.0 100.926666 7.0 100.932343 37.0 100.935181 14.0 100.939438 10.0 142.020264 10.0 142.025314 17.0 142.028671 10.0 142.032043 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720423 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720423 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720423 SCANS=101 53.00296 12.0 55.018639 8.0 55.030159 10.0 55.032249 16.0 55.034351 14.0 55.036442 8.0 57.034611 25.0 57.036751 27.0 62.96032 8.0 62.96368 14.0 62.968159 8.0 64.980133 16.0 64.984688 10.0 65.014267 41.0 65.016563 47.0 65.018829 29.0 65.022247 14.0 67.030693 94.0 67.037621 22.0 69.034477 127.0 69.045036 14.0 69.047394 14.0 71.013062 10.0 77.013672 10.0 77.016144 12.0 77.018623 10.0 80.974297 141.0 80.983192 18.0 80.987 10.0 82.039726 25.0 82.044853 10.0 82.048683 8.0 85.030327 8.0 92.02462 190.0 92.036812 10.0 94.031517 19.0 94.038361 263.0 97.018478 10.0 97.029602 233.0 97.042107 12.0 98.976273 41.0 98.984703 257.0 98.998741 10.0 108.045219 8.0 109.048264 63.0 109.052689 80.0 109.061531 8.0 118.037117 8.0 118.663689 8.0 118.665222 8.0 118.668297 14.0 118.674454 10.0 119.034576 1538.0 119.051514 34.0 119.063843 7.0 121.045189 10.0 121.04985 10.0 121.052963 12.0 122.978699 12.0 122.983391 20.0 122.986526 22.0 132.052322 10.0 132.055557 12.0 133.048584 12.0 134.975266 16.0 134.980179 29.0 134.983459 33.0 134.988388 27.0 135.049072 10.0 135.052353 14.0 135.055634 22.0 135.062195 8.0 135.065475 8.0 135.067123 8.0 135.068756 8.0 135.637009 116.0 135.641937 106.0 135.646866 59.0 135.65509 18.0 135.661667 10.0 135.709351 20.0 135.715927 16.0 135.720871 14.0 135.7258 8.0 135.727448 8.0 136.002228 7.0 136.036804 11.0 136.043396 7.0 136.061508 14881.0 136.091141 22.0 136.508102 8.0 136.54274 8.0 136.546036 8.0 136.565842 8.0 136.577393 8.0 136.625229 10.0 136.630188 10.0 136.640076 8.0 136.641739 8.0 136.666489 8.0 136.724258 8.0 136.755615 8.0 136.757263 8.0 136.758911 8.0 136.824951 12.0 136.844772 8.0 136.869553 10.0 136.927353 8.0 136.952133 8.0 136.996735 16.0 137.005005 10.0 137.026489 10.0 137.043015 8.0 137.099197 8.0 137.119034 12.0 137.130615 8.0 137.211624 10.0 137.249649 10.0 137.466385 8.0 137.583923 8.0 137.668381 8.0 137.842346 8.0 138.004822 8.0 138.092728 8.0 138.180664 8.0 138.712173 8.0 142.040451 8.0 145.045837 12.0 145.050934 10.0 147.06575 8.0 148.0569 84.0 148.060349 94.0 148.063782 90.0 148.072372 27.0 148.075806 8.0 148.992798 10.0 148.996246 12.0 149.061722 8.0 149.066895 16.0 149.068619 16.0 158.979858 27.0 158.983414 18.0 158.986984 16.0 158.988754 16.0 159.061737 41.0 159.065308 35.0 159.068863 31.0 160.062103 14.0 161.042297 10.0 162.075806 41.0 162.079407 37.0 162.082993 16.0 164.058701 8.0 169.050339 8.0 169.052185 8.0 173.073364 8.0 174.070221 12.0 174.075806 27.0 174.08139 8.0 174.083252 8.0 176.046295 8.0 176.053787 20.0 176.059402 18.0 176.083755 16.0 176.087494 27.0 176.093109 35.0 176.096863 10.0 176.09874 10.0 176.102478 10.0 176.987793 123.0 176.991547 151.0 177.002823 49.0 177.012207 10.0 178.063644 14.0 178.071182 31.0 178.07872 16.0 186.072739 37.0 186.076584 45.0 186.080444 33.0 187.052231 8.0 187.056091 16.0 187.058029 16.0 187.06189 20.0 190.058685 14.0 190.064529 33.0 190.072311 65.0 190.083984 18.0 192.08609 10.0 195.000473 12.0 195.002441 12.0 195.006378 8.0 195.01033 10.0 202.067245 12.0 202.071274 8.0 202.075287 12.0 204.084946 135.0 204.095032 47.0 214.061401 51.0 214.071716 88.0 214.073792 88.0 214.077927 65.0 214.086182 14.0 216.023834 8.0 232.071503 76.0 232.080109 178.0 232.086563 125.0 232.093018 51.0 232.101608 16.0 250.078461 20.0 250.087387 53.0 250.094086 53.0 250.098541 45.0 250.103012 31.0 312.01355 8.0 312.03598 262.0 312.043457 432.0 312.048431 511.0 312.06839 83.0 312.073395 31.0 312.078369 8.0 312.080872 8.0 312.083344 8.0 329.005219 12.0 329.010345 16.0 329.020599 43.0 329.025696 55.0 329.03595 33.0 329.04364 20.0 329.0513 16.0 329.176788 8.0 329.187042 10.0 329.19986 12.0 330.058441 3596.0 330.084076 66.0 330.09433 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720424 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENOSINE-5'-DIPHOSPHOGLUCOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720424 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720424 SCANS=102 67.029533 5.0 69.030968 5.0 69.034477 8.0 69.036827 8.0 69.039177 8.0 92.021912 5.0 92.025978 5.0 92.032753 5.0 94.039726 8.0 97.022652 15.0 97.026817 36.0 97.029602 59.0 97.030991 59.0 97.046288 5.0 98.983292 5.0 98.988907 8.0 109.052689 5.0 109.054161 5.0 119.025337 8.0 119.033043 51.0 119.037659 69.0 119.042267 26.0 119.045357 15.0 119.051514 8.0 132.05394 5.0 133.048584 5.0 133.051834 8.0 133.055099 5.0 135.05072 8.0 135.633713 15.0 135.637009 18.0 135.641937 13.0 135.645233 8.0 135.650162 10.0 135.668243 5.0 135.67482 5.0 135.70607 5.0 135.717575 5.0 135.724152 5.0 135.727448 5.0 135.868912 5.0 135.928162 5.0 135.949554 5.0 136.061508 2229.0 136.086197 8.0 136.089493 5.0 136.129028 5.0 136.659882 5.0 136.737457 5.0 136.84642 5.0 136.881104 5.0 136.963699 5.0 137.291 5.0 137.557434 5.0 137.675003 5.0 148.053467 13.0 148.058624 31.0 148.063782 23.0 148.067215 15.0 148.070648 10.0 149.070343 13.0 149.073792 8.0 159.059967 8.0 162.070419 5.0 162.075806 5.0 162.077606 5.0 174.073944 8.0 174.083252 5.0 176.085617 5.0 178.061768 5.0 178.067413 20.0 178.069305 20.0 178.074951 18.0 178.07872 8.0 178.084366 5.0 186.070816 5.0 186.076584 8.0 186.082367 5.0 198.020218 5.0 202.06926 8.0 202.073273 8.0 204.078903 5.0 204.08696 8.0 214.065521 8.0 214.069656 5.0 214.073792 8.0 214.079987 13.0 216.019684 5.0 232.0672 8.0 232.075806 28.0 232.08226 26.0 232.086563 26.0 232.093018 10.0 250.080688 10.0 250.085159 10.0 250.091858 13.0 250.098541 10.0 287.035736 5.0 312.048431 10.0 322.964783 5.0 322.990143 8.0 330.045624 8.0 330.050751 20.0 330.055878 8.0 330.063568 28.0 346.970459 5.0 348.046753 23.0 348.054657 79.0 348.065186 237.0 348.07309 194.0 348.078369 140.0 348.088898 49.0 348.094177 26.0 348.102081 10.0 426.695099 5.0 426.700928 5.0 427.611206 5.0 427.984955 5.0 427.987854 5.0 428.01123 93.0 428.019989 234.0 428.034576 398.0 428.060883 67.0 428.066711 36.0 428.07547 15.0 428.081329 5.0 428.087158 5.0 428.160187 5.0 428.183563 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720425 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="ADENOSINE 3',5'-DIPHOSPHATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720425 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720425 SCANS=103 67.029533 5.0 69.030968 5.0 69.034477 8.0 69.036827 8.0 69.039177 8.0 92.021912 5.0 92.025978 5.0 92.032753 5.0 94.039726 8.0 97.022652 15.0 97.026817 36.0 97.029602 59.0 97.030991 59.0 97.046288 5.0 98.983292 5.0 98.988907 8.0 109.052689 5.0 109.054161 5.0 119.025337 8.0 119.033043 51.0 119.037659 69.0 119.042267 26.0 119.045357 15.0 119.051514 8.0 132.05394 5.0 133.048584 5.0 133.051834 8.0 133.055099 5.0 135.05072 8.0 135.633713 15.0 135.637009 18.0 135.641937 13.0 135.645233 8.0 135.650162 10.0 135.668243 5.0 135.67482 5.0 135.70607 5.0 135.717575 5.0 135.724152 5.0 135.727448 5.0 135.868912 5.0 135.928162 5.0 135.949554 5.0 136.061508 2229.0 136.086197 8.0 136.089493 5.0 136.129028 5.0 136.659882 5.0 136.737457 5.0 136.84642 5.0 136.881104 5.0 136.963699 5.0 137.291 5.0 137.557434 5.0 137.675003 5.0 148.053467 13.0 148.058624 31.0 148.063782 23.0 148.067215 15.0 148.070648 10.0 149.070343 13.0 149.073792 8.0 159.059967 8.0 162.070419 5.0 162.075806 5.0 162.077606 5.0 174.073944 8.0 174.083252 5.0 176.085617 5.0 178.061768 5.0 178.067413 20.0 178.069305 20.0 178.074951 18.0 178.07872 8.0 178.084366 5.0 186.070816 5.0 186.076584 8.0 186.082367 5.0 198.020218 5.0 202.06926 8.0 202.073273 8.0 204.078903 5.0 204.08696 8.0 214.065521 8.0 214.069656 5.0 214.073792 8.0 214.079987 13.0 216.019684 5.0 232.0672 8.0 232.075806 28.0 232.08226 26.0 232.086563 26.0 232.093018 10.0 250.080688 10.0 250.085159 10.0 250.091858 13.0 250.098541 10.0 287.035736 5.0 312.048431 10.0 322.964783 5.0 322.990143 8.0 330.045624 8.0 330.050751 20.0 330.055878 8.0 330.063568 28.0 346.970459 5.0 348.046753 23.0 348.054657 79.0 348.065186 237.0 348.07309 194.0 348.078369 140.0 348.088898 49.0 348.094177 26.0 348.102081 10.0 426.695099 5.0 426.700928 5.0 427.611206 5.0 427.984955 5.0 427.987854 5.0 428.01123 93.0 428.019989 234.0 428.034576 398.0 428.060883 67.0 428.066711 36.0 428.07547 15.0 428.081329 5.0 428.087158 5.0 428.160187 5.0 428.183563 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720426 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NITRO-L-TYROSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720426 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720426 SCANS=104 50.017529 61.0 50.018532 61.0 50.022518 45.0 50.02951 8.0 51.023899 86.0 51.025909 155.0 51.027931 145.0 51.029949 88.0 51.03801 8.0 52.018909 12.0 52.020939 20.0 52.02298 22.0 52.025009 8.0 52.028069 10.0 52.03418 78.0 52.036209 51.0 52.03825 35.0 52.040291 10.0 52.04232 8.0 52.04538 6.0 53.001942 12.0 53.00399 10.0 53.00605 16.0 53.00708 16.0 53.009129 8.0 53.016331 10.0 53.018379 6.0 53.019409 6.0 53.021469 6.0 53.025581 8.0 53.03997 65.0 53.04203 71.0 53.044079 71.0 54.035671 10.0 54.036709 10.0 54.03878 14.0 55.019691 20.0 55.020741 20.0 55.021778 20.0 55.02388 8.0 55.024929 8.0 55.02911 8.0 55.058441 6.0 55.061581 6.0 61.00766 20.0 61.009869 25.0 61.010971 25.0 61.01318 18.0 61.01759 8.0 62.01627 71.0 62.01849 67.0 62.024052 12.0 62.83493 8.0 63.026421 728.0 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Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)C(=O)CN INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720430 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720430 SCANS=108 53.03894 14.0 53.04203 20.0 53.044079 14.0 53.047161 7.0 53.048191 7.0 55.015499 7.0 55.019691 44.0 55.021778 61.0 55.022831 61.0 55.024929 41.0 55.028061 14.0 55.031212 7.0 55.93232 7.0 55.93549 10.0 55.938648 10.0 55.940769 7.0 56.051682 7.0 56.056961 7.0 56.93977 10.0 57.035679 10.0 58.068039 7.0 60.045609 7.0 60.047798 10.0 62.928959 7.0 62.934559 7.0 62.98048 10.0 62.983841 20.0 62.984959 20.0 62.987202 14.0 62.989441 14.0 68.045776 7.0 68.049271 41.0 68.051613 44.0 68.053932 20.0 68.059753 7.0 71.929604 10.0 71.931999 17.0 71.935593 7.0 72.044594 10.0 72.04818 14.0 72.927948 7.0 72.930359 7.0 72.93277 14.0 72.935181 17.0 72.936394 17.0 72.940002 17.0 72.943619 14.0 73.024422 7.0 73.029243 14.0 73.030457 14.0 73.034073 10.0 73.936813 10.0 73.93924 14.0 73.94046 14.0 73.941673 14.0 78.035347 10.0 84.045197 7.0 86.061783 65.0 86.0644 27.0 86.068329 14.0 86.07357 10.0 88.013519 7.0 88.017487 7.0 89.945633 7.0 90.90139 17.0 90.974083 10.0 90.978119 10.0 97.029602 7.0 114.045517 7.0 114.050049 20.0 114.054573 41.0 114.05909 31.0 114.062111 10.0 114.962433 7.0 132.060425 7.0 132.063675 10.0 132.06691 7.0 132.07016 10.0 132.07341 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720431 PEPMASS=365.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=XANTHOSINE 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720431 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720431 SCANS=109 69.03331 14.0 69.034477 14.0 69.038002 7.0 69.040352 7.0 82.041023 7.0 97.028214 160.0 97.032387 123.0 97.036552 31.0 97.04351 7.0 97.044899 7.0 110.029282 10.0 110.033722 24.0 110.035202 24.0 110.03965 20.0 136.002228 7.0 136.00882 20.0 136.012115 41.0 136.015396 44.0 136.02034 10.0 136.925705 7.0 153.038147 146.0 153.046875 41.0 153.053864 7.0 153.055603 7.0 195.002441 7.0 203.053726 10.0 203.057755 7.0 213.011414 17.0 213.017593 10.0 365.040955 7.0 365.04364 7.0 365.049042 7.0 365.057129 7.0 365.078705 7.0 365.097595 20.0 365.102997 14.0 365.108368 10.0 365.119171 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720432 PEPMASS=786.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=FLAVIN ADENINE DINUCLEOTIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720432 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720432 SCANS=110 69.034477 3.0 81.032738 4.0 81.035278 5.0 97.028214 15.0 97.030991 8.0 97.035156 3.0 97.036552 3.0 98.983292 3.0 98.986099 3.0 98.987503 3.0 99.040894 8.0 99.045097 7.0 99.049316 3.0 119.033043 4.0 119.037659 3.0 135.635361 7.0 135.638657 5.0 135.643585 7.0 135.646866 4.0 135.648514 4.0 135.719223 4.0 135.740601 4.0 136.05986 789.0 136.082916 10.0 136.82991 4.0 137.148788 3.0 147.089722 3.0 147.096573 5.0 157.07222 3.0 157.075745 3.0 157.081055 4.0 159.08667 11.0 159.093796 6.0 171.091949 3.0 172.079376 5.0 172.08493 7.0 172.092346 3.0 173.071518 3.0 184.07933 5.0 184.085068 3.0 184.08699 3.0 185.105423 3.0 196.078262 3.0 197.085693 3.0 197.09758 4.0 197.107498 3.0 198.057953 7.0 198.061935 10.0 198.065903 8.0 198.071869 5.0 198.097702 5.0 198.109619 3.0 199.110291 3.0 200.075562 4.0 200.079544 5.0 200.083542 3.0 201.059158 3.0 201.069168 6.0 209.098526 4.0 209.104645 3.0 210.087677 3.0 210.095856 5.0 210.099945 3.0 210.106079 4.0 212.116135 3.0 212.122299 3.0 214.106842 3.0 216.027985 3.0 216.032135 3.0 224.115265 8.0 224.119492 4.0 226.0616 4.0 226.093445 5.0 226.097687 5.0 226.140137 3.0 227.111313 3.0 227.117691 6.0 232.075806 3.0 236.116852 4.0 236.125534 3.0 242.064789 5.0 242.07576 5.0 242.080154 8.0 242.082352 8.0 242.086746 4.0 242.091141 6.0 243.087143 66.0 243.100357 12.0 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3.0 535.098999 11.0 535.10553 12.0 535.118591 18.0 535.128418 10.0 535.138184 10.0 535.151245 4.0 537.092773 3.0 544.080444 3.0 553.113403 3.0 553.120056 4.0 590.078125 3.0 743.161926 4.0 743.181152 3.0 769.106506 3.0 769.110413 3.0 769.130005 8.0 769.141724 4.0 783.65979 4.0 783.679565 5.0 783.683533 5.0 786.088074 7.0 786.099915 28.0 786.111816 72.0 786.151367 466.0 786.218689 27.0 786.246399 3.0 786.254272 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720433 PEPMASS=203.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SPERMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCNCCCN)CNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720433 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720433 SCANS=111 55.056469 4.0 55.058571 8.0 55.060661 6.0 55.06485 4.0 56.051819 4.0 56.052872 4.0 56.056042 4.0 58.061722 4.0 58.06279 4.0 58.066021 10.0 58.067101 10.0 58.069248 14.0 58.0714 6.0 70.065933 6.0 70.070663 6.0 72.081902 4.0 72.085503 4.0 72.089104 4.0 72.934151 4.0 84.081642 63.0 84.082932 63.0 84.088112 20.0 84.092003 8.0 84.095879 4.0 96.961708 4.0 112.101898 4.0 112.10788 33.0 112.110863 65.0 112.116837 39.0 112.124321 4.0 129.126389 4.0 129.136002 35.0 129.140823 33.0 129.147232 4.0 129.148834 4.0 129.153656 4.0 184.915771 4.0 194.922104 4.0 202.067749 4.0 203.034103 4.0 203.058243 4.0 203.070312 4.0 203.080368 4.0 203.088409 4.0 203.096466 4.0 203.219193 22.0 203.227249 12.0 203.237305 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720434 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-METHIONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720434 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720434 SCANS=112 53.042149 20.0 53.051399 20.0 55.025051 20.0 55.88073 41.0 55.886009 41.0 55.890228 22.0 55.935619 20.0 56.014832 23.0 56.040192 23.0 56.052872 2111.0 56.061329 214.0 56.066608 63.0 56.069778 38.0 56.2094 12.0 56.815338 20.0 57.023022 31.0 57.028351 20.0 57.03368 61.0 57.03582 102.0 57.037941 71.0 57.041149 31.0 57.044338 20.0 57.04541 20.0 58.99263 31.0 58.996971 51.0 59.004559 20.0 59.005638 20.0 60.826019 20.0 60.830421 81.0 60.85244 24.0 61.013321 2854.0 61.022141 252.0 61.033169 40.0 61.369999 20.0 61.414242 20.0 61.708858 20.0 65.976357 21.0 67.681953 21.0 67.846962 21.0 67.848129 21.0 68.044777 32.0 68.052933 491.0 68.063408 21.0 68.065742 11.0 68.071564 11.0 68.370049 11.0 70.062393 11.0 70.995392 71.0 70.996582 71.0 71.001343 41.0 72.001633 51.0 72.005219 51.0 72.008812 41.0 73.798683 21.0 73.809593 21.0 74.020767 52.0 74.025627 323.0 74.029266 177.0 74.032913 63.0 74.035347 42.0 74.040199 21.0 74.058434 61.0 74.060852 102.0 74.063293 82.0 74.069359 20.0 74.995567 31.0 75.02858 20.0 77.00518 20.0 77.046066 20.0 84.045403 92.0 84.047989 61.0 84.050583 31.0 85.0084 20.0 85.009697 20.0 85.011002 20.0 85.026619 31.0 85.027924 31.0 85.029228 31.0 85.03183 41.0 85.034431 31.0 85.037033 20.0 85.039642 20.0 87.021957 51.0 87.02459 123.0 87.028542 194.0 87.031174 133.0 87.035133 31.0 87.036438 31.0 87.04039 20.0 88.037567 20.0 89.043091 21.0 97.771004 22.0 97.780777 22.0 98.060158 1108.0 98.071342 170.0 98.074127 57.0 98.086723 11.0 98.187408 12.0 98.295143 11.0 98.977913 12.0 99.034103 20.0 100.949608 21.0 101.613052 20.0 102.048958 52.0 102.053238 185.0 102.05751 196.0 102.071777 32.0 103.732872 20.0 103.745811 21.0 103.899719 22.0 104.042213 23.0 104.049423 443.0 104.052299 1181.0 104.06382 136.0 104.06958 34.0 104.076767 23.0 104.503487 11.0 104.513603 11.0 104.92675 20.0 105.033783 20.0 105.039574 20.0 116.036819 21.0 132.616135 21.0 132.707184 21.0 132.91217 21.0 133.017975 21.0 133.019592 21.0 133.032623 820.0 133.035873 609.0 133.040771 107.0 133.045654 85.0 133.048904 11.0 133.068451 11.0 133.097763 11.0 133.291626 11.0 133.454666 11.0 133.722244 11.0 134.019501 11.0 135.087128 21.0 136.210068 21.0 143.608063 42.0 143.621597 21.0 143.630051 21.0 144.049927 22.0 144.06517 1151.0 144.068558 824.0 144.083817 43.0 144.256699 11.0 144.521317 11.0 144.573929 11.0 144.69957 11.0 146.050995 20.0 146.057816 235.0 146.061218 276.0 146.069748 112.0 146.076584 31.0 148.497314 21.0 148.800232 21.0 148.903564 21.0 149.588211 21.0 149.595123 41.0 149.596848 41.0 150.042648 21.0 150.047836 147.0 150.056473 822.0 150.257141 11.0 150.461395 11.0 151.087128 11.0 151.189529 11.0 151.252014 11.0 174.048294 20.0 174.053879 51.0 174.057602 41.0 174.059464 41.0 174.065048 20.0 174.070648 20.0 192.055252 31.0 192.059158 20.0 192.06308 41.0 192.068939 51.0 192.080688 20.0 192.082642 20.0 192.137421 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720435 PEPMASS=339.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-?-D-RIBOFURANOSYL 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=65110 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720435 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720435 SCANS=113 52.025139 6.0 55.019821 8.0 55.031342 275.0 55.033428 291.0 55.04076 42.0 55.0439 8.0 55.044949 8.0 57.04541 8.0 66.033699 6.0 67.030853 16.0 67.033157 14.0 67.041237 10.0 68.012177 6.0 68.017998 6.0 69.034653 165.0 69.036987 139.0 69.041687 41.0 69.045197 27.0 69.047546 29.0 69.054588 8.0 70.029297 6.0 71.01442 8.0 78.033043 12.0 78.036781 10.0 78.038033 10.0 80.025841 6.0 80.030891 6.0 80.04731 6.0 80.049843 6.0 80.051102 6.0 80.052361 6.0 80.971947 29.0 80.975761 16.0 80.979568 10.0 81.045639 12.0 81.050728 6.0 82.029701 8.0 82.039932 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6.0 180.064514 8.0 180.068314 8.0 180.072098 8.0 180.075882 10.0 180.077774 10.0 180.081573 6.0 182.055176 8.0 182.057083 8.0 188.02507 8.0 188.044434 312.0 188.061859 20.0 188.063797 20.0 205.064697 29.0 205.068741 53.0 205.074799 29.0 205.078842 22.0 205.084915 6.0 205.410522 6.0 205.41861 8.0 205.420639 8.0 205.434799 6.0 206.036163 29.0 206.054398 844.0 206.07872 15.0 206.084793 8.0 208.012451 6.0 213.018112 8.0 213.020172 8.0 213.024292 6.0 223.077271 10.0 223.085693 8.0 224.065094 165.0 224.07988 22.0 224.086227 12.0 268.007202 6.0 268.016449 8.0 278.046051 20.0 278.053101 16.0 278.0578 16.0 278.06488 8.0 286.011353 8.0 286.018494 12.0 286.023285 6.0 286.028046 10.0 296.062988 10.0 296.070282 8.0 303.030884 10.0 303.038269 20.0 303.045624 39.0 303.053009 22.0 303.057922 18.0 303.065308 10.0 304.007263 6.0 304.01709 27.0 304.024475 57.0 304.034332 82.0 304.039246 55.0 304.049103 22.0 304.058929 8.0 321.042908 6.0 321.060638 6.0 321.063141 6.0 321.065674 6.0 322.01239 21.0 322.019989 50.0 322.040253 408.0 322.045319 407.0 322.050385 298.0 322.063049 70.0 338.010712 8.0 339.044464 65.0 339.065247 617.0 339.104248 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720436 PEPMASS=608.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) INCHIAUX=LFTYTUAZOPRMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720436 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720436 SCANS=114 60.04575 17.0 60.050129 10.0 60.052311 7.0 80.053627 7.0 84.045403 7.0 96.042297 10.0 96.043694 10.0 96.047836 14.0 97.025673 14.0 97.028442 10.0 97.032623 10.0 98.060158 10.0 98.06295 10.0 108.041077 7.0 108.045479 7.0 108.048424 7.0 109.029373 7.0 114.053337 7.0 126.050591 20.0 126.053757 31.0 126.05851 20.0 126.061684 10.0 127.035133 7.0 127.036728 7.0 127.038307 7.0 138.043304 10.0 138.053253 88.0 138.059891 48.0 138.063202 24.0 138.069839 10.0 144.060089 95.0 144.063477 92.0 144.066864 85.0 144.071945 41.0 144.078735 10.0 150.053024 7.0 150.054749 7.0 168.057419 20.0 168.061081 27.0 168.064743 24.0 168.070221 37.0 168.075714 14.0 186.073196 153.0 186.078964 112.0 186.082825 71.0 186.090515 17.0 186.096298 7.0 204.087463 300.0 204.09552 109.0 204.099564 48.0 204.105606 24.0 204.10965 10.0 404.995636 7.0 405.00415 10.0 405.009827 14.0 405.02121 7.0 608.06311 10.0 608.070068 10.0 608.077026 10.0 608.083984 14.0 608.090942 20.0 608.104858 10.0 608.108337 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720437 PEPMASS=346.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="GUANOSINE 3',5'-CYCLIC" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720437 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720437 SCANS=115 53.00412 4.0 53.016449 7.0 53.017479 7.0 55.030289 28.0 55.032379 31.0 55.034481 22.0 55.036572 12.0 55.039711 3.0 62.96719 3.0 64.98143 4.0 65.011017 3.0 65.01329 3.0 65.015572 5.0 65.018982 5.0 68.012177 3.0 68.013344 3.0 68.014503 3.0 68.022652 3.0 68.028473 3.0 68.02964 3.0 69.031128 7.0 69.034653 19.0 69.036987 18.0 69.041687 6.0 69.044029 3.0 69.048721 4.0 80.023323 18.0 80.025841 22.0 80.028374 23.0 80.034683 4.0 80.037209 3.0 80.96814 4.0 80.971947 10.0 80.974487 15.0 80.978302 10.0 80.982109 3.0 80.983383 3.0 82.039932 35.0 82.042488 32.0 82.051437 4.0 83.02356 5.0 83.026131 4.0 83.028702 3.0 93.007889 11.0 97.022881 3.0 97.027046 9.0 97.029839 11.0 97.033997 6.0 97.038177 3.0 97.039574 3.0 98.979317 9.0 98.983528 45.0 98.987747 34.0 98.994766 5.0 107.029549 11.0 107.032471 29.0 107.033928 29.0 107.038307 26.0 109.044113 13.0 109.051483 42.0 109.055893 20.0 109.06179 4.0 109.692192 3.0 109.701073 3.0 110.035469 322.0 110.048798 19.0 110.051758 10.0 122.983688 3.0 134.037476 17.0 134.040756 27.0 134.044022 53.0 134.057098 8.0 134.610107 17.0 134.613388 15.0 134.616653 9.0 134.619934 11.0 134.623215 5.0 134.680542 3.0 134.685455 3.0 134.690369 3.0 134.975586 3.0 134.977234 3.0 134.983795 6.0 134.990356 5.0 135.029709 1947.0 135.057602 3.0 135.05925 3.0 135.060883 3.0 135.711334 3.0 149.000046 3.0 151.57164 3.0 151.576843 21.0 151.580322 29.0 151.585541 45.0 151.595963 14.0 151.599442 4.0 151.602921 4.0 151.60466 4.0 151.608139 3.0 151.609863 3.0 151.613342 3.0 151.615082 3.0 151.623779 3.0 151.660278 7.0 151.663757 3.0 151.668976 5.0 151.672455 5.0 151.674194 5.0 151.915939 3.0 152.015137 6.0 152.056915 5064.0 152.089981 4.0 152.131775 4.0 152.157883 4.0 152.274582 4.0 152.298965 3.0 152.509827 3.0 152.548187 3.0 152.570862 3.0 152.584808 3.0 152.591782 3.0 152.623169 3.0 152.684219 4.0 152.705154 4.0 152.733063 4.0 152.748764 3.0 152.752243 4.0 152.762726 3.0 152.76796 3.0 152.870911 3.0 152.876144 3.0 152.8936 3.0 152.895355 3.0 152.937241 4.0 152.951218 4.0 152.961685 3.0 153.031525 3.0 153.035019 7.0 153.038513 7.0 153.042007 6.0 153.061218 4.0 153.071701 3.0 153.096146 3.0 153.146805 3.0 153.155548 3.0 153.200974 3.0 153.207962 3.0 153.223679 3.0 153.230667 3.0 153.249893 5.0 153.293579 3.0 153.302322 3.0 153.305817 3.0 153.354767 3.0 153.360016 3.0 153.408966 3.0 153.422943 3.0 153.44043 3.0 153.449173 4.0 153.627594 3.0 153.638092 3.0 153.711594 4.0 153.762344 3.0 153.827133 3.0 153.904175 3.0 153.912933 3.0 154.14769 3.0 154.216049 3.0 154.328278 3.0 155.574127 3.0 176.990097 3.0 194.998978 4.0 202.065735 5.0 202.069748 5.0 202.075775 3.0 202.077774 3.0 230.061432 4.0 344.957397 4.0 344.97052 5.0 344.981018 4.0 344.986267 3.0 345.975433 3.0 346.051605 657.0 346.083099 23.0 346.090973 8.0 346.096252 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720438 PEPMASS=385.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=S-(5'-ADENOSYL)-L-HOMOCYSTEINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=439155 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720438 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720438 SCANS=116 61.014431 20.0 61.016628 20.0 61.021042 20.0 84.797684 32.0 87.753029 20.0 87.754349 20.0 87.758324 32.0 88.013733 23.0 88.023003 1248.0 88.032272 160.0 88.036247 34.0 88.038887 23.0 88.041542 12.0 88.048157 12.0 92.022133 20.0 94.037216 31.0 94.045433 20.0 97.024277 31.0 97.028442 61.0 97.033997 31.0 99.042526 20.0 99.045326 31.0 102.040413 41.0 119.028702 61.0 119.031776 102.0 119.0364 153.0 119.042557 84.0 133.608002 20.0 133.612885 22.0 133.617783 21.0 133.621048 22.0 133.68959 21.0 133.702652 21.0 133.704285 21.0 134.027679 1878.0 134.047287 11.0 134.04892 11.0 134.055466 11.0 134.061996 11.0 134.153549 11.0 134.376007 12.0 134.526596 12.0 134.914917 11.0 135.070724 20.0 135.56665 22.0 135.634048 31.0 135.637329 20.0 135.643906 44.0 135.647202 22.0 135.717911 22.0 136.038788 23.0 136.042068 23.0 136.061829 3484.0 136.081589 86.0 136.091476 23.0 136.175476 12.0 136.267746 12.0 136.287506 12.0 136.576065 20.0 136.734482 12.0 136.987152 11.0 138.059891 20.0 139.565063 20.0 160.037476 20.0 232.059174 51.0 232.065613 41.0 232.069916 51.0 243.545746 21.0 249.893814 21.0 250.061203 216.0 250.065674 360.0 250.0746 402.0 250.083527 133.0 250.087997 112.0 250.096924 31.0 302.836792 21.0 344.006317 21.0 383.958221 21.0 384.824493 21.0 384.918671 21.0 384.990692 21.0 385.095947 21.0 385.104248 63.0 385.123657 561.0 385.129181 604.0 385.143036 244.0 385.159668 11.0 385.179047 11.0 385.530975 11.0 386.29361 11.0 387.615387 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720439 PEPMASS=133.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ORNITHINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CN INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720439 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720439 SCANS=117 50.021641 4.0 51.02301 4.0 51.024021 4.0 51.026031 5.0 51.028049 4.0 53.03701 5.0 53.041119 26.0 53.042149 26.0 53.044209 25.0 53.046261 12.0 54.03891 7.0 55.019821 4.0 55.021912 5.0 56.051819 6.0 56.052872 6.0 56.056042 5.0 65.928207 4.0 65.929352 4.0 67.843483 4.0 68.051773 135.0 68.061081 12.0 68.065742 6.0 69.851044 43.0 69.852219 43.0 69.855759 41.0 69.858124 27.0 69.861656 14.0 69.864021 8.0 69.868736 5.0 69.872276 4.0 69.891159 9.0 69.895882 9.0 69.898239 5.0 69.905319 4.0 70.03167 4.0 70.067123 4659.0 70.083656 25.0 70.086021 13.0 70.088387 14.0 70.090752 7.0 70.093109 9.0 70.096657 6.0 70.10257 4.0 70.268143 4.0 70.323761 5.0 70.329681 4.0 70.335602 5.0 70.34034 4.0 70.34626 4.0 70.348633 4.0 70.35099 4.0 70.358101 4.0 70.37468 6.0 70.393623 5.0 70.403099 5.0 70.413757 5.0 70.41613 4.0 70.418503 5.0 70.424423 4.0 70.432716 4.0 70.438637 5.0 70.44101 4.0 70.443367 6.0 70.451683 4.0 70.48011 4.0 70.4813 4.0 70.493149 4.0 70.497887 6.0 70.509743 6.0 70.520409 5.0 70.531082 6.0 70.53701 4.0 70.55835 5.0 70.576141 4.0 70.582069 4.0 70.585617 4.0 70.587997 4.0 70.593933 4.0 70.599861 6.0 70.61409 5.0 70.618843 4.0 70.622398 5.0 70.624771 6.0 70.630699 7.0 70.634262 6.0 70.636627 5.0 70.637817 5.0 70.65918 6.0 70.666298 8.0 70.672234 5.0 70.685287 4.0 70.690033 4.0 70.693604 4.0 70.694778 4.0 70.704277 5.0 70.743446 4.0 70.74939 4.0 70.767197 4.0 70.77433 4.0 70.81115 4.0 70.825401 7.0 70.928787 4.0 70.96328 4.0 70.983498 5.0 71.01442 4.0 71.045357 5.0 71.048927 13.0 71.051308 21.0 71.057251 9.0 71.3479 4.0 71.50061 4.0 71.933357 4.0 72.024391 4.0 72.936562 4.0 74.020767 4.0 74.023201 10.0 74.025627 11.0 74.028053 11.0 74.934464 4.0 77.038628 5.0 87.091766 4.0 91.927368 4.0 91.931427 5.0 97.078506 9.0 97.084084 6.0 98.057358 8.0 98.060158 10.0 98.06295 9.0 115.082314 49.0 115.086853 60.0 115.089882 48.0 115.098969 6.0 115.710114 7.0 115.71315 4.0 116.058113 6.0 116.070267 367.0 116.088516 7.0 133.087982 10.0 133.09613 51.0 133.09938 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720440 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENINE HYDROCHLORIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=NC=NC(=C2N1)N.Cl INCHI=InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H INCHIAUX=UQVDQSWZQXDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720440 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720440 SCANS=118 51.011921 27.0 51.013939 20.0 51.017971 24.0 51.01897 24.0 52.855202 10.0 53.013371 191.0 53.015419 231.0 53.018509 210.0 53.0257 21.0 53.02776 17.0 53.999489 10.0 54.000519 10.0 54.002602 10.0 54.863911 14.0 55.031342 771.0 55.0439 48.0 55.046001 18.0 55.05019 10.0 55.934559 10.0 64.005348 24.0 64.007607 24.0 64.012123 14.0 64.816528 34.0 64.819939 34.0 64.825623 10.0 64.826759 10.0 64.829033 10.0 64.83699 10.0 64.856323 15.0 64.880188 8.0 64.881317 8.0 64.891563 8.0 65.015572 3637.0 65.025818 177.0 65.031509 24.0 65.037201 8.0 65.044029 10.0 65.363197 10.0 65.467087 10.0 65.821663 10.0 66.023376 163.0 66.032547 27.0 66.827591 20.0 67.031998 1262.0 67.041237 105.0 67.044724 23.0 67.049339 12.0 68.036629 14.0 68.98188 10.0 72.938972 14.0 76.006287 58.0 76.008743 44.0 76.011208 14.0 76.786079 10.0 77.013847 449.0 77.016327 478.0 77.027481 18.0 82.037376 120.0 82.039932 188.0 82.048882 41.0 91.013351 14.0 91.017387 14.0 91.018738 14.0 91.739326 14.0 91.742027 41.0 91.744743 20.0 91.746094 20.0 91.750137 14.0 91.928719 11.0 92.024841 2718.0 92.041092 26.0 92.049217 8.0 93.749962 10.0 93.755432 24.0 94.039963 914.0 94.055023 19.0 94.060493 11.0 108.720039 10.0 109.051483 397.0 109.064743 21.0 109.067688 10.0 118.659363 14.0 118.665512 48.0 118.667053 48.0 118.671661 58.0 118.674744 20.0 118.680893 17.0 118.733177 21.0 118.737801 10.0 118.771637 10.0 118.777786 8.0 118.934769 8.0 118.967102 8.0 118.971733 8.0 119.034859 5223.0 119.048721 121.0 119.053337 41.0 119.543663 10.0 119.752113 10.0 120.375473 10.0 120.981812 10.0 121.062569 10.0 121.064117 10.0 121.530533 10.0 135.632401 44.0 135.640625 133.0 135.645554 75.0 135.653778 17.0 135.655426 17.0 135.657059 17.0 135.660355 14.0 135.70639 14.0 135.708038 14.0 135.712967 20.0 135.722839 14.0 135.726135 10.0 135.948242 8.0 135.971283 8.0 135.999268 8.0 136.004211 8.0 136.012436 8.0 136.014084 8.0 136.01738 8.0 136.061829 6247.0 136.272675 10.0 136.473801 10.0 136.529877 10.0 136.533173 14.0 136.544724 24.0 136.549667 10.0 136.552963 14.0 136.62886 14.0 136.637115 10.0 136.640411 10.0 136.648666 14.0 136.656921 10.0 136.666809 10.0 136.691574 10.0 136.726227 10.0 136.734482 10.0 136.741089 17.0 136.754288 10.0 136.757599 14.0 136.765854 10.0 136.779053 10.0 136.793915 10.0 136.825287 10.0 136.828598 10.0 136.874832 10.0 136.912811 10.0 136.935944 10.0 136.965683 10.0 136.968979 14.0 136.992111 10.0 137.000381 10.0 137.015244 10.0 137.020203 10.0 137.036728 14.0 137.040039 14.0 137.046646 17.0 137.107803 10.0 137.111099 10.0 137.11937 10.0 137.129288 10.0 137.180542 10.0 137.206985 14.0 137.264877 10.0 137.309525 10.0 137.387283 10.0 137.42038 14.0 137.431961 10.0 137.450165 10.0 137.451828 10.0 137.504791 10.0 137.50975 10.0 137.640564 10.0 137.83606 10.0 138.1362 10.0 138.139511 10.0 139.008606 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720441 PEPMASS=608.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720441 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720441 SCANS=119 97.032623 20.0 98.064346 20.0 126.055344 20.0 138.043304 20.0 138.046616 31.0 138.05159 102.0 138.056564 92.0 138.059891 123.0 138.063202 41.0 144.058395 20.0 144.066864 41.0 168.061081 82.0 168.064743 61.0 168.070221 41.0 186.069336 31.0 186.075119 82.0 186.082825 20.0 204.069305 20.0 204.073349 31.0 204.079391 82.0 204.08342 92.0 204.087463 92.0 204.093506 51.0 204.097549 20.0 204.103592 20.0 346.043701 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720442 PEPMASS=212.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PHOSPHOCREATINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN(CC(=O)O)C(=NP(=O)(O)O)N INCHI=InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) INCHIAUX=DRBBFCLWYRJSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720442 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720442 SCANS=120 61.97974 20.0 61.986401 20.0 62.96719 20.0 79.989227 20.0 79.991737 20.0 79.99427 20.0 80.971947 41.0 80.973221 41.0 80.975761 41.0 80.977028 41.0 80.979568 20.0 87.056198 41.0 90.051643 61.0 90.054329 102.0 90.057007 102.0 90.06102 31.0 105.964638 20.0 105.967537 41.0 105.974823 20.0 114.057861 20.0 114.063889 82.0 114.068413 133.0 114.072937 31.0 115.050507 20.0 122.989952 31.0 122.994652 51.0 123.000908 31.0 123.971916 31.0 123.975067 102.0 123.978218 112.0 123.981361 143.0 123.984497 71.0 123.98922 20.0 132.076965 20.0 167.02504 20.0 194.022446 20.0 194.026382 20.0 194.034256 41.0 195.00882 20.0 195.01474 41.0 195.018677 31.0 195.024597 20.0 212.030304 20.0 212.032364 20.0 212.040588 163.0 212.042648 163.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720443 PEPMASS=404.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYTIDINE 5'-DIPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720443 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720443 SCANS=121 112.042122 20.0 112.049591 143.0 112.052582 133.0 112.058563 41.0 404.02179 41.0 404.030304 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720444 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HISTAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)CCN INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720444 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720444 SCANS=122 50.014648 8.0 50.016651 5.0 50.020641 5.0 51.011921 5.0 51.026031 13.0 52.015968 5.0 52.018009 5.0 52.02005 8.0 52.022079 13.0 52.025139 10.0 52.027168 10.0 52.037361 5.0 53.873001 10.0 53.878189 5.0 53.940369 5.0 53.942451 5.0 53.950741 5.0 53.97044 5.0 54.036831 394.0 54.048248 24.0 54.051361 18.0 54.05344 8.0 54.05759 5.0 54.058632 5.0 54.060711 5.0 54.460011 5.0 55.044949 56.0 55.049141 20.0 55.05228 10.0 55.054379 5.0 55.057522 8.0 55.769989 5.0 55.879681 5.0 55.9314 8.0 55.935619 74.0 55.937729 79.0 55.939838 74.0 55.943008 28.0 55.945122 13.0 55.947231 15.0 55.950401 5.0 55.987358 5.0 56.050758 59.0 56.052872 71.0 56.057098 28.0 56.061329 5.0 56.063438 5.0 66.034851 5.0 66.039436 8.0 66.840279 8.0 67.042397 138.0 67.045868 163.0 67.053963 15.0 67.056267 10.0 67.058594 5.0 67.070137 5.0 67.842323 15.0 67.845802 15.0 67.848129 5.0 67.850449 5.0 67.85627 5.0 67.920227 5.0 68.037788 11.0 68.040123 8.0 68.041283 8.0 68.051773 917.0 68.063408 34.0 68.065742 23.0 68.068069 8.0 68.070396 11.0 68.076233 5.0 68.374718 5.0 68.466957 5.0 68.727692 5.0 68.98774 5.0 69.042862 5.0 69.046379 13.0 69.049896 13.0 69.053413 5.0 69.090958 5.0 69.581123 5.0 70.943062 5.0 78.030548 5.0 78.033043 18.0 78.035538 23.0 80.795479 5.0 80.801826 5.0 80.846237 5.0 80.853859 5.0 81.045639 390.0 81.054527 66.0 81.057083 29.0 81.059624 18.0 81.069794 5.0 81.795898 5.0 81.801003 5.0 81.803558 5.0 82.041206 5.0 82.053993 233.0 82.06678 10.0 82.073181 5.0 82.80761 5.0 82.810181 10.0 82.850014 5.0 83.011993 5.0 83.060867 328.0 83.822952 5.0 83.931549 5.0 93.048737 10.0 94.762772 10.0 94.764137 10.0 94.766891 23.0 94.771011 18.0 94.775139 10.0 94.779259 13.0 94.791634 5.0 94.819122 5.0 94.821869 5.0 94.825989 5.0 94.82737 5.0 94.885109 6.0 94.992393 8.0 95.00753 5.0 95.061203 2253.0 95.07634 21.0 95.080467 6.0 95.103867 6.0 95.380783 5.0 95.405602 5.0 95.442833 5.0 95.453873 5.0 95.470421 5.0 95.475937 5.0 95.492493 5.0 95.506287 5.0 95.515938 5.0 95.526978 5.0 95.536636 5.0 95.630493 5.0 95.655327 10.0 95.699516 8.0 95.717484 8.0 95.732674 5.0 95.743713 5.0 95.763046 5.0 95.822456 5.0 95.888802 5.0 95.95932 5.0 96.056137 5.0 96.063057 5.0 96.064438 5.0 96.069977 5.0 96.114258 5.0 96.146088 5.0 96.153023 5.0 96.229156 5.0 96.256859 5.0 96.338577 5.0 96.514633 5.0 96.56041 8.0 96.8172 5.0 111.743477 5.0 111.744957 5.0 111.803169 5.0 111.807648 5.0 112.049591 10.0 112.074997 5.0 112.086952 310.0 112.097412 42.0 112.101898 11.0 112.109383 5.0 113.192627 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720445 PEPMASS=134.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOXYL SULFATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720445 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720445 SCANS=123 51.026031 10.0 64.020027 10.0 77.037392 15.0 77.039871 10.0 77.042351 15.0 77.046066 15.0 79.051399 10.0 79.052658 10.0 79.056419 20.0 79.062698 15.0 80.053627 10.0 106.062027 15.0 106.066383 15.0 106.06929 10.0 134.053818 15.0 134.057098 20.0 134.060364 31.0 134.066895 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720446 PEPMASS=345.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THIAMINE MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-] INCHI=InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19) INCHIAUX=HZSAJDVWZRBGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720446 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720446 SCANS=124 54.031651 31.0 54.03476 61.0 54.039951 51.0 54.04203 20.0 54.04306 20.0 54.044102 20.0 54.045139 20.0 55.05542 20.0 55.062759 20.0 58.998051 31.0 65.039467 71.0 65.042892 82.0 68.050598 41.0 80.048576 41.0 80.051102 61.0 80.053627 62.0 80.059937 21.0 80.791672 21.0 80.804359 21.0 81.041832 239.0 81.046913 662.0 81.053268 109.0 81.055809 87.0 81.06089 33.0 81.090134 21.0 81.697617 11.0 85.004494 20.0 85.011002 31.0 85.012306 31.0 85.014908 20.0 97.010368 20.0 98.002853 31.0 98.007042 41.0 99.024261 71.0 99.028481 61.0 99.038307 20.0 121.69088 31.0 121.695549 31.0 121.700218 31.0 121.704903 35.0 121.708008 70.0 121.817047 46.0 122.071136 3837.0 122.080498 568.0 122.089859 39.0 122.131973 11.0 122.252129 11.0 122.273987 14.0 122.530113 11.0 122.750542 14.0 123.000908 20.0 123.767677 20.0 124.563606 21.0 125.64518 41.0 125.676826 21.0 125.7164 21.0 125.991951 42.0 126.029984 286.0 126.034737 745.0 126.04425 268.0 126.049004 64.0 126.053757 32.0 126.056931 21.0 126.106056 11.0 126.90947 20.0 144.049927 31.0 183.941895 21.0 188.046371 20.0 189.044632 20.0 189.054337 21.0 220.036835 21.0 223.315582 31.0 223.786255 21.0 223.999588 167.0 224.010162 485.0 224.014389 526.0 224.0186 465.0 224.037628 21.0 224.84761 11.0 225.559402 20.0 247.096634 20.0 247.112167 20.0 265.112457 21.0 285.028595 21.0 328.064423 21.0 332.966187 21.0 343.990631 21.0 345.043945 21.0 345.051819 62.0 345.059662 147.0 345.072784 517.0 345.078033 506.0 345.088531 315.0 345.098999 73.0 345.130463 20.0 345.135712 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720447 PEPMASS=392.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=S-HEXYL-GLUTATHIONE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=97536 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720447 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720447 SCANS=125 55.017719 41.0 55.019821 53.0 55.02087 53.0 55.021912 53.0 55.027149 20.0 55.054379 65.0 55.056469 82.0 55.058571 78.0 55.063801 18.0 56.051819 133.0 56.058159 39.0 56.064499 8.0 57.070999 157.0 57.073139 184.0 57.081669 16.0 57.083801 20.0 57.087002 8.0 57.98967 39.0 57.991821 41.0 57.998268 10.0 58.998051 846.0 59.01215 11.0 59.016491 10.0 59.026249 7.0 61.012218 82.0 61.021042 8.0 67.051651 8.0 67.056267 22.0 67.058594 18.0 67.060898 10.0 68.051773 10.0 69.067497 8.0 69.071007 22.0 70.030487 8.0 70.03167 8.0 70.032852 8.0 71.085823 8.0 71.088203 8.0 73.01133 106.0 73.013741 118.0 73.022186 10.0 74.004982 90.0 74.007408 133.0 74.018341 16.0 74.024406 61.0 74.032913 8.0 74.035347 8.0 75.015137 14.0 75.024918 10.0 75.026138 10.0 75.029808 20.0 76.022293 417.0 76.032143 42.0 76.034592 38.0 76.040749 100.0 76.049362 23.0 79.051399 18.0 79.053909 25.0 79.056419 20.0 81.069794 106.0 81.072327 98.0 81.07869 25.0 83.060867 82.0 83.067299 31.0 83.071159 10.0 83.080162 14.0 83.085312 94.0 83.096893 8.0 83.786774 20.0 83.791939 10.0 84.046692 1334.0 84.060928 16.0 84.063507 10.0 84.067398 7.0 84.071281 8.0 85.027924 14.0 85.099533 110.0 85.102127 170.0 85.109947 25.0 85.112556 29.0 86.025322 10.0 86.059372 12.0 86.061989 18.0 86.064613 8.0 86.065918 8.0 86.990356 657.0 86.999573 81.0 87.004837 24.0 87.010101 7.0 87.02459 56.0 87.036438 14.0 88.021683 198.0 88.0336 12.0 88.036247 12.0 88.038887 12.0 88.041542 14.0 90.038254 14.0 90.040932 10.0 96.045067 8.0 96.046463 8.0 99.055168 55.0 99.056572 55.0 100.106049 16.0 100.110283 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SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GUANOSINE 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H](C(=O)O)NC(=O)C INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=88064 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720449 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720449 SCANS=127 55.93668 10.0 55.945122 7.0 56.934582 7.0 62.98175 7.0 62.98399 31.0 62.986229 27.0 62.98959 10.0 71.929771 10.0 72.925713 7.0 72.93174 7.0 72.934151 10.0 72.936562 7.0 72.937767 7.0 72.940178 24.0 72.945 7.0 73.941849 14.0 86.056747 7.0 86.059372 10.0 86.060677 10.0 86.065918 7.0 86.068527 7.0 86.098663 7.0 88.015053 7.0 89.941833 7.0 90.054329 143.0 90.057007 136.0 90.062363 41.0 90.067719 17.0 90.9366 7.0 90.939293 7.0 90.975647 10.0 90.979683 7.0 90.983727 7.0 114.059357 7.0 132.065613 10.0 132.072098 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720450 PEPMASS=146.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-GUANIDINO-BUTANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)CN=C(N)N INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=500 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720450 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720450 SCANS=128 54.036831 5.0 54.039951 3.0 54.04306 3.0 55.028191 5.0 55.031342 12.0 55.033428 14.0 55.039711 3.0 55.884949 3.0 55.934559 8.0 55.93668 12.0 55.940899 8.0 55.946178 3.0 56.039131 3.0 56.051819 97.0 56.053928 107.0 56.060268 18.0 56.063438 9.0 56.066608 3.0 56.939899 3.0 56.942039 3.0 56.946301 6.0 58.063869 5.0 58.066021 7.0 58.069248 7.0 58.07032 7.0 58.074631 7.0 59.04686 6.0 59.051201 15.0 59.05336 14.0 59.87632 8.0 59.880692 3.0 59.928761 6.0 59.929859 6.0 59.93314 12.0 59.934231 12.0 59.938599 4.0 60.05888 392.0 60.06982 21.0 60.0742 3.0 60.076389 6.0 60.080761 4.0 60.93726 3.0 60.940571 8.0 60.943871 5.0 66.033699 17.0 66.034851 17.0 66.03714 17.0 66.041733 9.0 66.04747 3.0 68.050598 93.0 68.061081 9.0 68.063408 5.0 68.065742 3.0 68.823692 5.0 68.826027 5.0 68.828377 6.0 69.007683 5.0 69.010017 5.0 69.014709 4.0 69.03582 583.0 69.044029 63.0 69.048721 11.0 69.049896 11.0 69.052254 5.0 69.053413 5.0 71.928581 5.0 71.932167 6.0 72.05674 4.0 72.065117 3.0 72.083107 3.0 72.938972 17.0 72.942589 7.0 72.945 5.0 73.063202 10.0 73.066833 5.0 73.070442 5.0 82.048882 3.0 82.056549 4.0 82.060387 3.0 83.060867 117.0 83.063438 90.0 83.071159 11.0 83.07502 7.0 84.044113 5.0 84.051872 3.0 85.796349 16.0 85.798973 17.0 85.802887 7.0 85.805496 5.0 85.806808 5.0 85.813347 3.0 85.817268 3.0 86.031868 4.0 86.060677 1943.0 86.077713 20.0 86.080322 9.0 86.082939 8.0 86.088181 5.0 86.090813 4.0 86.093422 4.0 86.10128 3.0 86.322792 3.0 86.352959 3.0 86.419884 3.0 86.454002 4.0 86.536713 4.0 86.581367 3.0 86.685173 3.0 86.694366 3.0 86.724586 4.0 86.745644 3.0 86.760094 3.0 86.773247 4.0 86.775879 15.0 86.778503 13.0 86.783768 5.0 86.786392 8.0 86.790337 4.0 86.824539 3.0 86.827171 7.0 86.831123 4.0 86.837692 5.0 86.845581 3.0 86.85479 3.0 86.944267 3.0 87.033813 3.0 87.045662 1608.0 87.05883 23.0 87.064102 7.0 87.066727 6.0 87.074638 3.0 87.228828 3.0 87.28421 3.0 87.348846 3.0 87.400307 4.0 87.461021 3.0 87.488747 3.0 87.496674 4.0 87.504593 3.0 87.529694 4.0 87.532333 3.0 87.540253 3.0 87.586487 4.0 87.612907 3.0 87.689568 3.0 87.734512 3.0 87.759644 3.0 87.792702 3.0 87.805931 4.0 87.876053 3.0 87.910461 3.0 87.927673 3.0 87.980629 3.0 88.038887 3.0 88.269524 4.0 89.940491 3.0 100.086273 3.0 100.953873 3.0 100.956703 6.0 100.959534 4.0 100.962372 4.0 104.00766 4.0 104.055183 3.0 104.071007 264.0 104.082527 19.0 104.088303 3.0 110.711746 3.0 110.714706 4.0 110.720657 3.0 111.052147 204.0 111.05661 233.0 127.68512 4.0 128.081024 251.0 128.101791 4.0 128.668015 3.0 129.06543 85.0 129.070236 48.0 129.075058 15.0 129.079865 4.0 145.628204 3.0 145.631607 5.0 145.638428 26.0 145.643539 15.0 145.646942 11.0 145.653763 3.0 145.662277 3.0 145.711685 3.0 145.716797 5.0 145.720215 5.0 145.730438 3.0 145.733841 3.0 146.091934 1857.0 146.484634 4.0 146.493179 3.0 146.72905 3.0 146.759842 3.0 146.761551 3.0 146.764969 3.0 146.804306 3.0 146.82312 4.0 146.860748 4.0 146.871017 3.0 146.896683 3.0 146.918915 3.0 146.992508 3.0 147.004486 3.0 147.112335 3.0 147.389847 3.0 147.449829 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720451 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-MANNOSAMINE [M+H]+ PI=Andrew D. 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377.142639 8681.0 377.172791 39.0 377.501831 61.0 377.504578 61.0 377.773438 26.0 377.776184 26.0 377.784393 46.0 377.932587 22.0 377.951782 1046.0 377.976501 571.0 377.987457 376.0 378.113739 24.0 378.121948 77.0 378.165894 26.0 378.24823 26.0 378.270203 61.0 378.281189 31.0 378.314148 26.0 378.402008 21.0 378.426727 410.0 378.437714 41.0 378.451447 21.0 378.709625 26.0 378.877228 92.0 378.90744 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720453 PEPMASS=324.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CMP [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=6131 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720453 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720453 SCANS=131 52.018009 22.0 52.021061 31.0 52.025139 18.0 52.029209 9.0 52.03125 3.0 67.031998 52.0 67.034309 42.0 67.037781 9.0 67.040092 12.0 68.011009 22.0 68.014503 45.0 68.020317 15.0 69.03582 32.0 69.03817 21.0 69.039337 21.0 69.046379 148.0 69.049896 89.0 69.060463 3.0 69.065147 3.0 69.076881 3.0 71.023941 7.0 71.025131 7.0 71.027512 8.0 80.971947 5.0 80.974487 3.0 80.978302 3.0 80.980843 3.0 85.039642 3.0 94.029007 3.0 94.039963 222.0 94.042686 172.0 94.056381 3.0 94.728416 5.0 94.731163 3.0 94.735291 7.0 94.802628 3.0 94.912613 3.0 95.024048 525.0 95.043312 3.0 96.943642 6.0 97.028442 356.0 97.040962 16.0 98.982117 5.0 98.984932 14.0 98.987747 6.0 98.998978 3.0 111.704681 34.0 111.713631 14.0 111.718109 4.0 111.724083 4.0 111.728554 3.0 111.730042 3.0 111.759888 3.0 111.764374 5.0 111.768837 7.0 111.774811 8.0 111.782272 4.0 111.785263 3.0 112.012238 3.0 112.051086 5918.0 112.073502 14.0 112.079483 8.0 112.085457 7.0 112.088448 6.0 112.097412 4.0 112.101898 4.0 112.294777 4.0 112.323212 3.0 112.426468 5.0 112.430946 3.0 112.447433 3.0 112.457901 4.0 112.462387 3.0 112.483353 4.0 112.507309 4.0 112.535759 3.0 112.567207 4.0 112.591171 3.0 112.59417 3.0 112.598663 3.0 112.619637 3.0 112.639107 3.0 112.645103 4.0 112.657089 3.0 112.663094 3.0 112.685562 3.0 112.702049 4.0 112.71553 3.0 112.72303 3.0 112.735023 3.0 112.738007 5.0 112.741013 3.0 112.745506 4.0 112.751503 6.0 112.7575 3.0 112.778488 3.0 112.784477 3.0 112.806976 3.0 112.812973 4.0 112.863953 3.0 112.875954 3.0 112.898453 3.0 112.910454 3.0 112.914948 4.0 112.935951 3.0 112.946457 3.0 112.953957 3.0 112.977959 4.0 112.991463 3.0 112.99897 4.0 113.012466 4.0 113.025978 3.0 113.027481 3.0 113.037987 3.0 113.063507 3.0 113.078506 4.0 113.09803 4.0 113.114548 3.0 113.15358 3.0 113.189629 4.0 113.19413 4.0 113.251213 3.0 113.273743 3.0 113.314323 3.0 113.374428 3.0 113.398483 3.0 113.439072 4.0 113.529297 3.0 113.587967 3.0 113.657188 3.0 113.678253 3.0 113.694817 3.0 113.809227 3.0 136.042068 3.0 166.059525 5.0 213.018112 3.0 226.077011 3.0 226.081253 3.0 226.087616 3.0 324.037018 14.0 324.05481 132.0 324.080231 18.0 324.08786 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720454 PEPMASS=252.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5'-DEOXYADENOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=439182 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720454 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720454 SCANS=132 52.021061 5.0 53.016449 5.0 53.017479 5.0 53.03804 10.0 53.0401 16.0 53.043179 16.0 53.045231 11.0 53.047291 7.0 55.02087 5.0 55.021912 5.0 55.030289 51.0 55.032379 70.0 55.03553 31.0 57.030479 7.0 57.03368 30.0 57.03688 44.0 57.040081 16.0 57.04541 5.0 59.047939 11.0 59.051201 27.0 59.055531 13.0 59.058788 7.0 64.818802 5.0 65.014427 264.0 65.016708 212.0 65.024673 19.0 65.028091 6.0 67.030853 295.0 67.037781 57.0 67.044724 6.0 71.047737 17.0 71.05368 30.0 71.059631 7.0 73.029419 329.0 77.013847 41.0 77.02005 14.0 82.041206 63.0 87.043022 5.0 87.045662 10.0 91.736633 5.0 91.739326 5.0 91.740677 5.0 91.742027 5.0 91.744743 8.0 92.024841 631.0 92.041092 8.0 92.0438 7.0 93.749962 5.0 93.752701 9.0 94.039963 590.0 94.041328 590.0 99.04393 8.0 99.046738 8.0 109.050003 154.0 109.06179 20.0 117.045662 6.0 117.056351 39.0 118.667053 25.0 118.673203 16.0 118.677811 9.0 118.682426 5.0 118.685501 5.0 118.731644 5.0 118.739326 8.0 119.034859 3152.0 135.638977 185.0 135.658707 19.0 135.665283 12.0 135.668579 11.0 135.673508 7.0 135.70311 6.0 135.70639 14.0 135.711334 23.0 135.714615 19.0 135.719543 19.0 135.724487 12.0 135.727768 12.0 135.729416 12.0 135.735992 7.0 135.739288 5.0 135.740936 5.0 135.760666 5.0 135.971283 6.0 135.991043 5.0 136.007492 6.0 136.045364 10.0 136.060181 17106.0 136.088181 13.0 136.266098 5.0 136.271042 7.0 136.27597 14.0 136.280914 7.0 136.360031 5.0 136.371567 8.0 136.440826 9.0 136.444122 10.0 136.449066 6.0 136.45401 9.0 136.468857 6.0 136.472153 5.0 136.480392 7.0 136.488647 6.0 136.498535 6.0 136.50679 7.0 136.521622 6.0 136.526581 6.0 136.531525 8.0 136.546371 31.0 136.552963 14.0 136.55957 21.0 136.564514 14.0 136.56781 14.0 136.572769 9.0 136.574417 9.0 136.577713 5.0 136.587616 8.0 136.594208 7.0 136.614014 8.0 136.623917 8.0 136.627213 9.0 136.633804 10.0 136.642059 10.0 136.645355 12.0 136.65361 13.0 136.656921 10.0 136.660217 6.0 136.661865 6.0 136.665161 10.0 136.668472 7.0 136.67012 7.0 136.676712 8.0 136.680023 5.0 136.683319 6.0 136.686615 9.0 136.689926 9.0 136.69487 10.0 136.699829 5.0 136.706421 7.0 136.709732 6.0 136.71138 6.0 136.714676 10.0 136.719635 8.0 136.722931 6.0 136.72789 8.0 136.729538 8.0 136.732834 10.0 136.737793 9.0 136.742737 7.0 136.746048 7.0 136.755951 10.0 136.759247 10.0 136.762543 6.0 136.767502 8.0 136.772461 5.0 136.775757 9.0 136.780716 6.0 136.793915 5.0 136.798874 6.0 136.803818 5.0 136.808777 6.0 136.813736 6.0 136.817032 8.0 136.820328 10.0 136.826935 10.0 136.830246 14.0 136.833542 20.0 136.841797 12.0 136.845108 14.0 136.848404 5.0 136.853363 9.0 136.85997 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137.491547 7.0 137.496506 9.0 137.499817 6.0 137.513062 8.0 137.516373 7.0 137.534592 8.0 137.541214 7.0 137.547836 5.0 137.554459 7.0 137.55777 6.0 137.564392 7.0 137.577637 5.0 137.582596 7.0 137.58757 5.0 137.617371 5.0 137.623993 6.0 137.642212 8.0 137.645523 5.0 137.667053 6.0 137.680313 5.0 137.685287 6.0 137.701843 6.0 137.703506 6.0 137.706818 5.0 137.710129 5.0 137.716751 6.0 137.720062 7.0 137.7267 5.0 137.733322 5.0 137.74823 6.0 137.76149 6.0 137.773087 5.0 137.792969 6.0 137.802917 7.0 137.816162 5.0 137.821136 6.0 137.839371 6.0 137.849319 5.0 137.857605 5.0 137.880814 8.0 137.90567 6.0 137.947113 6.0 137.965363 6.0 137.968674 6.0 137.991882 5.0 138.003494 11.0 138.025055 5.0 138.066528 7.0 138.0914 5.0 138.099701 6.0 138.104675 5.0 138.10965 5.0 138.119598 5.0 138.126236 5.0 138.141174 5.0 138.144485 5.0 138.149475 5.0 138.184311 5.0 138.210861 5.0 138.212524 5.0 138.222488 6.0 138.244064 5.0 138.257339 5.0 138.277252 7.0 138.290543 5.0 138.305481 5.0 138.351974 5.0 138.368576 5.0 138.381851 8.0 138.734131 5.0 138.752426 5.0 138.933731 5.0 139.281708 5.0 162.074402 5.0 192.086548 11.0 192.092422 6.0 251.315094 8.0 251.321808 5.0 252.081024 5.0 252.107925 733.0 252.139297 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720455 PEPMASS=196.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GLUCOSAMINATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=73563 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720455 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720455 SCANS=133 51.026031 15.0 51.028049 15.0 53.006168 20.0 53.0401 61.0 53.043179 61.0 53.045231 46.0 53.047291 20.0 54.037868 36.0 55.018768 128.0 55.02087 174.0 55.0261 46.0 55.032379 15.0 55.935619 20.0 56.052872 168.0 56.061329 31.0 57.020889 15.0 57.023022 15.0 57.02729 31.0 57.029419 15.0 57.031551 41.0 57.03582 184.0 57.037941 199.0 57.04221 36.0 57.044338 31.0 57.047539 26.0 57.059269 20.0 57.061409 20.0 58.029449 158.0 58.032681 128.0 58.034828 82.0 58.03698 51.0 58.040211 26.0 58.066021 31.0 58.068169 41.0 58.0714 20.0 59.03709 31.0 59.039261 41.0 59.041431 15.0 59.05228 20.0 59.054451 20.0 59.863209 15.0 59.88287 11.0 59.883968 11.0 59.910191 11.0 59.917839 11.0 60.04575 873.0 60.047939 841.0 61.029869 350.0 61.037579 73.0 61.039791 21.0 61.04089 21.0 66.033699 15.0 66.038292 20.0 67.019287 15.0 68.051773 430.0 68.061081 16.0 68.062248 16.0 68.066902 16.0 68.995949 15.0 68.997124 15.0 69.034653 260.0 69.045197 21.0 69.047546 11.0 70.022217 26.0 70.028122 222.0 70.030487 227.0 70.03521 93.0 70.038757 26.0 70.041122 11.0 70.063568 15.0 70.065933 31.0 70.068298 20.0 70.071838 15.0 71.012039 51.0 71.01442 36.0 71.01918 20.0 71.050117 15.0 71.05368 15.0 71.825653 15.0 71.830437 11.0 71.898651 11.0 71.927383 11.0 72.045952 1374.0 72.060333 29.0 72.065117 18.0 73.028214 163.0 73.030617 163.0 73.033043 128.0 73.035454 92.0 73.037857 31.0 73.801102 15.0 73.881157 11.0 73.936989 11.0 73.952766 11.0 74.024406 678.0 74.034126 77.0 74.03656 33.0 74.040199 11.0 74.060852 22.0 74.066933 11.0 75.034698 15.0 76.040749 15.0 78.034286 46.0 78.035538 46.0 78.039284 26.0 80.04731 66.0 80.049843 77.0 80.057411 15.0 81.034203 15.0 81.040558 15.0 83.013268 20.0 84.037643 20.0 84.044113 184.0 84.053162 26.0 84.059631 15.0 85.020111 11.0 85.026619 407.0 85.029228 541.0 85.039642 48.0 85.042236 37.0 85.04615 16.0 85.051353 49.0 85.053963 82.0 85.057869 26.0 86.060677 225.0 86.069847 41.0 87.04171 31.0 87.044342 20.0 87.046967 41.0 87.048286 41.0 88.036247 15.0 88.037567 15.0 88.040222 51.0 88.04287 36.0 91.036247 20.0 91.03894 36.0 91.042976 15.0 94.026268 15.0 94.029007 31.0 95.013039 15.0 96.042297 242.0 96.045067 221.0 96.054764 41.0 97.022881 46.0 97.028442 138.0 97.032623 41.0 97.049301 15.0 98.061546 112.0 98.067146 31.0 99.008812 15.0 102.054657 46.0 102.058937 15.0 103.039597 20.0 103.041031 20.0 103.043892 15.0 104.029259 31.0 104.033577 51.0 104.036461 71.0 104.039337 20.0 106.028587 26.0 106.031487 15.0 112.037643 36.0 112.042122 51.0 113.02298 15.0 113.030487 11.0 113.700844 32.0 114.018661 11.0 114.05484 774.0 114.062378 174.0 114.068413 38.0 115.032341 51.0 115.03537 102.0 115.039909 138.0 115.045967 36.0 115.049004 26.0 116.06723 41.0 116.070267 26.0 116.074837 26.0 124.036377 46.0 124.044243 26.0 124.047394 15.0 125.020943 15.0 131.652252 16.0 131.655502 26.0 131.65712 26.0 131.661972 21.0 131.712189 11.0 131.731628 16.0 131.976395 11.0 132.023438 11.0 132.05101 17.0 132.063995 2091.0 132.080215 73.0 132.085083 29.0 132.899139 26.0 132.902405 20.0 132.905655 26.0 132.907288 26.0 132.98703 15.0 133.047272 350.0 133.050537 257.0 133.063553 20.0 133.908401 26.0 133.9133 20.0 142.047531 56.0 142.05426 26.0 142.057617 15.0 150.073761 621.0 150.084137 163.0 150.092789 16.0 160.051773 41.0 160.057129 117.0 160.060699 112.0 160.067841 56.0 177.907761 15.0 178.069733 230.0 178.073502 199.0 178.082916 26.0 178.084793 26.0 178.086685 26.0 181.233276 11.0 195.46051 20.0 195.468414 15.0 195.476303 26.0 195.492096 11.0 195.578949 11.0 195.584869 11.0 195.922607 11.0 196.062927 22.0 196.080719 1780.0 196.102463 28.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720456 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYLPUTRESCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N PUBMED=122356 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720456 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720456 SCANS=134 53.041119 41.0 53.53989 21.0 54.886921 21.0 55.05542 176.0 55.058571 240.0 55.06171 136.0 55.065899 31.0 55.068001 20.0 55.069038 20.0 55.625648 21.0 55.93668 197.0 55.941952 103.0 55.944069 52.0 55.950401 21.0 60.040279 20.0 60.04356 92.0 60.04575 153.0 60.04903 133.0 60.052311 61.0 60.06216 20.0 63.930828 20.0 70.067123 20.0 70.068298 20.0 71.862747 31.0 71.866333 20.0 71.867531 20.0 71.883087 21.0 71.901047 21.0 71.92379 31.0 71.928581 220.0 71.930969 312.0 71.936958 84.0 71.940552 21.0 71.942947 31.0 71.977669 21.0 72.012413 21.0 72.037567 11.0 72.045952 371.0 72.055542 11.0 72.057938 47.0 72.083107 2085.0 72.090286 238.0 72.095093 89.0 72.101082 13.0 72.230598 14.0 72.349419 13.0 72.545273 41.0 72.682404 20.0 72.716103 20.0 72.75824 31.0 72.77269 20.0 72.801598 21.0 72.832916 21.0 72.842552 21.0 72.930527 11.0 72.938972 517.0 72.949821 43.0 72.953438 11.0 72.957047 11.0 72.960678 11.0 72.961884 11.0 89.935143 20.0 89.93782 61.0 89.940491 133.0 89.943169 123.0 89.945847 61.0 89.951202 20.0 112.953957 20.0 112.958458 20.0 113.742989 31.0 113.771591 21.0 113.809227 21.0 114.092537 824.0 114.103088 32.0 114.107613 11.0 114.110626 11.0 114.118172 11.0 114.410912 11.0 114.758461 11.0 115.602333 20.0 131.115051 327.0 131.116669 327.0 131.119904 255.0 131.131226 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720457 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-GALACTOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=84265 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720457 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720457 SCANS=135 55.030289 20.0 56.050758 20.0 56.052872 20.0 60.04575 31.0 68.051773 41.0 68.054092 20.0 69.03817 20.0 72.043556 20.0 72.04715 20.0 80.049843 20.0 81.036743 20.0 81.038017 20.0 84.040222 31.0 84.042809 123.0 84.045403 112.0 84.049278 71.0 84.053162 31.0 84.054459 31.0 91.053757 20.0 96.038147 20.0 96.042297 71.0 96.046463 82.0 96.050613 20.0 97.033997 31.0 97.049301 20.0 98.026611 20.0 98.057358 20.0 98.060158 61.0 108.042549 20.0 126.053757 102.0 126.055344 102.0 138.048279 31.0 138.05159 61.0 138.054916 31.0 138.056564 31.0 138.061539 20.0 144.061783 71.0 144.066864 61.0 186.071259 31.0 204.075363 20.0 204.081406 41.0 204.087463 20.0 204.089478 20.0 204.097549 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720458 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-GLUTAMIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720458 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720458 SCANS=136 55.015629 4.0 55.022961 6.0 55.879681 4.0 55.882839 4.0 55.884949 8.0 55.896561 8.0 55.938789 6.0 56.052872 482.0 56.065559 17.0 56.068729 9.0 56.070839 6.0 56.072948 4.0 56.074009 4.0 56.077179 6.0 56.080349 4.0 56.090919 5.0 56.09304 4.0 56.428692 4.0 57.034752 12.0 57.037941 8.0 57.040081 4.0 57.041149 4.0 66.033699 8.0 66.03714 4.0 68.050598 4.0 68.051773 4.0 71.012039 4.0 71.01442 6.0 71.023941 4.0 72.941383 6.0 83.785477 16.0 83.789352 25.0 83.793228 20.0 83.798401 4.0 83.802277 4.0 83.803574 4.0 83.806152 4.0 83.811317 9.0 83.837173 4.0 83.847511 4.0 83.925087 4.0 83.960007 5.0 83.967773 5.0 84.045403 2549.0 84.064812 14.0 84.067398 4.0 84.079048 3.0 84.081642 10.0 84.084229 4.0 84.102348 4.0 84.270729 4.0 84.272034 4.0 84.295357 6.0 84.348503 4.0 84.375732 4.0 84.38092 4.0 84.402962 4.0 84.415932 4.0 84.422417 4.0 84.489883 4.0 84.491173 4.0 84.496368 4.0 84.522324 4.0 84.540489 4.0 84.559959 4.0 84.614487 4.0 84.617088 4.0 84.620979 4.0 84.684624 4.0 84.709312 6.0 84.721001 4.0 84.783379 4.0 84.791183 4.0 84.80938 4.0 84.819778 4.0 84.835381 4.0 84.843193 4.0 84.879593 4.0 84.897797 4.0 84.974564 4.0 85.024017 22.0 85.029228 67.0 85.037033 6.0 85.043549 4.0 85.078697 4.0 85.248047 4.0 85.358871 4.0 85.592491 4.0 85.63298 4.0 85.638206 4.0 85.818581 4.0 98.06295 4.0 101.738319 4.0 101.739738 4.0 101.745438 10.0 101.809517 6.0 102.038979 4.0 102.056091 341.0 102.067497 23.0 102.073196 4.0 102.076057 6.0 126.053757 10.0 126.05851 10.0 129.640213 6.0 129.643417 8.0 129.648239 12.0 129.653061 8.0 129.656281 8.0 129.673965 4.0 129.714157 4.0 129.715759 4.0 129.741486 4.0 129.850845 4.0 129.923248 4.0 129.992447 4.0 130.018204 4.0 130.032684 4.0 130.048782 1372.0 130.367722 4.0 130.509598 4.0 130.637039 4.0 130.769379 4.0 131.027786 6.0 131.034256 12.0 131.037476 4.0 131.043945 4.0 131.061722 6.0 131.161942 4.0 131.271896 4.0 131.276749 4.0 131.322037 4.0 131.882355 4.0 131.89209 4.0 132.529984 4.0 144.055008 10.0 144.060089 39.0 144.063477 55.0 147.59729 6.0 148.053833 118.0 148.057266 270.0 148.060699 237.0 148.074448 39.0 148.908737 4.0 172.04277 4.0 172.048325 18.0 172.057571 80.0 172.066833 41.0 172.070541 20.0 172.074234 6.0 190.059143 12.0 190.064987 39.0 190.068878 37.0 190.074722 18.0 190.080551 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720459 PEPMASS=165.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="2,4-DIHYDROXYPTERIDINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN=C2C(=N1)C(=O)NC(=O)N2 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=10250 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720459 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720459 SCANS=137 50.004669 10.0 50.00766 14.0 51.01091 145.0 51.01292 392.0 51.02301 21.0 51.025021 24.0 51.027039 10.0 51.86235 14.0 51.86438 10.0 51.866421 14.0 52.022079 1290.0 52.036339 24.0 52.040409 13.0 52.043461 21.0 52.05365 10.0 53.0144 34.0 53.016449 37.0 53.019539 24.0 54.002602 20.0 64.819939 21.0 64.822212 10.0 65.016708 1353.0 65.028091 27.0 65.03492 11.0 66.02108 10.0 66.022232 10.0 66.826431 10.0 66.831047 10.0 67.004257 11.0 67.008888 11.0 67.030853 1198.0 67.037781 206.0 67.043556 54.0 68.013344 48.0 68.015671 37.0 68.019173 24.0 68.027313 143.0 68.02964 85.0 68.031967 37.0 68.037788 10.0 68.799103 31.0 68.80378 31.0 68.806122 14.0 68.835403 8.0 68.930298 8.0 68.931473 8.0 69.011192 3944.0 69.025269 80.0 69.027611 14.0 69.029961 15.0 69.03582 19.0 69.040512 15.0 69.042862 15.0 69.490494 10.0 69.991508 48.0 69.995049 48.0 69.998596 37.0 77.00766 14.0 77.013847 126.0 77.016327 95.0 77.01757 95.0 77.023773 17.0 77.034912 10.0 78.014343 10.0 79.028809 48.0 79.032578 31.0 80.037209 10.0 92.019417 31.0 92.024841 143.0 92.032967 31.0 92.71949 20.0 92.723572 34.0 92.727654 48.0 92.731728 14.0 92.771156 10.0 92.933022 8.0 92.947998 8.0 92.965691 8.0 93.009247 4110.0 93.031029 9.0 93.036484 13.0 93.591476 10.0 93.747231 17.0 93.751343 17.0 94.031754 58.0 94.041328 1419.0 94.081032 9.0 95.018539 10.0 95.022667 51.0 95.025421 37.0 95.026787 37.0 104.016296 17.0 104.023499 109.0 104.026382 88.0 105.067047 10.0 111.014961 14.0 111.016449 14.0 111.019417 31.0 112.051086 10.0 112.054077 10.0 119.030243 41.0 119.033318 71.0 119.0364 102.0 119.04718 10.0 119.643997 17.0 119.647087 38.0 119.650177 24.0 119.653267 31.0 119.659439 14.0 119.708862 11.0 119.722763 10.0 119.898911 8.0 119.966927 8.0 120.000954 8.0 120.019508 3492.0 120.033417 82.0 120.038063 17.0 120.04425 8.0 120.423477 8.0 120.570686 10.0 120.744362 10.0 120.840561 10.0 121.011307 10.0 121.05014 17.0 121.189957 10.0 121.655067 10.0 121.659737 10.0 122.033707 536.0 122.036827 489.0 138.020081 20.0 138.026718 61.0 138.030029 54.0 138.03833 27.0 138.041641 10.0 147.016464 17.0 147.028458 126.0 147.031876 163.0 147.040436 24.0 147.043854 10.0 147.552704 27.0 147.556122 28.0 147.562988 10.0 148.014328 1952.0 148.034943 19.0 164.51326 10.0 164.516876 10.0 164.520493 31.0 164.524124 41.0 164.52774 41.0 164.533173 20.0 164.538605 17.0 164.544037 10.0 165.038757 3278.0 165.062332 11.0 165.548737 10.0 165.904938 10.0 166.019501 17.0 166.023132 20.0 166.028595 14.0 166.032227 17.0 166.429001 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720460 PEPMASS=349.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INOSINE 5'-MONOPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720460 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720460 SCANS=138 82.037376 20.0 97.025673 41.0 97.028442 102.0 97.033997 41.0 110.032509 31.0 110.035469 61.0 110.038429 31.0 119.028702 31.0 119.031776 41.0 119.033318 41.0 119.039482 61.0 136.618958 63.0 136.635468 21.0 136.937592 21.0 137.043335 1269.0 137.056564 153.0 137.064819 22.0 137.06813 11.0 137.311188 11.0 137.504791 11.0 138.390152 11.0 138.396805 11.0 139.801971 11.0 349.041168 20.0 349.049103 41.0 349.057007 20.0 349.062286 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720461 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-PANTOTHENIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720461 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720461 SCANS=139 53.0401 41.0 53.041119 41.0 53.043179 31.0 53.044209 31.0 54.036831 31.0 54.03891 20.0 54.04203 20.0 54.853451 31.0 55.017719 114.0 55.021912 261.0 55.027149 125.0 55.02924 84.0 55.05019 42.0 55.054379 278.0 55.057522 276.0 55.05962 221.0 55.063801 44.0 55.065899 41.0 55.077419 11.0 55.275612 11.0 55.459431 20.0 55.71096 21.0 55.849079 21.0 55.879681 21.0 56.010601 87.0 56.014832 554.0 56.018002 556.0 56.020111 446.0 56.023281 207.0 56.025391 65.0 56.028561 65.0 56.030682 11.0 56.032791 11.0 56.034901 11.0 56.050758 20.0 56.899429 31.0 57.03368 31.0 57.040081 21.0 57.043282 21.0 57.070999 479.0 57.075272 567.0 57.080601 142.0 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202.129959 44.0 202.143997 11.0 202.56369 11.0 202.845078 11.0 202.905396 11.0 203.378204 11.0 203.587631 11.0 219.427902 20.0 219.436264 31.0 219.442535 20.0 219.459274 21.0 219.549194 21.0 220.015884 22.0 220.051483 21.0 220.097565 33.0 220.116409 1918.0 220.120605 1572.0 220.13945 44.0 220.29657 11.0 220.361526 11.0 220.480988 11.0 220.516617 11.0 220.699036 11.0 220.736786 11.0 220.820679 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720462 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-AMINO-2-METHYL-PROPANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)(C(=O)O)N INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=6119 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720462 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720462 SCANS=140 57.063541 20.0 57.888672 31.0 57.89082 20.0 57.894039 61.0 57.896191 31.0 57.903709 47.0 57.911221 24.0 57.929489 48.0 58.068169 3828.0 58.081081 53.0 58.084309 26.0 58.08754 28.0 58.091839 13.0 58.30722 20.0 58.346039 20.0 58.357899 20.0 58.39888 20.0 58.405361 20.0 58.417221 20.0 58.421539 20.0 58.42802 20.0 58.446362 20.0 58.451759 20.0 58.453911 20.0 58.45715 20.0 58.46471 20.0 58.519772 20.0 58.634289 20.0 58.870171 20.0 58.873421 20.0 58.878841 20.0 58.900509 20.0 59.01107 21.0 59.016491 21.0 59.03059 21.0 59.03167 21.0 59.045769 65.0 59.05228 518.0 59.062038 76.0 59.06638 32.0 59.069641 11.0 59.077229 20.0 59.17601 20.0 59.470661 11.0 62.982868 20.0 62.985111 20.0 62.986229 20.0 69.032303 31.0 69.03582 20.0 69.03817 20.0 87.04039 41.0 87.044342 61.0 87.048286 31.0 87.053574 20.0 104.066704 41.0 104.071007 102.0 104.07534 20.0 104.078217 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720463 PEPMASS=174.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ANILINE-2-SULFONIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)N)S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720463 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720463 SCANS=141 50.013649 7.0 50.016651 31.0 50.02264 20.0 51.024021 7.0 51.026031 14.0 51.027039 14.0 51.02906 7.0 51.030071 7.0 52.021061 14.0 52.023102 7.0 52.02412 7.0 52.029209 7.0 52.030231 7.0 53.0401 48.0 53.043179 54.0 53.046261 20.0 53.050381 20.0 53.069908 7.0 54.035801 14.0 54.040989 7.0 54.04203 7.0 60.986858 7.0 62.014191 7.0 62.018639 10.0 63.01984 7.0 63.020969 7.0 63.023209 17.0 63.02433 17.0 63.025452 17.0 63.028809 10.0 63.032169 7.0 64.020027 10.0 64.025681 7.0 64.027939 14.0 64.032463 7.0 64.839256 7.0 64.841537 10.0 64.844948 17.0 64.847221 7.0 64.848358 7.0 64.850632 7.0 64.851768 7.0 65.0224 7.0 65.026947 14.0 65.040611 1559.0 65.056557 24.0 65.059967 20.0 65.560791 7.0 65.633957 7.0 65.828529 7.0 65.947693 7.0 66.029114 7.0 66.033699 58.0 66.034851 58.0 66.03714 65.0 66.041733 17.0 66.046318 27.0 66.049759 17.0 66.052063 10.0 66.055496 7.0 66.060089 7.0 67.044724 10.0 67.04818 7.0 72.938972 7.0 74.015907 14.0 74.018341 10.0 75.023689 14.0 76.029671 17.0 76.034592 14.0 77.042351 7.0 79.810043 10.0 80.048576 309.0 80.057411 70.0 80.063728 10.0 80.086472 4.0 90.030212 7.0 90.034233 7.0 90.036911 7.0 91.03894 10.0 91.041634 14.0 91.04567 7.0 91.04702 7.0 91.760963 7.0 91.765022 17.0 91.769081 24.0 91.77449 7.0 91.789368 7.0 91.936836 7.0 91.988281 7.0 92.049217 1518.0 92.065483 20.0 92.069527 7.0 92.07766 4.0 92.102051 4.0 92.495354 7.0 92.734444 7.0 93.029671 7.0 93.05146 14.0 93.052818 14.0 93.056908 24.0 93.059631 20.0 93.19722 7.0 93.210854 7.0 93.823792 7.0 101.722656 7.0 107.77713 7.0 108.039612 117.0 108.045479 270.0 108.054283 38.0 108.058693 7.0 155.526596 7.0 155.744965 7.0 156.007568 365.0 156.026978 24.0 156.034027 7.0 174.012909 17.0 174.018494 31.0 174.022217 20.0 174.02594 27.0 174.03154 10.0 174.035263 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720464 PEPMASS=180.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=S-CARBOXYMETHYL-L-CYSTEINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)SCC(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=193653 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720464 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720464 SCANS=142 55.015629 31.0 55.018768 133.0 55.021912 102.0 55.02401 123.0 55.030289 20.0 55.033428 20.0 56.979321 31.0 56.981461 31.0 56.98465 20.0 57.03688 41.0 57.039009 51.0 57.06673 21.0 57.817799 21.0 57.983219 21.0 57.98645 135.0 57.98967 240.0 57.991821 219.0 57.9972 42.0 58.00042 42.0 58.822529 32.0 58.829029 23.0 58.852852 22.0 58.964439 22.0 58.998051 1594.0 59.0089 71.0 59.013229 36.0 59.018661 40.0 59.03709 12.0 59.042519 12.0 60.00856 20.0 60.026058 20.0 60.827122 20.0 60.829319 20.0 60.974739 92.0 60.978039 82.0 60.980251 61.0 60.983551 20.0 60.986858 43.0 60.991268 45.0 61.013321 1842.0 61.022141 184.0 61.02766 35.0 61.205341 12.0 61.235161 13.0 62.986229 41.0 62.98959 92.0 62.991829 102.0 62.994068 153.0 62.99744 41.0 62.99968 20.0 63.00304 20.0 70.025757 20.0 70.028122 82.0 70.030487 102.0 70.034027 61.0 70.038757 20.0 70.991821 20.0 70.995392 61.0 71.001343 20.0 71.009666 31.0 71.01561 61.0 71.021561 31.0 73.0065 42.0 73.010117 209.0 73.012543 271.0 73.014954 198.0 73.018562 31.0 73.020973 43.0 73.029419 61.0 73.034248 20.0 73.035454 20.0 73.036659 20.0 73.03907 22.0 73.785339 21.0 73.802307 22.0 74.007408 1022.0 74.013481 281.0 74.020767 45.0 74.023201 11.0 74.028053 22.0 74.077873 11.0 74.988243 41.0 74.990677 51.0 74.994347 41.0 75.010239 20.0 75.015137 20.0 75.017578 31.0 83.013268 20.0 83.017128 20.0 84.974564 41.0 86.008301 21.0 86.723282 21.0 86.773247 21.0 86.985077 163.0 86.990356 574.0 86.998253 97.0 87.000893 54.0 87.004837 22.0 87.018013 11.0 87.04171 11.0 87.659157 22.0 87.760963 21.0 87.775513 21.0 88.023003 858.0 88.038887 67.0 88.04287 47.0 88.045517 20.0 88.057442 20.0 88.726341 20.0 88.730331 31.0 88.732986 61.0 88.735649 31.0 88.778214 23.0 88.792839 22.0 88.968513 23.0 89.005798 2166.0 89.019119 36.0 89.049751 12.0 89.180351 12.0 89.207024 12.0 89.529961 20.0 89.622147 20.0 89.925774 20.0 90.982384 71.0 90.98642 112.0 90.989113 41.0 90.990463 41.0 90.993149 31.0 92.996986 20.0 93.001083 20.0 93.002441 20.0 98.989151 61.0 98.993362 31.0 98.998978 41.0 101.009193 20.0 102.667374 31.0 102.670227 21.0 102.724586 21.0 102.985153 516.0 102.99231 118.0 102.995178 75.0 103.000908 11.0 103.056793 11.0 103.277603 11.0 104.741737 20.0 105.000504 184.0 105.017868 20.0 107.010567 31.0 107.013481 41.0 107.017868 61.0 107.025169 20.0 115.656967 21.0 115.661522 21.0 116.012489 233.0 116.017052 467.0 116.023132 158.0 116.027687 43.0 116.400543 11.0 116.635201 21.0 116.641296 21.0 116.662643 21.0 116.938782 21.0 117.001373 528.0 117.007477 204.0 117.018173 22.0 117.482857 11.0 120.007133 31.0 120.01487 20.0 120.022598 20.0 133.619415 21.0 133.642258 21.0 133.679794 31.0 134.008072 21.0 134.016235 85.0 134.019501 251.0 134.024414 650.0 134.029312 419.0 134.037476 126.0 134.063629 11.0 134.891953 21.0 135.003464 156.0 135.010025 395.0 135.026428 20.0 135.310364 11.0 135.364563 11.0 144.990082 31.0 144.996887 41.0 162.018692 133.0 162.025879 102.0 162.031265 83.0 162.036667 41.0 162.497009 20.0 162.50061 21.0 162.507797 21.0 162.590591 21.0 162.956207 21.0 163.006668 1302.0 163.021072 54.0 163.024689 44.0 163.462967 11.0 163.64711 11.0 163.708511 11.0 163.932556 11.0 166.864532 21.0 179.458862 21.0 179.47966 21.0 180.030426 464.0 180.045578 31.0 180.049362 31.0 180.053162 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720465 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HISTIDINOL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](CO)N INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720465 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720465 SCANS=143 51.02425 15.0 52.01825 92.0 52.020279 138.0 52.02232 163.0 52.025372 77.0 52.02639 77.0 52.03046 15.0 53.037251 51.0 53.041359 184.0 53.044449 123.0 53.047531 41.0 53.050621 31.0 53.87014 26.0 53.871181 26.0 53.873249 31.0 53.87532 31.0 53.881538 16.0 53.88879 12.0 54.037079 2180.0 54.046421 160.0 54.049541 75.0 54.05265 38.0 54.05888 23.0 54.074451 15.0 55.042061 66.0 55.044159 123.0 55.04834 92.0 55.050442 36.0 55.052528 20.0 55.05463 15.0 55.932701 46.0 55.935871 112.0 55.937981 117.0 55.941151 56.0 55.944321 26.0 55.95594 21.0 56.05101 236.0 56.053131 241.0 56.055241 174.0 56.059471 38.0 56.061581 21.0 56.063702 26.0 56.066872 15.0 56.943359 165.0 56.944431 165.0 56.94656 212.0 56.951889 52.0 56.95401 20.0 57.03714 20.0 59.865669 20.0 59.874409 11.0 59.883148 11.0 59.933411 11.0 60.047119 709.0 60.05806 55.0 60.062439 11.0 60.06353 11.0 66.03286 15.0 67.043869 97.0 67.050797 20.0 68.033447 15.0 68.036942 20.0 68.040443 43.0 68.052078 597.0 68.057899 125.0 68.060226 71.0 68.064888 27.0 69.044357 102.0 69.0467 102.0 69.049042 92.0 69.051392 71.0 69.056084 15.0 69.058434 15.0 70.066261 26.0 70.068619 26.0 72.932083 15.0 72.935692 15.0 72.936897 15.0 72.939323 20.0 72.940521 20.0 78.034653 31.0 80.050209 399.0 80.06411 16.0 80.79332 51.0 80.79586 66.0 80.798393 92.0 80.8022 56.0 80.804741 36.0 80.806007 36.0 80.808548 15.0 80.837738 15.0 80.842812 15.0 80.845352 34.0 80.847893 15.0 80.958359 14.0 81.005363 14.0 81.046021 8746.0 81.060013 61.0 81.062553 26.0 81.364037 15.0 81.403526 20.0 81.420082 15.0 81.441742 15.0 81.513092 15.0 81.518204 15.0 81.564087 15.0 81.58448 15.0 81.680138 15.0 81.72097 26.0 81.779694 15.0 81.883118 15.0 81.922722 15.0 82.014748 21.0 82.031357 11.0 82.036484 21.0 82.054382 700.0 82.067169 60.0 82.071007 11.0 82.072281 11.0 82.081238 12.0 82.805428 15.0 82.807999 20.0 83.027809 16.0 83.045807 11.0 83.047096 11.0 83.062538 1077.0 83.07412 57.0 83.076691 33.0 83.079269 11.0 92.03611 15.0 93.046463 20.0 94.767342 36.0 94.770088 36.0 94.772827 15.0 94.819572 15.0 94.838814 12.0 94.998352 12.0 95.061653 2551.0 95.072662 164.0 95.075417 44.0 95.078171 19.0 96.066277 15.0 96.070427 20.0 97.070633 26.0 97.074799 61.0 97.077583 71.0 97.078972 71.0 97.083153 31.0 97.088707 15.0 97.964203 20.0 97.968384 87.0 97.975372 31.0 100.930229 26.0 100.934486 15.0 100.938744 15.0 107.06073 320.0 107.068039 58.0 107.070953 32.0 107.073883 16.0 109.059357 15.0 109.063789 26.0 123.699188 26.0 123.702316 26.0 123.705467 20.0 123.710167 26.0 123.713318 21.0 123.729019 11.0 123.796547 11.0 123.810677 11.0 123.83268 11.0 124.018112 11.0 124.06842 11.0 124.087288 2053.0 124.680832 15.0 124.685562 15.0 124.704483 11.0 125.007332 11.0 125.01207 11.0 125.057854 21.0 125.060997 64.0 125.070473 619.0 125.084686 27.0 125.087837 26.0 141.952332 11.0 141.959061 11.0 142.078506 11.0 142.097015 1170.0 142.107101 228.0 142.110474 76.0 142.115524 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720466 PEPMASS=323.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DTMP [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=9700 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720466 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720466 SCANS=144 53.03828 61.0 53.043419 71.0 56.05418 21.0 56.056301 21.0 69.905647 21.0 81.029503 168.0 81.034576 413.0 81.038399 201.0 81.04348 63.0 81.046021 42.0 81.051109 21.0 110.022667 31.0 127.04689 20.0 127.048477 20.0 127.053253 51.0 127.05484 51.0 136.075668 20.0 207.077972 20.0 207.082031 31.0 207.086105 20.0 207.088135 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720467 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5-AMINOPENTANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN)CC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=138 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720467 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720467 SCANS=145 53.03828 20.0 53.041359 41.0 53.044449 31.0 53.045479 31.0 53.051651 14.0 54.892399 7.0 55.020069 14.0 55.026348 10.0 55.037868 14.0 55.05777 608.0 55.066151 58.0 55.070339 24.0 55.073479 16.0 55.081871 11.0 55.542759 7.0 55.883099 7.0 55.933762 14.0 55.936932 17.0 55.940102 17.0 55.944321 7.0 55.94643 7.0 55.9496 7.0 55.969669 7.0 56.04467 14.0 56.053131 435.0 56.06052 64.0 56.064751 18.0 56.066872 10.0 56.068981 7.0 56.072151 7.0 57.001961 7.0 57.032879 10.0 57.036079 27.0 57.039268 20.0 57.041401 7.0 57.938351 7.0 58.06414 24.0 58.066292 27.0 58.068439 27.0 58.071659 14.0 58.07597 7.0 58.077049 7.0 59.051472 194.0 59.055809 119.0 59.0634 14.0 59.065571 7.0 59.075329 14.0 59.081841 14.0 59.453522 7.0 71.930107 17.0 71.932503 17.0 71.937286 10.0 72.079842 41.0 72.082237 27.0 72.088226 17.0 72.091827 7.0 72.933281 7.0 72.935692 17.0 72.93811 37.0 72.940521 41.0 72.944138 14.0 72.95137 7.0 82.067169 20.0 82.069733 7.0 82.074837 7.0 82.801567 7.0 83.043243 17.0 83.047096 71.0 83.050957 126.0 83.058693 17.0 83.062538 7.0 83.066399 10.0 89.936897 14.0 89.939583 17.0 89.940918 17.0 89.944939 7.0 100.07122 37.0 100.074043 65.0 100.0811 41.0 100.086746 7.0 101.060753 211.0 101.065002 109.0 101.070686 31.0 101.074944 7.0 101.076363 7.0 118.07785 10.0 118.085518 51.0 118.088577 48.0 118.094719 20.0 118.099319 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720468 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NORLEUCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCC[C@@H](C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=21236 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720468 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720468 SCANS=146 51.028278 4.0 51.029289 4.0 51.0303 4.0 53.03828 8.0 53.04034 4.0 53.044449 8.0 55.020069 31.0 55.023209 33.0 55.02845 6.0 55.053581 16.0 55.056721 20.0 55.058819 27.0 55.059872 27.0 55.061958 18.0 55.065109 6.0 55.934818 4.0 55.937981 8.0 55.941151 6.0 56.04784 4.0 56.049961 10.0 56.053131 8.0 56.055241 4.0 56.056301 4.0 56.933769 4.0 56.93697 4.0 56.939098 4.0 57.020081 4.0 57.023281 10.0 57.02541 12.0 57.029678 4.0 57.03714 4.0 58.068439 4.0 60.989349 6.0 62.929401 4.0 62.931641 6.0 62.980919 8.0 62.983158 18.0 62.98428 18.0 62.986519 16.0 62.991001 6.0 62.99437 4.0 63.010052 4.0 67.055428 20.0 67.057739 14.0 67.062363 6.0 68.859154 4.0 68.860321 4.0 68.863831 8.0 68.900146 4.0 69.031448 4.0 69.039673 4.0 69.071327 394.0 69.083069 21.0 69.236847 4.0 69.557899 4.0 69.568497 4.0 69.615601 4.0 70.063904 4.0 70.068619 4.0 71.930107 6.0 72.04509 4.0 72.078644 4.0 72.083443 4.0 72.085838 4.0 72.928459 8.0 72.932083 4.0 72.934486 6.0 72.936897 14.0 72.940521 14.0 73.026154 8.0 73.029762 8.0 73.032173 16.0 73.035797 4.0 73.064751 4.0 73.06958 4.0 73.631767 4.0 73.936119 6.0 73.939774 6.0 73.942192 10.0 73.944618 8.0 74.032043 4.0 77.038986 4.0 85.834679 25.0 85.837303 6.0 85.839897 8.0 85.842522 6.0 85.846451 4.0 85.851677 4.0 85.854286 4.0 85.860832 4.0 85.880463 4.0 85.883072 4.0 85.887001 6.0 85.944572 4.0 86.008713 4.0 86.05323 4.0 86.082039 4.0 86.097763 1893.0 86.110863 23.0 86.113472 14.0 86.122643 5.0 86.129204 6.0 86.13575 6.0 86.415031 4.0 86.455719 4.0 86.521362 4.0 86.555496 4.0 86.56076 4.0 86.568626 4.0 86.571274 4.0 86.576523 4.0 86.583076 4.0 86.588341 4.0 86.604103 4.0 86.629066 4.0 86.631691 4.0 86.63958 4.0 86.652718 6.0 86.673737 6.0 86.677689 4.0 86.681633 4.0 86.68557 4.0 86.703972 4.0 86.715813 4.0 86.772339 4.0 86.790749 4.0 86.799957 4.0 86.844681 4.0 86.849937 4.0 86.853889 4.0 86.874939 4.0 86.913101 6.0 86.930206 4.0 86.990761 4.0 87.063187 4.0 87.079002 4.0 87.093491 4.0 87.100067 4.0 87.13961 6.0 87.285942 4.0 87.544632 4.0 87.913521 4.0 87.917503 4.0 88.002228 4.0 88.015472 4.0 88.01812 6.0 88.680229 4.0 89.940918 6.0 90.902039 4.0 90.904716 6.0 90.907417 6.0 90.908768 6.0 90.977417 6.0 90.980118 4.0 90.98954 4.0 132.093826 16.0 132.100327 74.0 132.114929 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720469 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=60961 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720469 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720469 SCANS=147 53.014641 17.0 53.017719 20.0 55.020069 363.0 55.027401 99.0 55.03054 127.0 55.03368 116.0 55.037868 53.0 57.035011 406.0 57.03714 388.0 57.047798 29.0 59.051472 61.0 59.053631 44.0 59.055809 41.0 59.059059 17.0 61.027939 85.0 61.03125 116.0 61.033451 99.0 61.03566 48.0 61.037861 27.0 65.014732 417.0 65.024979 43.0 66.830208 20.0 67.029999 684.0 69.03614 281.0 69.044357 21.0 69.0467 21.0 71.015953 387.0 71.023079 32.0 71.026649 18.0 73.030968 208.0 73.033379 143.0 73.039413 17.0 77.012978 106.0 77.017929 61.0 77.020409 27.0 77.022888 24.0 77.02536 17.0 82.040314 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137.244034 27.0 137.260574 17.0 137.267197 24.0 137.273804 20.0 137.277115 24.0 137.280426 24.0 137.288696 17.0 137.292007 20.0 137.298615 27.0 137.301926 20.0 137.305237 20.0 137.315155 17.0 137.323425 27.0 137.328384 27.0 137.33667 20.0 137.339966 20.0 137.35321 17.0 137.354858 17.0 137.35817 17.0 137.359818 17.0 137.363129 17.0 137.369751 17.0 137.371399 17.0 137.378021 24.0 137.384644 31.0 137.387955 17.0 137.391266 20.0 137.40947 20.0 137.424362 31.0 137.427673 24.0 137.432632 17.0 137.435944 17.0 137.454147 17.0 137.457458 17.0 137.475662 24.0 137.503799 24.0 137.523666 17.0 137.530289 17.0 137.535248 17.0 137.538559 17.0 137.555115 24.0 137.558426 27.0 137.568359 20.0 137.583267 27.0 137.588242 17.0 137.591553 27.0 137.627975 17.0 137.639572 17.0 137.671036 27.0 137.679321 27.0 137.682632 17.0 137.704163 17.0 137.7108 17.0 137.712448 17.0 137.722397 20.0 137.730682 17.0 137.748901 20.0 137.752213 17.0 137.762161 17.0 137.777069 27.0 137.785355 17.0 137.849991 17.0 137.866562 17.0 137.86821 17.0 137.874847 17.0 137.904678 20.0 137.912979 24.0 137.917953 17.0 137.931213 20.0 137.932861 20.0 137.939499 17.0 137.962708 17.0 138.002502 17.0 138.004166 17.0 138.029037 20.0 138.073822 24.0 138.078796 17.0 138.143509 17.0 138.161758 17.0 138.163406 17.0 138.180008 17.0 138.198257 17.0 138.199921 17.0 138.241409 17.0 138.301163 20.0 138.488831 17.0 138.621765 20.0 138.683258 17.0 138.748108 20.0 139.645798 17.0 139.99968 17.0 148.056274 34.0 148.061417 34.0 148.066574 20.0 148.068298 20.0 178.068726 44.0 178.072495 37.0 267.257996 20.0 267.264923 24.0 267.274139 24.0 267.281067 17.0 268.100983 2590.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720470 PEPMASS=221.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O INCHI=InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 INCHIAUX=MCGXOCXFFNKASF-FMDGEEDCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720470 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720470 SCANS=148 70.068619 20.0 84.045792 20.0 84.049667 20.0 96.044144 20.0 97.024727 20.0 109.026939 20.0 126.04644 20.0 126.060707 51.0 130.994492 20.0 138.04895 20.0 138.052261 92.0 138.057236 31.0 144.062485 31.0 144.064178 31.0 168.063736 20.0 203.1035 20.0 221.123947 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720471 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-IMIDAZOLEACETIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)CC(=O)O INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720471 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720471 SCANS=149 51.01215 20.0 51.86462 31.0 51.86665 21.0 52.016209 31.0 52.01926 167.0 52.02232 239.0 52.031479 42.0 52.034538 20.0 53.86911 31.0 53.873249 41.0 53.87429 41.0 53.87532 41.0 53.876362 41.0 53.908489 20.0 53.929211 25.0 53.94062 26.0 54.036049 3205.0 54.03812 3612.0 54.049541 144.0 54.051609 45.0 54.055759 45.0 54.057838 26.0 54.064072 20.0 54.16584 14.0 54.38319 20.0 54.394642 20.0 54.840111 20.0 54.884029 20.0 55.041012 102.0 55.042061 102.0 55.0452 153.0 55.050442 51.0 55.052528 31.0 55.05463 20.0 55.703838 20.0 56.059471 20.0 57.934052 20.0 57.937271 41.0 57.939419 31.0 57.940498 31.0 68.033447 21.0 80.792053 72.0 80.79586 114.0 80.798393 114.0 80.800926 114.0 80.806007 51.0 80.808548 31.0 80.811089 31.0 80.812363 31.0 80.841553 31.0 80.844093 31.0 80.845352 31.0 80.847893 20.0 80.849159 20.0 80.858047 20.0 80.903748 27.0 80.939308 29.0 80.999008 29.0 81.046021 11409.0 81.065086 19.0 81.068901 61.0 81.140091 19.0 81.210037 20.0 81.212593 20.0 81.287666 20.0 81.329674 20.0 81.360229 20.0 81.378052 20.0 81.379333 20.0 81.432823 20.0 81.434097 20.0 81.446831 31.0 81.454483 20.0 81.458298 20.0 81.477409 41.0 81.483788 31.0 81.490158 20.0 81.495247 20.0 81.506721 31.0 81.510536 20.0 81.511818 20.0 81.513092 20.0 81.522018 20.0 81.552612 20.0 81.562813 20.0 81.567909 20.0 81.575562 20.0 81.583214 20.0 81.603607 20.0 81.608711 31.0 81.617638 20.0 81.624023 20.0 81.638046 20.0 81.63932 20.0 81.646973 20.0 81.652077 20.0 81.657181 20.0 81.681419 20.0 81.690353 20.0 81.708214 20.0 81.709488 20.0 81.72097 20.0 81.727364 20.0 81.741386 20.0 81.76564 20.0 81.779694 20.0 81.783524 20.0 81.801392 20.0 81.848633 20.0 81.90995 20.0 81.918892 20.0 81.950844 20.0 81.96106 20.0 81.962341 20.0 82.012192 20.0 82.023697 21.0 82.032654 21.0 82.036484 21.0 82.041603 21.0 82.04287 21.0 82.046707 75.0 82.054382 463.0 82.083794 11.0 82.085083 11.0 82.100433 11.0 82.115768 20.0 82.2015 20.0 82.234779 20.0 82.296242 20.0 82.329536 20.0 82.343628 20.0 82.356438 41.0 82.401283 20.0 82.402573 20.0 82.553841 20.0 82.591042 20.0 82.666763 20.0 82.677017 20.0 82.712967 20.0 82.793869 20.0 82.897942 20.0 83.023949 20.0 83.094711 20.0 83.211853 20.0 83.566353 20.0 83.584419 20.0 83.741943 20.0 84.418922 20.0 109.028412 20.0 109.031357 20.0 109.040199 214.0 109.043152 174.0 126.663712 21.0 126.666893 21.0 126.972107 21.0 127.035751 32.0 127.050072 869.0 127.061211 73.0 127.064392 53.0 127.080307 11.0 127.728813 11.0 127.747963 11.0 128.506958 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720472 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="3',5'-CYCLIC AMP" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=6076 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720472 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720472 SCANS=150 53.00333 17.0 53.00539 24.0 55.01902 24.0 55.02216 20.0 55.025299 24.0 55.029499 27.0 55.03159 37.0 55.03368 34.0 55.035782 27.0 55.03997 20.0 57.035011 51.0 57.03714 48.0 57.039268 31.0 57.042469 20.0 62.96188 20.0 62.964119 34.0 62.96524 34.0 62.96748 34.0 62.969719 20.0 64.980591 31.0 64.985138 17.0 65.010178 24.0 65.015869 116.0 65.01815 102.0 67.024223 17.0 67.029999 213.0 69.034973 364.0 69.043182 56.0 69.0467 25.0 69.047867 25.0 71.012367 17.0 71.015953 17.0 77.011726 27.0 77.014214 20.0 77.016693 27.0 77.017929 27.0 80.974869 440.0 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195.001907 20.0 195.007812 37.0 198.015717 17.0 198.019684 17.0 202.070755 27.0 202.074768 24.0 204.080399 168.0 204.086456 274.0 204.092499 277.0 204.098557 89.0 214.065048 136.0 214.069168 228.0 214.077438 167.0 214.087769 34.0 216.023361 24.0 216.027512 34.0 216.033722 20.0 232.064621 48.0 232.079681 395.0 232.083969 430.0 250.084778 95.0 250.087006 95.0 250.093704 177.0 250.104874 65.0 312.048279 1077.0 312.075714 65.0 312.080688 18.0 329.002563 24.0 329.010223 89.0 329.01535 65.0 329.020477 68.0 329.025604 82.0 329.033295 92.0 329.051208 27.0 329.069122 17.0 329.174133 17.0 329.181824 27.0 329.192047 20.0 329.199738 27.0 329.976288 15.0 330.05835 5590.0 330.807617 20.0 330.812775 24.0 330.817902 17.0 330.823029 17.0 331.282806 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720473 PEPMASS=181.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=L-METHIONINE 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Patterson DATACOLLECTOR=Philip Smith SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=89034 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720473 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720473 SCANS=151 54.036049 31.0 54.03812 71.0 54.040199 41.0 54.041229 41.0 54.053692 20.0 55.883099 92.0 55.886261 41.0 55.887321 41.0 55.889431 20.0 55.891541 20.0 55.91898 20.0 55.937981 20.0 56.01403 41.0 56.0172 20.0 56.02142 28.0 56.053131 7140.0 56.063702 193.0 56.068981 35.0 56.072151 45.0 56.210709 18.0 56.248821 20.0 56.348381 20.0 56.357922 31.0 56.37064 20.0 56.375938 31.0 56.445919 20.0 56.453339 20.0 56.477741 20.0 56.48304 20.0 56.48941 20.0 56.538231 31.0 56.542469 20.0 56.55521 20.0 56.618919 31.0 56.635921 20.0 56.74752 20.0 56.95401 20.0 57.024349 82.0 57.02755 51.0 57.031811 20.0 57.03714 51.0 57.073391 20.0 57.184361 20.0 58.06414 20.0 58.06736 51.0 58.070591 71.0 58.07489 41.0 58.080269 20.0 61.014709 20.0 61.480919 21.0 62.802921 52.0 62.832008 21.0 62.99437 579.0 63.002209 32.0 63.004452 44.0 63.011169 22.0 63.013409 34.0 63.016769 44.0 63.983059 31.0 63.98645 31.0 63.987579 31.0 63.990959 20.0 63.993221 20.0 64.0 20.0 64.002258 20.0 64.994247 41.0 64.996521 61.0 64.997658 61.0 65.001083 31.0 65.009041 20.0 72.04509 71.0 72.046288 71.0 72.049881 61.0 73.7966 31.0 73.80024 20.0 73.832977 23.0 73.837837 20.0 73.848747 22.0 73.876663 23.0 74.012611 13.0 74.027191 2465.0 74.038116 74.0 74.04055 50.0 74.04541 38.0 74.061203 946.0 74.072144 96.0 74.137756 14.0 74.238678 18.0 74.460213 20.0 74.489449 20.0 74.561348 31.0 74.824867 20.0 74.923813 20.0 74.950699 20.0 75.026489 20.0 75.028931 20.0 75.033821 51.0 75.035049 51.0 75.03627 51.0 75.03994 31.0 79.773849 53.0 79.790253 21.0 80.018639 712.0 80.024963 176.0 80.027481 88.0 80.033791 11.0 80.184151 11.0 80.85424 11.0 81.459572 11.0 82.031357 20.0 82.612846 21.0 83.837563 22.0 83.83886 22.0 84.047089 1105.0 84.057442 112.0 84.061333 22.0 84.066513 11.0 84.071678 21.0 84.820183 21.0 85.017906 21.0 85.024422 52.0 85.029617 281.0 85.03093 281.0 85.038742 32.0 85.042641 31.0 86.007401 20.0 88.039307 20.0 88.041962 20.0 91.021858 82.0 91.024551 51.0 94.033546 20.0 100.034508 41.0 100.040154 71.0 100.042976 41.0 100.045799 20.0 100.047211 20.0 100.048622 20.0 101.7388 20.0 101.741653 31.0 101.743073 31.0 101.747337 20.0 101.753036 20.0 101.780098 23.0 101.896912 23.0 102.056572 2638.0 102.067993 63.0 102.349136 12.0 102.373413 12.0 102.493423 13.0 102.542023 20.0 118.027229 20.0 118.030296 51.0 118.03643 31.0 120.010803 20.0 163.05072 112.0 163.054321 174.0 163.059723 92.0 164.034592 41.0 164.038208 51.0 164.041824 20.0 164.043625 20.0 164.052673 31.0 173.303146 21.0 179.397339 21.0 180.507034 21.0 180.512726 21.0 180.516525 21.0 181.047974 31.0 181.065079 772.0 181.068863 445.0 181.072662 202.0 181.082169 32.0 181.084061 32.0 181.089767 11.0 181.983704 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720474 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CIS-4-HYDROXY-D-PROLINE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720475 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720475 SCANS=153 53.042389 15.0 55.05777 229.0 55.060909 166.0 55.06406 68.0 55.070339 15.0 56.049961 71.0 56.052071 107.0 56.053131 107.0 56.056301 41.0 56.059471 31.0 57.071259 15.0 57.07233 15.0 57.073391 15.0 57.892151 20.0 57.924381 11.0 57.927601 11.0 58.02972 11.0 58.044769 11.0 58.066292 798.0 58.068439 950.0 67.051964 15.0 67.054283 15.0 67.056587 20.0 70.066261 153.0 70.069801 112.0 70.072166 82.0 70.078072 15.0 71.827187 15.0 71.83197 11.0 71.860687 16.0 71.864273 11.0 72.04509 958.0 72.06546 12.0 72.066658 12.0 72.070259 37.0 72.081039 445.0 72.083443 497.0 72.09063 91.0 72.094223 39.0 72.099022 20.0 75.092529 15.0 82.067169 36.0 83.822052 51.0 83.825943 61.0 83.828506 36.0 83.833687 20.0 83.878929 23.0 83.906082 13.0 83.926773 13.0 84.082031 5174.0 84.100159 29.0 84.559059 15.0 97.090103 15.0 98.094177 41.0 98.095573 41.0 98.098373 41.0 98.102562 20.0 99.086563 31.0 99.089363 56.0 99.094994 46.0 99.097794 26.0 99.762192 15.0 99.766434 41.0 99.769241 41.0 99.773483 36.0 99.828484 15.0 99.932877 12.0 99.997803 12.0 100.076874 4174.0 100.093811 29.0 100.112167 13.0 110.098198 20.0 111.763412 26.0 111.769379 51.0 111.773857 20.0 111.921661 12.0 112.039673 23.0 112.111397 3770.0 112.120369 485.0 112.59771 15.0 127.124863 15.0 128.734299 20.0 128.737503 26.0 128.740707 26.0 128.743912 26.0 128.747116 20.0 128.75351 26.0 128.780746 11.0 128.830414 11.0 128.881699 11.0 129.061249 11.0 129.06926 11.0 129.138229 2593.0 129.157486 46.0 129.16069 12.0 129.87883 15.0 153.138824 20.0 170.611603 26.0 170.617142 20.0 170.622665 42.0 170.724106 11.0 171.002731 11.0 171.017502 11.0 171.091354 11.0 171.102432 11.0 171.120895 11.0 171.150452 2570.0 171.168915 29.0 171.174454 11.0 227.206604 20.0 227.212982 77.0 227.219376 163.0 227.223633 163.0 227.230011 77.0 227.234268 51.0 227.238525 26.0 227.244904 15.0 228.203522 15.0 244.462067 20.0 244.466492 26.0 244.470901 20.0 244.477524 15.0 244.481934 15.0 244.488556 15.0 244.618805 21.0 245.087097 16.0 245.118042 11.0 245.124664 11.0 245.213089 28.0 245.232971 1848.0 245.255081 61.0 245.259506 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720476 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-METHYLHISTAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC=C1CCN INCHI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 INCHIAUX=CPAGZVLINCPJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720476 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720476 SCANS=154 50.016869 6.0 50.019871 6.0 51.01416 7.0 51.023239 8.0 51.027271 11.0 52.016209 10.0 52.020279 44.0 52.02232 52.0 52.03046 9.0 52.032501 7.0 53.02697 6.0 53.02903 7.0 53.031078 9.0 53.034168 5.0 53.042389 20.0 53.044449 14.0 53.047531 6.0 53.87429 15.0 53.879471 6.0 54.037079 1294.0 54.051609 25.0 54.054729 12.0 54.05991 9.0 54.066139 5.0 55.036819 10.0 55.0452 296.0 55.055679 47.0 55.05777 35.0 55.059872 23.0 55.061958 18.0 55.065109 8.0 55.074532 5.0 55.886261 5.0 55.935871 9.0 55.937981 9.0 55.940102 5.0 56.053131 436.0 56.064751 18.0 56.067921 6.0 56.070042 6.0 56.076382 5.0 56.077438 5.0 56.967861 6.0 57.056332 5.0 57.0606 9.0 65.039772 27.0 65.042053 18.0 65.045471 10.0 66.030563 6.0 66.035156 25.0 66.038597 17.0 66.042038 10.0 66.840591 6.0 67.031158 5.0 67.043869 291.0 67.054283 21.0 67.056587 12.0 67.058899 5.0 67.841461 11.0 67.842628 11.0 67.846123 17.0 67.854263 5.0 67.935677 5.0 68.034607 5.0 68.036942 6.0 68.040443 18.0 68.041603 18.0 68.050919 2058.0 68.071877 10.0 68.075371 9.0 68.077713 5.0 68.080032 7.0 69.045517 23.0 69.047867 19.0 69.052567 8.0 69.058434 32.0 69.060783 23.0 69.066643 7.0 70.067436 138.0 70.075706 13.0 70.080437 6.0 78.035896 76.0 78.043388 14.0 78.045883 5.0 78.047127 5.0 79.030434 20.0 79.035454 7.0 79.039223 5.0 80.037582 16.0 80.040108 18.0 80.0439 14.0 80.050209 88.0 80.797127 13.0 80.8022 5.0 81.046021 1108.0 81.058731 51.0 81.065086 12.0 81.070168 5.0 81.812881 5.0 82.047989 7.0 82.051826 43.0 82.054382 51.0 82.056938 40.0 82.065887 99.0 82.078682 8.0 83.057404 5.0 83.061256 7.0 84.952843 5.0 84.956749 37.0 84.960648 69.0 84.967163 17.0 84.972359 5.0 92.048302 7.0 93.043732 30.0 93.046463 27.0 93.049171 22.0 94.054092 18.0 94.763222 15.0 94.767342 47.0 94.770088 53.0 94.775589 22.0 94.779709 12.0 94.78521 5.0 94.786583 5.0 94.818192 8.0 94.820953 8.0 94.826439 8.0 94.838814 5.0 95.061653 5399.0 95.082298 6.0 95.083679 6.0 95.086433 11.0 95.400543 5.0 95.466743 5.0 95.472252 5.0 95.487427 5.0 95.559174 6.0 95.654411 5.0 95.659927 6.0 95.669594 5.0 95.688927 5.0 95.712402 7.0 95.771797 41.0 95.774559 42.0 95.777321 38.0 95.784233 18.0 95.788383 7.0 95.789757 7.0 95.806343 5.0 95.821541 5.0 95.824303 10.0 95.827057 9.0 95.829826 7.0 95.831207 7.0 95.833977 6.0 95.851936 5.0 95.977753 5.0 95.981903 6.0 96.069054 3751.0 96.089813 7.0 96.334892 5.0 96.469337 5.0 96.472107 6.0 96.490143 5.0 96.51371 5.0 96.515091 5.0 96.516479 5.0 96.540062 5.0 96.54422 7.0 96.551163 7.0 96.565033 5.0 96.588608 6.0 96.605263 5.0 96.62191 5.0 96.624687 5.0 96.630234 5.0 96.631622 5.0 96.638573 5.0 96.653831 6.0 96.692688 5.0 96.709351 5.0 96.735733 5.0 96.739891 6.0 96.774597 8.0 96.777382 16.0 96.781548 15.0 96.785721 6.0 96.788498 6.0 96.795441 7.0 96.800987 6.0 96.813492 5.0 96.831551 5.0 96.835716 6.0 96.842667 7.0 96.884354 5.0 96.91214 5.0 96.934372 5.0 96.962173 5.0 97.010834 5.0 97.051163 10.0 97.077583 1503.0 97.090103 42.0 97.094269 14.0 97.102623 6.0 97.257088 6.0 97.31974 5.0 97.406113 5.0 97.484138 5.0 97.513412 5.0 97.539902 5.0 97.544083 6.0 97.551064 5.0 97.556633 5.0 97.626358 5.0 108.735283 15.0 108.7397 33.0 108.742638 29.0 108.745583 19.0 108.747063 19.0 108.752937 5.0 108.754417 5.0 108.797112 6.0 108.798576 6.0 108.803001 7.0 109.077057 2698.0 109.096222 5.0 109.097702 5.0 109.617332 5.0 109.691238 5.0 109.701591 5.0 109.868729 5.0 125.70118 5.0 125.709091 34.0 125.712257 28.0 125.715424 27.0 125.721764 12.0 125.729668 5.0 125.781914 8.0 126.05912 8.0 126.101921 2716.0 126.66848 5.0 126.735207 6.0 126.771767 5.0 126.784477 5.0 127.021431 5.0 127.338226 5.0 127.425873 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720477 PEPMASS=178.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=FORMYL-L-METHIONYL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CSCC[C@H](C(=O)O)NC=O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=6995182 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720477 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720477 SCANS=155 54.035011 10.0 54.036049 10.0 54.03812 15.0 54.040199 10.0 56.052071 77.0 56.05418 66.0 56.061581 10.0 57.031811 10.0 57.036079 20.0 57.041401 15.0 61.006989 15.0 61.013599 138.0 61.020222 36.0 61.023529 10.0 74.023537 20.0 74.027191 15.0 74.059982 15.0 84.039322 15.0 84.041924 66.0 84.045792 92.0 87.030273 10.0 91.055527 31.0 102.056572 20.0 102.060852 15.0 104.047043 20.0 104.05423 46.0 104.05999 10.0 104.06575 15.0 118.921494 10.0 130.046188 46.0 130.047806 46.0 130.055847 31.0 133.023499 10.0 133.026749 15.0 133.033264 31.0 150.053741 15.0 150.057205 20.0 150.060669 15.0 150.065857 10.0 178.127121 10.0 178.136536 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720478 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=5-HYDROXY-L-TRYPTOPHAN [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC2=C1C(=O)NC(=O)N2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=5429 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720480 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720480 SCANS=158 51.01416 7.0 52.021301 76.0 52.023331 79.0 52.03046 13.0 52.032501 8.0 52.857491 5.0 52.860569 5.0 53.017719 637.0 53.036221 7.0 53.997662 13.0 53.999729 21.0 54.000771 21.0 54.002838 25.0 54.004921 10.0 54.006989 5.0 54.024632 101.0 54.03397 64.0 54.036049 97.0 54.0485 7.0 55.027401 7.0 55.03159 28.0 55.03368 26.0 55.03997 6.0 55.042061 7.0 55.044159 5.0 55.0452 5.0 55.047298 7.0 55.883099 5.0 56.0172 11.0 56.01931 6.0 56.049961 270.0 56.053131 345.0 56.066872 8.0 56.068981 5.0 57.042469 5.0 57.047798 47.0 57.054199 8.0 57.055271 8.0 58.02972 5.0 65.014732 9.0 66.015663 5.0 66.022537 157.0 66.024834 117.0 66.03286 27.0 66.036301 28.0 66.042038 7.0 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5.0 181.981796 6.0 182.016083 5.0 182.056076 6.0 182.073227 6.0 182.080841 6.0 182.17038 5.0 182.181808 5.0 182.259933 5.0 182.280899 8.0 182.391464 6.0 182.479172 5.0 182.608871 6.0 182.807312 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720481 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-AMIDINO-ASPARTATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N=C(N)N)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=439918 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720481 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720481 SCANS=159 52.01825 7.0 52.01926 7.0 52.021301 14.0 52.023331 7.0 52.02639 7.0 53.000252 10.0 53.00436 65.0 53.006409 71.0 53.009499 34.0 53.012581 14.0 53.014641 17.0 53.016689 17.0 53.018749 10.0 53.022861 10.0 55.01902 10.0 55.021118 14.0 55.023209 20.0 55.025299 10.0 59.04821 7.0 59.050381 7.0 59.870041 7.0 59.876591 7.0 59.914829 7.0 59.927952 7.0 60.059151 353.0 60.064621 85.0 60.070099 18.0 60.072281 10.0 60.07666 7.0 61.04007 7.0 61.042278 7.0 61.043381 7.0 61.045589 7.0 67.027687 10.0 67.031158 17.0 67.03347 10.0 67.034622 10.0 69.005653 37.0 69.006821 37.0 69.010338 95.0 69.012688 54.0 69.01503 31.0 69.01738 27.0 69.042007 17.0 69.044357 41.0 69.047867 27.0 69.051392 10.0 69.052567 10.0 69.815979 20.0 69.818336 14.0 69.858437 7.0 69.860802 7.0 69.861977 7.0 69.909187 7.0 69.942238 7.0 70.02018 4.0 70.021362 4.0 70.030823 1059.0 70.041443 83.0 70.044991 15.0 70.050903 7.0 70.063904 7.0 70.30278 7.0 71.008797 20.0 71.012367 75.0 71.014763 82.0 71.018318 61.0 71.021889 34.0 71.024269 51.0 71.026649 31.0 71.03022 34.0 71.033791 10.0 71.037354 7.0 71.048073 10.0 71.276711 7.0 72.934486 7.0 73.795387 10.0 73.799026 10.0 73.801453 14.0 73.81115 7.0 73.83905 10.0 73.879082 7.0 73.908211 7.0 74.02597 1159.0 74.039337 19.0 74.042976 4.0 74.04541 7.0 74.098862 4.0 75.02037 7.0 80.013588 10.0 80.014847 10.0 80.997726 10.0 84.050972 7.0 84.056137 20.0 84.058739 14.0 84.062622 7.0 85.040039 7.0 85.064774 7.0 86.030968 24.0 86.033577 51.0 86.037514 54.0 86.045372 14.0 86.051918 10.0 86.063713 14.0 86.071564 305.0 86.082039 28.0 86.088577 7.0 87.050034 7.0 87.052658 14.0 87.05529 34.0 87.057922 24.0 87.063187 17.0 87.76799 7.0 87.770638 10.0 87.773277 14.0 87.775917 7.0 87.783859 7.0 87.786507 7.0 87.815613 7.0 87.8209 7.0 88.006203 7.0 88.040627 1355.0 88.053879 38.0 88.057854 15.0 88.565941 7.0 88.577904 7.0 88.983582 7.0 89.019539 7.0 95.014862 7.0 95.017616 17.0 95.02037 20.0 95.021744 20.0 95.025871 41.0 95.029999 31.0 95.035507 7.0 95.03688 7.0 96.008179 7.0 97.73658 10.0 98.021477 28.0 98.025681 38.0 98.035461 263.0 98.809921 7.0 99.006477 195.0 99.009277 188.0 99.016296 61.0 99.020523 65.0 99.024727 27.0 99.028954 14.0 99.037376 7.0 111.70372 14.0 111.936592 7.0 112.050133 333.0 112.063583 18.0 112.069557 7.0 112.51384 4.0 113.02652 7.0 113.031029 20.0 113.03553 14.0 113.040031 24.0 115.671188 10.0 116.025208 24.0 116.035858 313.0 116.038887 233.0 116.044983 320.0 116.0541 50.0 116.058662 28.0 116.061707 14.0 117.014153 17.0 117.020264 14.0 117.023323 14.0 120.521683 7.0 122.035858 10.0 123.010887 7.0 123.01403 10.0 123.017159 14.0 123.01873 14.0 123.026558 10.0 129.970535 7.0 130.057465 249.0 130.060684 274.0 130.063904 263.0 130.076782 10.0 130.271667 7.0 131.033264 21.0 131.046188 325.0 133.624954 10.0 133.629852 10.0 133.869843 14.0 134.044662 701.0 134.059372 35.0 134.062653 7.0 134.064285 7.0 134.155823 4.0 134.286667 4.0 140.033096 10.0 140.043106 65.0 140.046448 71.0 140.05481 10.0 141.027115 10.0 141.03215 14.0 141.03717 7.0 141.038849 7.0 157.567352 7.0 158.051483 276.0 158.056808 303.0 158.065674 85.0 158.070999 27.0 159.030853 7.0 159.034424 20.0 159.039764 41.0 159.04332 24.0 159.04866 17.0 160.011475 7.0 175.50856 7.0 175.510437 7.0 175.514175 10.0 175.517914 17.0 175.527267 14.0 175.545959 7.0 175.884659 10.0 175.970795 7.0 175.989517 7.0 176.00824 7.0 176.036346 7.0 176.043839 7.0 176.049454 11.0 176.066315 1700.0 176.092529 7.0 176.189957 4.0 176.399887 4.0 176.73378 7.0 176.865158 7.0 177.329178 7.0 178.36647 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720482 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HISTIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=6274 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720482 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720482 SCANS=160 53.872211 31.0 53.876362 21.0 53.896049 21.0 53.910561 21.0 54.036049 631.0 54.046421 65.0 54.049541 44.0 54.053692 11.0 54.299938 20.0 55.03997 51.0 55.042061 112.0 55.044159 225.0 55.047298 112.0 55.050442 31.0 55.051491 31.0 55.053581 31.0 55.05777 20.0 55.87888 20.0 55.884151 20.0 55.92215 32.0 56.015091 22.0 56.02565 22.0 56.053131 1072.0 56.061581 103.0 56.065811 35.0 56.067921 47.0 56.070042 37.0 56.194839 12.0 56.400318 11.0 57.11499 21.0 58.06736 20.0 64.023712 21.0 66.031723 84.0 66.035156 313.0 66.037453 378.0 66.045479 42.0 66.050056 11.0 67.040413 41.0 67.045029 51.0 67.04734 20.0 68.033447 20.0 68.034607 20.0 68.042763 20.0 68.049751 143.0 68.052078 153.0 68.053253 153.0 68.055573 92.0 69.0467 82.0 69.049042 61.0 72.077454 31.0 72.079842 61.0 72.082237 41.0 72.084641 102.0 72.087044 71.0 74.02597 20.0 78.037148 21.0 80.799667 33.0 80.808548 22.0 81.044746 1420.0 81.047287 1353.0 81.065086 22.0 81.072723 12.0 81.80011 31.0 81.8563 22.0 81.861397 21.0 81.991737 22.0 82.032654 22.0 82.054382 1166.0 82.05822 663.0 82.064613 69.0 82.068451 12.0 82.069733 12.0 82.187424 12.0 82.370529 12.0 82.805428 20.0 82.807999 31.0 82.813133 31.0 82.820847 22.0 82.849113 23.0 82.91851 23.0 83.052254 25.0 83.061256 2240.0 83.076691 23.0 83.088272 13.0 83.175797 13.0 83.231163 12.0 83.357422 20.0 83.403831 20.0 83.513451 20.0 83.656708 20.0 84.227074 20.0 85.076492 112.0 85.081703 71.0 86.93679 21.0 92.767517 44.0 92.812393 22.0 93.035561 23.0 93.046463 1363.0 93.053261 161.0 93.060066 23.0 93.06279 23.0 93.507271 12.0 93.728539 11.0 94.41861 12.0 94.668427 21.0 94.771461 21.0 95.032753 21.0 95.039627 21.0 95.056137 203.0 95.06028 470.0 95.064407 341.0 95.074043 22.0 95.093323 11.0 95.175926 11.0 95.632317 11.0 109.72673 20.0 109.731163 31.0 109.734123 20.0 109.737083 20.0 109.740044 20.0 109.741524 20.0 109.819908 33.0 109.939774 23.0 109.987137 23.0 109.996017 23.0 110.071541 2723.0 110.08783 13.0 110.092278 12.0 110.126343 13.0 110.132271 13.0 110.284912 20.0 110.473267 20.0 110.497009 20.0 110.58754 20.0 110.759811 20.0 110.808853 20.0 111.048218 20.0 111.049713 20.0 111.052681 61.0 111.057137 41.0 111.061607 31.0 121.032089 20.0 121.039848 20.0 139.047577 41.0 139.052567 41.0 147.82962 21.0 155.596024 21.0 156.061234 42.0 156.064758 63.0 156.070053 367.0 156.073578 654.0 156.077103 673.0 156.091217 53.0 156.098267 11.0 156.144135 21.0 156.147659 41.0 156.151184 42.0 156.156479 20.0 157.000824 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720483 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ALLOTHREONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H]([C@@H](C(=O)O)N)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=99289 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720483 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720483 SCANS=161 54.035011 21.0 55.885208 21.0 55.915821 21.0 56.045731 21.0 56.053131 283.0 56.063702 21.0 56.111271 11.0 57.036079 41.0 57.03714 41.0 57.039268 51.0 57.043541 20.0 58.034019 20.0 60.988251 51.0 60.99155 20.0 60.993759 20.0 74.058769 51.0 74.061203 71.0 74.064842 51.0 74.066063 51.0 74.068489 20.0 84.041924 20.0 84.044502 61.0 84.047089 51.0 84.052269 20.0 84.053558 20.0 102.046593 20.0 102.050873 51.0 102.053726 51.0 102.056572 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720484 PEPMASS=146.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SPERMIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCNCCCN)CN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=1102 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720484 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720484 SCANS=162 53.041359 3.0 53.042389 3.0 53.043419 3.0 53.046501 2.0 53.05267 2.0 54.036049 3.0 55.055679 34.0 55.05777 32.0 55.059872 31.0 55.063011 13.0 55.065109 6.0 55.06929 2.0 55.931648 3.0 55.935871 25.0 55.937981 30.0 55.941151 11.0 55.944321 7.0 55.94643 3.0 56.046791 3.0 56.048901 7.0 56.05101 7.0 56.053131 11.0 56.055241 7.0 56.939098 3.0 56.942299 9.0 56.944431 7.0 56.945492 7.0 56.94656 7.0 56.94762 7.0 56.950821 3.0 57.056332 3.0 57.894299 2.0 58.06736 111.0 58.069511 97.0 58.071659 66.0 58.07597 19.0 58.079201 8.0 58.08242 5.0 58.089951 2.0 58.464981 2.0 59.93232 14.0 59.936691 7.0 60.939751 4.0 60.94305 5.0 62.98428 3.0 67.050797 2.0 67.057739 2.0 68.048576 2.0 68.053253 3.0 70.062714 8.0 70.065079 12.0 70.070976 6.0 70.074532 2.0 70.076889 4.0 71.859489 8.0 71.863083 11.0 71.865471 7.0 71.869057 8.0 71.882233 3.0 71.90377 2.0 71.907356 2.0 71.910957 2.0 71.926521 7.0 71.930107 10.0 71.936096 8.0 71.938492 3.0 71.975609 2.0 72.055878 2.0 72.082237 1028.0 72.101418 5.0 72.103813 4.0 72.105011 4.0 72.108612 5.0 72.116997 3.0 72.122993 2.0 72.133789 4.0 72.163757 2.0 72.360573 2.0 72.368973 3.0 72.396591 2.0 72.4002 2.0 72.411003 2.0 72.427834 3.0 72.435043 2.0 72.45546 3.0 72.460274 3.0 72.466278 2.0 72.498734 2.0 72.519157 3.0 72.548012 2.0 72.563637 2.0 72.568459 3.0 72.5877 3.0 72.597321 2.0 72.627403 2.0 72.634613 2.0 72.679131 2.0 72.695976 3.0 72.706818 2.0 72.711632 2.0 72.716454 2.0 72.787483 2.0 72.789886 2.0 72.7911 2.0 72.830849 2.0 72.866997 2.0 72.927254 2.0 72.933281 5.0 72.93811 33.0 72.939323 33.0 72.941727 31.0 72.945343 6.0 72.948959 6.0 72.96463 2.0 73.030968 2.0 73.114227 2.0 73.149239 2.0 73.166153 2.0 73.175797 2.0 73.186684 2.0 73.286942 2.0 73.446548 2.0 73.948273 2.0 74.210701 2.0 74.305588 2.0 74.314102 2.0 75.091309 22.0 75.094978 23.0 75.096199 23.0 75.101097 4.0 82.064613 5.0 82.068451 4.0 83.820763 2.0 83.827217 2.0 84.057442 2.0 84.060028 2.0 84.083328 258.0 84.093689 14.0 84.097572 4.0 84.102753 3.0 84.300926 2.0 84.643463 2.0 85.474091 2.0 86.940742 2.0 87.9347 2.0 87.936028 2.0 89.940918 4.0 89.942261 4.0 89.943604 4.0 89.95163 2.0 98.095573 2.0 98.09977 2.0 100.92881 5.0 100.933067 6.0 100.937317 4.0 100.94725 2.0 100.957176 6.0 100.962852 3.0 101.963898 2.0 101.966751 2.0 111.763412 3.0 111.767883 2.0 111.778343 2.0 112.099449 3.0 112.111397 196.0 112.130836 2.0 112.133827 2.0 112.135323 2.0 112.732559 2.0 116.92408 3.0 117.935226 3.0 127.123283 2.0 129.138229 66.0 129.143051 46.0 129.152679 9.0 129.155884 5.0 145.715805 2.0 146.159195 70.0 146.164322 92.0 146.169434 71.0 146.184799 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720485 PEPMASS=560.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ADENOSINE 5'-DIPHOSPHORIBOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N INCHI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) INCHIAUX=SRNWOUGRCWSEMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720485 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720485 SCANS=163 97.026123 82.0 97.028908 87.0 97.030296 87.0 97.037247 15.0 119.027733 10.0 119.035431 46.0 119.036972 46.0 119.040047 36.0 119.043137 15.0 125.018379 11.0 135.631409 10.0 135.637985 15.0 135.641281 20.0 135.644562 15.0 135.651138 15.0 135.715271 11.0 135.718567 11.0 135.800797 11.0 135.968643 11.0 136.037796 11.0 136.041092 11.0 136.060852 2723.0 136.082245 29.0 136.085541 6.0 136.090485 12.0 136.134949 6.0 136.296417 6.0 136.345856 6.0 136.420044 6.0 136.429932 10.0 136.566833 6.0 136.646027 10.0 136.778076 10.0 137.050613 10.0 137.058884 15.0 137.063828 10.0 137.082016 10.0 137.287033 10.0 138.581879 10.0 148.057983 10.0 148.061417 15.0 178.072495 20.0 178.080017 10.0 186.081802 20.0 214.067108 15.0 214.075363 10.0 216.027512 10.0 216.035797 10.0 232.068924 15.0 232.073227 26.0 232.081833 51.0 232.088272 41.0 232.092575 10.0 232.107635 10.0 250.082535 15.0 250.093704 20.0 250.098175 15.0 330.050629 10.0 330.068604 15.0 346.973053 10.0 346.975677 10.0 346.991455 10.0 347.170288 16.0 347.604431 11.0 348.036194 21.0 348.049377 171.0 348.06781 806.0 348.104675 26.0 348.112579 6.0 349.064026 10.0 349.07196 10.0 349.087769 10.0 428.002747 10.0 428.011505 46.0 428.023193 77.0 428.031952 189.0 428.04657 153.0 428.055328 56.0 444.091034 10.0 444.096985 10.0 444.108887 10.0 524.022461 20.0 524.0354 26.0 524.045105 71.0 524.051575 56.0 524.057983 77.0 524.064453 61.0 524.070923 71.0 524.087097 10.0 524.090332 10.0 524.096802 10.0 524.100037 10.0 524.103271 10.0 524.109741 10.0 542.025269 10.0 542.028564 10.0 542.031799 10.0 542.038391 15.0 542.044983 31.0 542.051514 56.0 542.058105 92.0 542.064697 82.0 542.071289 77.0 542.084412 41.0 542.094299 26.0 542.104126 10.0 558.599121 10.0 560.024719 10.0 560.028015 10.0 560.034729 15.0 560.041382 98.0 560.054749 177.0 560.061462 251.0 560.068115 293.0 560.074829 382.0 560.081482 335.0 560.088196 261.0 560.108215 61.0 560.124939 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720486 PEPMASS=583.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=BILIVERDIN [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720486 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720486 SCANS=164 145.077484 6.0 145.079193 6.0 167.075134 5.0 168.076538 5.0 181.082169 5.0 182.086548 5.0 182.090363 6.0 182.096085 6.0 183.087982 6.0 183.095627 6.0 193.076797 5.0 194.080429 5.0 194.086334 5.0 194.088303 5.0 195.080765 5.0 195.084702 15.0 195.088654 16.0 195.094559 16.0 195.098511 8.0 196.09552 10.0 196.101456 11.0 196.105408 5.0 196.113312 6.0 197.069305 5.0 197.095078 5.0 197.09903 8.0 197.10498 7.0 197.112915 7.0 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8.0 523.256897 8.0 524.222839 7.0 524.235779 6.0 524.242249 8.0 524.251953 7.0 538.22937 5.0 538.235962 6.0 539.241882 5.0 539.254944 6.0 539.261536 10.0 539.277893 5.0 540.242126 5.0 555.237793 5.0 555.247742 7.0 555.254395 13.0 555.2677 8.0 555.27771 6.0 565.207947 5.0 565.214661 5.0 565.218018 5.0 565.224731 15.0 565.234802 16.0 565.244873 29.0 565.258301 14.0 565.265015 8.0 565.275085 5.0 565.281799 5.0 566.211914 7.0 566.218628 7.0 566.228699 7.0 581.387695 6.0 581.401306 5.0 581.418335 5.0 581.42511 7.0 583.257874 1034.0 583.312439 19.0 583.332886 10.0 583.363586 5.0 584.246948 8.0 584.253784 6.0 584.270874 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720487 PEPMASS=163.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DL-5-HYDROXYLYSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(C(=O)O)N)C(CN)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720487 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720487 SCANS=165 51.025261 20.0 53.03931 61.0 53.042389 41.0 53.045479 51.0 54.036049 31.0 54.03812 31.0 54.040199 31.0 54.89344 31.0 55.023209 21.0 55.026348 21.0 55.056721 780.0 55.06406 178.0 55.068241 78.0 55.075581 11.0 55.081871 23.0 55.884151 43.0 55.92004 22.0 56.049961 549.0 56.053131 909.0 56.062641 56.0 56.072151 11.0 56.10281 11.0 56.118671 11.0 57.029678 20.0 57.039268 31.0 65.037498 31.0 65.040916 51.0 65.044327 31.0 67.040413 51.0 67.042717 112.0 67.045029 31.0 67.04734 20.0 67.054283 51.0 67.057739 51.0 68.049751 20.0 68.050919 20.0 68.054413 20.0 68.055573 20.0 69.060783 20.0 70.063904 51.0 70.066261 61.0 70.068619 71.0 70.070976 31.0 74.017471 20.0 74.023537 112.0 74.027191 204.0 74.032043 61.0 74.038116 20.0 80.046417 31.0 80.050209 112.0 80.052742 51.0 80.059052 42.0 81.8116 22.0 81.834587 21.0 81.862694 21.0 82.059486 90.0 82.065887 975.0 82.068451 886.0 82.078682 34.0 82.08252 34.0 82.310333 11.0 82.444847 11.0 82.863243 11.0 83.045807 51.0 83.049667 41.0 83.050957 41.0 83.056107 31.0 84.076859 71.0 84.080742 123.0 84.082031 123.0 84.087212 61.0 99.089363 20.0 99.090767 20.0 99.093582 51.0 99.106216 21.0 99.934288 21.0 100.06839 32.0 100.075447 272.0 100.079689 219.0 100.085342 31.0 100.089577 21.0 110.059692 20.0 110.064133 20.0 117.066078 21.0 127.088257 42.0 127.091454 21.0 127.961853 21.0 128.012955 21.0 128.07045 777.0 128.083237 53.0 128.446152 11.0 128.662231 11.0 128.681442 11.0 145.087692 20.0 145.092789 82.0 145.096191 133.0 145.0979 133.0 145.101303 102.0 145.109802 20.0 146.072174 31.0 146.077286 82.0 146.078995 82.0 146.084122 102.0 163.099396 51.0 163.106598 143.0 163.112015 102.0 163.117416 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720488 PEPMASS=290.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=OPHTHALMIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=7018721 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720488 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720488 SCANS=166 55.056721 10.0 56.01614 15.0 56.01931 10.0 56.046791 10.0 56.049961 82.0 56.052071 158.0 56.05418 128.0 56.05735 71.0 56.06052 31.0 56.063702 20.0 57.89323 31.0 57.898602 10.0 57.905041 16.0 57.914711 10.0 57.93298 17.0 57.939419 10.0 57.94265 12.0 58.06736 2183.0 58.08242 61.0 58.084579 32.0 58.088879 15.0 58.4067 10.0 58.408859 10.0 58.42181 10.0 58.456341 10.0 58.499519 10.0 58.502762 10.0 58.55352 10.0 58.635639 10.0 58.657261 10.0 58.77734 10.0 58.852039 10.0 59.06665 10.0 59.872231 10.0 67.039253 10.0 67.045029 10.0 68.050919 31.0 68.053253 26.0 68.05674 10.0 69.03614 15.0 69.03849 10.0 74.021118 10.0 74.023537 20.0 74.02597 10.0 74.027191 10.0 74.028397 10.0 76.038643 20.0 76.042343 26.0 80.04895 10.0 80.050209 10.0 81.044746 10.0 81.049843 15.0 83.058693 10.0 83.787163 10.0 83.836273 11.0 83.841454 11.0 84.047089 819.0 84.057442 82.0 84.060028 33.0 84.062622 17.0 85.027023 10.0 85.029617 26.0 85.032227 10.0 85.038742 10.0 85.707863 10.0 95.789757 10.0 96.041382 20.0 96.045532 26.0 96.048286 10.0 96.074577 15.0 96.080116 36.0 96.082893 61.0 96.087044 15.0 96.091187 15.0 102.020927 10.0 102.055153 15.0 102.056572 15.0 102.059433 20.0 114.0569 26.0 114.058403 26.0 123.08606 51.0 123.089203 61.0 123.090759 61.0 123.095459 41.0 123.109558 15.0 124.066849 10.0 124.074707 128.0 124.085716 20.0 130.038147 15.0 130.046188 123.0 130.049408 143.0 130.055847 51.0 130.060684 15.0 133.096771 15.0 133.104919 10.0 142.03476 10.0 142.038116 10.0 142.046539 41.0 142.051575 66.0 142.054947 41.0 152.061127 10.0 152.064606 10.0 152.069839 20.0 152.073318 15.0 160.58519 21.0 160.592346 15.0 160.597717 10.0 160.604874 11.0 160.68718 10.0 160.694336 10.0 160.93959 10.0 161.075714 11.0 161.088257 768.0 161.091843 865.0 161.106186 64.0 162.625595 10.0 163.801437 10.0 168.567368 10.0 169.088287 46.0 169.095627 112.0 169.104813 36.0 170.079147 143.0 170.084671 92.0 170.088348 41.0 170.095718 20.0 187.099945 10.0 187.101883 10.0 187.105743 31.0 187.113464 20.0 188.051163 10.0 197.083176 46.0 197.09111 82.0 197.097061 56.0 197.101013 20.0 202.91243 10.0 214.428711 15.0 214.436966 10.0 215.080353 10.0 215.088623 93.0 215.101044 399.0 215.105194 333.0 215.117615 41.0 215.1259 10.0 215.12796 10.0 227.087463 31.0 227.093842 66.0 227.102356 117.0 227.106613 66.0 227.11087 51.0 227.11937 20.0 244.122284 10.0 244.126694 10.0 272.112305 15.0 272.116974 15.0 272.119293 15.0 272.123962 26.0 272.128601 15.0 272.13327 10.0 273.100555 82.0 273.107544 112.0 273.114563 82.0 273.121552 41.0 273.12854 26.0 289.364868 10.0 289.866943 10.0 290.10495 21.0 290.128998 426.0 290.133789 391.0 290.138611 307.0 290.153046 67.0 290.160248 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720489 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRIGONELLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-] INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720489 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720489 SCANS=167 50.00489 22.0 50.018871 995.0 50.032848 36.0 50.036839 15.0 50.038841 13.0 51.01215 15.0 51.01416 31.0 51.0182 48.0 51.02626 1331.0 51.0303 719.0 51.037361 82.0 51.041389 34.0 51.043411 42.0 51.05249 13.0 52.017231 31.0 52.021301 77.0 52.025372 85.0 52.034538 895.0 52.045738 74.0 52.047779 41.0 52.051849 23.0 52.05592 20.0 52.06916 17.0 53.0023 20.0 53.00539 26.0 53.006409 26.0 53.02697 36.0 53.02903 21.0 53.031078 21.0 53.035191 33.0 53.041359 641.0 53.043419 565.0 53.050621 94.0 53.053699 34.0 53.057819 17.0 54.001808 15.0 54.03397 15.0 54.037079 31.0 54.039162 36.0 55.058819 26.0 55.936932 20.0 62.017811 15.0 63.025742 51.0 63.026859 51.0 63.029099 15.0 63.03022 15.0 63.031342 15.0 64.019203 15.0 64.021446 36.0 64.842972 36.0 64.846382 20.0 65.003349 26.0 65.007896 17.0 65.029533 12.0 65.040916 2685.0 65.059128 24.0 65.890694 11.0 65.996147 11.0 65.999603 11.0 66.005333 11.0 66.036301 782.0 66.042038 262.0 66.04892 377.0 66.058098 27.0 66.062691 18.0 66.847519 15.0 67.0196 15.0 67.046181 319.0 67.054283 352.0 67.056587 482.0 67.064667 62.0 67.070457 11.0 67.072769 17.0 67.094727 11.0 68.049751 56.0 68.054413 20.0 68.05674 20.0 75.008148 20.0 75.01059 56.0 75.01548 26.0 75.017929 15.0 76.012787 15.0 76.02018 194.0 76.027573 31.0 77.024117 118.0 77.026604 186.0 77.038986 187.0 77.041473 124.0 77.05014 20.0 77.79541 46.0 77.797897 31.0 77.846474 15.0 78.002243 12.0 78.005966 11.0 78.007233 11.0 78.034653 2401.0 78.047127 76.0 78.050873 19.0 78.054611 12.0 78.057114 14.0 78.352966 15.0 78.798439 15.0 78.799698 15.0 79.019142 11.0 79.021652 11.0 79.026672 11.0 79.042976 1489.0 79.053017 94.0 79.056793 24.0 79.064323 16.0 79.070602 16.0 80.04895 382.0 80.051483 457.0 80.057793 85.0 80.062843 27.0 80.065369 11.0 80.070419 15.0 81.934227 15.0 81.939339 15.0 82.068451 26.0 91.040718 36.0 91.043411 26.0 91.762749 31.0 91.765457 31.0 91.770866 20.0 91.772217 20.0 91.774933 20.0 91.803322 12.0 91.903442 12.0 91.983299 12.0 92.049652 4420.0 92.584053 15.0 92.721291 15.0 92.775673 31.0 93.01786 27.0 93.028748 11.0 93.057343 1249.0 93.070961 52.0 93.073677 23.0 93.084579 11.0 93.179947 11.0 93.235817 20.0 93.773651 36.0 93.777748 46.0 93.781853 31.0 93.784576 20.0 94.025337 20.0 94.029449 52.0 94.037666 12.0 94.066406 3132.0 94.081467 20.0 95.009361 15.0 96.042763 15.0 105.018356 26.0 105.022713 31.0 105.029938 15.0 108.044533 15.0 108.04747 15.0 110.056732 41.0 110.062653 66.0 110.067093 15.0 110.068573 15.0 120.038643 71.0 120.04174 189.0 120.04483 153.0 120.047928 158.0 120.052567 41.0 120.057213 26.0 122.01403 20.0 122.026497 15.0 136.037796 327.0 136.041092 260.0 136.050964 31.0 136.055908 15.0 137.618042 36.0 137.621353 61.0 137.627975 148.0 137.631287 107.0 137.636261 61.0 137.641235 15.0 137.644547 20.0 137.700851 20.0 137.702515 20.0 137.7108 15.0 137.883133 11.0 137.951111 11.0 137.954422 11.0 137.979294 11.0 137.984268 11.0 137.997528 11.0 138.015778 11.0 138.040649 13.0 138.043976 82.0 138.053925 6710.0 138.072174 25.0 138.073822 25.0 138.269623 11.0 138.279587 15.0 138.532028 15.0 138.538666 20.0 138.541992 20.0 138.548645 15.0 138.636719 15.0 138.638382 15.0 138.648346 20.0 138.683258 20.0 138.713181 15.0 138.733139 15.0 138.746445 15.0 138.754761 15.0 138.822937 15.0 138.864532 15.0 138.917755 20.0 138.985992 15.0 139.002625 15.0 139.005966 15.0 139.107498 15.0 139.369019 15.0 139.842712 15.0 141.089157 20.0 141.503616 15.0 145.506287 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720490 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=EPINEPHRINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CNC[C@@H](C1=CC(=C(C=C1)O)O)O INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=5816 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720490 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720490 SCANS=168 50.017872 15.0 50.02087 15.0 50.022869 9.0 50.02586 3.0 50.027851 3.0 51.02021 7.0 51.025261 46.0 51.027271 42.0 51.035339 8.0 51.040379 3.0 52.03352 4.0 53.03931 6.0 53.042389 8.0 53.044449 3.0 55.01902 6.0 55.021118 4.0 55.023209 3.0 55.942211 3.0 56.052071 13.0 56.055241 14.0 56.05735 12.0 56.059471 3.0 56.062641 3.0 56.945492 4.0 57.059528 28.0 57.061661 29.0 57.065929 8.0 57.068062 7.0 57.075531 3.0 58.066292 11.0 58.070591 10.0 58.072739 4.0 58.07597 3.0 63.023499 10.0 63.025742 13.0 63.03022 4.0 64.031616 4.0 64.032753 4.0 64.033882 4.0 65.037498 9.0 65.042053 14.0 65.044327 7.0 65.046608 6.0 66.04892 3.0 67.045029 3.0 67.054283 3.0 67.058899 5.0 68.053253 3.0 76.804993 3.0 77.04023 134.0 77.047668 28.0 77.051376 10.0 78.033409 7.0 78.035896 4.0 78.037148 4.0 78.038399 4.0 78.042137 4.0 78.044632 11.0 78.047127 13.0 78.05336 5.0 78.055847 4.0 79.039223 5.0 79.042976 4.0 79.045486 3.0 79.050507 10.0 79.054283 27.0 79.056793 27.0 79.063072 5.0 80.04895 13.0 80.054001 8.0 81.030769 10.0 81.034576 19.0 81.037117 11.0 81.039673 6.0 89.035522 8.0 89.03952 7.0 89.04351 9.0 91.047447 5.0 91.051491 16.0 91.054176 29.0 91.056877 27.0 91.059578 11.0 91.063606 3.0 92.052361 3.0 93.053261 3.0 93.057343 4.0 93.069603 3.0 93.070961 3.0 93.072327 3.0 94.062309 5.0 94.066406 9.0 94.069153 6.0 95.04789 4.0 95.049271 4.0 95.074043 4.0 97.966988 3.0 103.05442 4.0 104.044151 8.0 104.049911 20.0 104.057114 4.0 104.05999 4.0 105.025597 3.0 105.029938 5.0 105.034279 9.0 105.041512 3.0 105.047302 3.0 105.054527 6.0 105.055977 6.0 105.058884 9.0 105.061768 7.0 105.064667 4.0 106.042183 5.0 106.062531 4.0 106.727966 3.0 107.049049 84.0 107.051971 75.0 107.066566 3.0 108.044533 5.0 109.021042 5.0 109.026939 8.0 109.029877 9.0 110.033043 8.0 110.036003 6.0 110.038963 4.0 110.046356 3.0 116.049538 3.0 117.055389 4.0 118.064041 5.0 118.065567 5.0 119.043137 3.0 119.047752 5.0 119.050827 7.0 119.053917 4.0 120.058746 3.0 120.080406 39.0 120.083504 32.0 121.063148 3.0 122.057693 3.0 122.060806 5.0 122.068611 3.0 123.03595 16.0 123.042213 59.0 123.057869 5.0 123.064133 5.0 123.067268 5.0 124.047981 4.0 124.052696 7.0 124.05899 3.0 124.892143 4.0 124.896873 3.0 125.056267 3.0 130.059067 3.0 130.060684 3.0 130.062286 3.0 130.065506 4.0 130.068726 4.0 131.049423 4.0 131.052658 4.0 131.075287 3.0 132.040298 8.0 132.045166 6.0 132.048401 4.0 133.047928 15.0 133.051178 21.0 133.059326 7.0 134.034866 5.0 134.046295 3.0 134.054474 8.0 134.061005 15.0 134.065918 5.0 134.069183 3.0 135.036926 16.0 135.041855 40.0 135.053329 7.0 136.032852 3.0 136.0345 3.0 136.039444 5.0 136.044373 3.0 136.049316 3.0 136.050964 3.0 136.05426 3.0 137.052261 5.0 137.05722 12.0 137.060532 10.0 137.06218 10.0 138.964355 3.0 146.055115 8.0 146.058517 6.0 146.060226 6.0 146.063644 3.0 146.070465 4.0 147.068542 4.0 147.070251 4.0 148.06485 5.0 148.073441 41.0 148.076874 37.0 149.078323 5.0 150.050293 6.0 150.053741 5.0 150.057205 4.0 151.061844 64.0 151.065308 57.0 151.07225 10.0 151.075729 7.0 165.079453 4.0 166.083984 222.0 166.098541 29.0 184.090256 4.0 184.097916 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720491 PEPMASS=388.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2'-DEOXYCYTIDINE 5'-DIPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720491 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720491 SCANS=169 69.045532 20.0 69.046707 20.0 69.049049 20.0 81.034592 61.0 81.038406 82.0 81.044762 20.0 94.036308 20.0 94.040413 20.0 95.025879 31.0 95.028633 31.0 95.045151 21.0 111.706718 21.0 112.044167 86.0 112.048653 426.0 112.05014 426.0 112.062103 43.0 112.078537 11.0 112.674133 21.0 192.073837 20.0 302.806427 20.0 388.020538 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720492 PEPMASS=225.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-HYDROXYKYNURENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720492 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720492 SCANS=170 51.02626 15.0 51.028278 10.0 51.031311 15.0 53.000252 10.0 53.00333 26.0 53.00436 26.0 53.00642 46.0 53.010529 26.0 53.012581 20.0 53.035198 15.0 53.03931 56.0 53.04137 41.0 53.043419 41.0 53.045479 31.0 53.050621 10.0 53.05267 15.0 54.035011 10.0 54.037079 20.0 54.040199 10.0 55.029499 10.0 62.020039 10.0 62.021149 10.0 63.02462 61.0 63.02911 31.0 65.040916 168.0 65.042053 168.0 65.047752 41.0 65.052299 26.0 65.054581 10.0 68.052094 10.0 71.010002 10.0 71.012367 15.0 71.015953 15.0 71.019524 15.0 74.017479 10.0 74.025978 179.0 74.033257 31.0 75.021606 15.0 75.025269 26.0 75.028938 10.0 75.035049 10.0 77.039001 66.0 77.041473 71.0 77.043953 71.0 77.047668 10.0 77.050148 10.0 79.04425 10.0 79.051781 26.0 79.056801 56.0 79.060562 31.0 79.805382 10.0 80.030006 10.0 80.041382 10.0 80.047691 222.0 80.050217 218.0 80.060333 31.0 80.443497 10.0 80.996483 10.0 81.001556 10.0 81.033318 10.0 82.065903 10.0 88.041969 26.0 89.030197 10.0 89.03553 66.0 89.038193 143.0 89.048851 31.0 90.034668 15.0 90.037354 15.0 91.039383 10.0 91.056892 20.0 91.768173 10.0 92.051018 189.0 92.060501 20.0 92.088943 10.0 93.028763 31.0 93.031487 71.0 93.03421 77.0 93.042374 15.0 99.006477 71.0 99.009293 71.0 99.013512 51.0 99.016319 10.0 99.019127 10.0 103.014313 15.0 104.051369 10.0 106.061089 41.0 106.065453 61.0 106.072723 10.0 106.729439 10.0 107.040298 15.0 107.044678 20.0 107.0476 82.0 107.053436 20.0 108.044548 128.0 108.04895 71.0 108.053352 15.0 109.053482 20.0 109.056427 15.0 109.722313 11.0 109.732658 11.0 110.059708 710.0 110.073036 71.0 110.11599 6.0 116.03891 15.0 116.041946 36.0 116.046516 82.0 116.049553 87.0 116.052597 97.0 116.055641 41.0 116.064774 10.0 116.073891 10.0 117.02639 15.0 117.027924 15.0 117.030968 41.0 117.034019 31.0 117.037079 36.0 117.055397 20.0 117.058456 20.0 117.061523 15.0 117.066093 10.0 119.053932 10.0 120.034019 15.0 120.037109 36.0 120.044853 107.0 120.047943 66.0 120.051033 36.0 120.06031 10.0 121.044533 15.0 133.04306 10.0 133.04631 15.0 133.047943 15.0 133.051193 36.0 133.057709 15.0 134.046326 10.0 134.049591 41.0 134.061035 265.0 134.069199 51.0 134.072479 31.0 135.074677 10.0 135.61171 10.0 135.832077 10.0 136.039459 355.0 136.046051 129.0 136.052628 21.0 136.057571 16.0 138.04068 10.0 138.042328 10.0 138.047302 20.0 138.050629 36.0 138.055603 26.0 138.060577 31.0 138.065552 10.0 144.032013 10.0 144.0354 15.0 144.037094 15.0 144.040482 56.0 144.043869 61.0 144.045563 61.0 144.052338 31.0 145.024811 46.0 145.031601 31.0 148.025375 10.0 148.039108 133.0 148.042542 56.0 148.047699 10.0 148.051132 15.0 149.016312 15.0 149.019745 26.0 149.024918 26.0 149.033539 20.0 152.064636 117.0 152.069855 184.0 152.078568 82.0 152.083786 15.0 152.087265 10.0 161.066788 20.0 161.070374 20.0 161.547287 10.0 161.550873 21.0 161.556259 16.0 161.651367 11.0 161.820129 11.0 162.05365 1133.0 162.066238 179.0 162.078812 11.0 162.237 6.0 163.041733 10.0 163.052551 10.0 163.059753 20.0 164.872787 10.0 166.036713 26.0 166.043991 107.0 166.049438 220.0 166.058533 51.0 166.060364 51.0 166.063995 10.0 166.065811 10.0 172.032532 10.0 172.034378 10.0 172.038086 41.0 172.041779 15.0 172.047333 10.0 173.009674 10.0 173.013382 10.0 173.020813 10.0 173.022675 10.0 173.026382 10.0 173.031952 10.0 173.033813 10.0 178.074402 10.0 179.074203 20.0 179.076096 20.0 179.079865 56.0 179.083649 15.0 179.087418 15.0 180.057861 20.0 180.061646 41.0 180.067322 66.0 180.071121 46.0 180.074905 26.0 180.07869 10.0 180.080582 10.0 180.084381 10.0 189.461182 10.0 190.046494 281.0 190.052338 271.0 190.058167 117.0 190.071793 10.0 207.069885 15.0 207.073944 10.0 207.078018 10.0 208.05423 343.0 208.058304 338.0 208.064407 241.0 208.07663 20.0 208.080704 10.0 225.077438 31.0 225.083786 51.0 225.090149 46.0 225.096497 20.0 225.100739 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720493 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-(+)-GALACTOSAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(C(C(C(C=O)N)O)O)O)O.Cl INCHI=InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H INCHIAUX=CBOJBBMQJBVCMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720493 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720493 SCANS=171 53.04034 36.0 53.043419 26.0 53.045479 20.0 53.047531 15.0 54.03397 10.0 54.04435 10.0 55.020069 15.0 55.023209 20.0 55.053589 10.0 55.058819 10.0 55.065109 10.0 56.046791 10.0 56.049961 15.0 56.053131 61.0 56.055241 26.0 56.061581 10.0 57.032879 20.0 57.033951 20.0 57.03714 15.0 57.038212 15.0 57.04034 10.0 58.032951 15.0 60.043839 46.0 60.047119 66.0 60.049309 51.0 60.051498 41.0 60.05587 15.0 61.02684 10.0 61.030151 51.0 61.033451 36.0 61.03677 20.0 68.047417 15.0 68.049759 41.0 68.053253 31.0 68.05674 15.0 69.033798 56.0 69.034973 56.0 69.037323 31.0 69.039673 26.0 69.043182 10.0 70.027283 15.0 70.030823 10.0 70.03318 15.0 70.066261 56.0 70.069809 31.0 70.070992 31.0 70.074532 10.0 70.076897 10.0 71.828377 10.0 71.83078 10.0 71.858299 10.0 72.022331 10.0 72.046303 380.0 72.051086 174.0 72.055878 37.0 72.059479 26.0 73.026154 10.0 73.028557 20.0 73.030983 31.0 77.037758 10.0 79.809174 10.0 80.045174 26.0 80.047691 26.0 80.051483 46.0 80.054008 51.0 80.056534 20.0 81.032051 10.0 81.033318 10.0 81.035873 26.0 83.011093 10.0 83.038109 10.0 84.04451 46.0 84.047096 36.0 84.049683 41.0 85.025726 46.0 85.029633 36.0 85.033539 31.0 86.061096 10.0 86.063713 10.0 96.03862 56.0 96.044159 168.0 96.048309 102.0 96.051071 56.0 96.053841 20.0 96.05661 10.0 96.059372 20.0 97.027527 26.0 97.033089 10.0 97.049767 15.0 97.055344 15.0 98.052254 10.0 98.053642 10.0 98.057838 51.0 98.063431 51.0 98.069023 20.0 100.034523 10.0 100.037338 10.0 102.055161 10.0 102.056587 10.0 103.042961 10.0 108.041611 15.0 108.044548 46.0 109.0299 15.0 114.05088 15.0 114.055397 20.0 114.058418 15.0 116.072357 10.0 126.048042 20.0 126.051224 56.0 126.052803 56.0 126.057564 61.0 126.063904 20.0 126.070236 20.0 127.037361 26.0 127.045311 10.0 138.959381 10.0 144.055725 20.0 144.060806 87.0 144.064209 56.0 144.067596 41.0 144.06929 41.0 144.070984 41.0 144.076065 20.0 161.577789 10.0 162.064438 20.0 162.069824 117.0 162.071625 117.0 162.075226 143.0 162.084198 36.0 162.087799 31.0 180.080582 15.0 180.082489 15.0 180.088165 31.0 180.091949 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720494 PEPMASS=371.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SN-GLYCEROL 3-PHOSPHATE BIS (CYCLOHEXYLAMMONIUM) [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720494 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720494 SCANS=172 71.088531 2.0 73.047867 23.0 73.055099 2.0 73.056313 2.0 73.061127 2.0 89.056847 6.0 89.060837 8.0 89.063507 8.0 89.067497 4.0 101.057922 2.0 109.06675 2.0 111.045258 2.0 111.046753 2.0 129.050034 2.0 129.051636 2.0 129.054855 3.0 129.056458 3.0 133.010498 4.0 133.012115 4.0 133.013748 4.0 133.018631 2.0 133.078873 2.0 133.083771 8.0 133.088654 6.0 133.091904 5.0 133.095169 3.0 147.061707 2.0 149.05249 2.0 177.103699 3.0 177.105576 3.0 177.111221 5.0 177.113098 5.0 177.124359 2.0 178.957092 2.0 178.958984 2.0 178.964645 5.0 178.96843 3.0 190.993454 2.0 192.976807 2.0 205.019257 2.0 207.002853 3.0 207.031296 2.0 207.035355 2.0 207.037384 2.0 222.928741 4.0 222.932953 4.0 222.939285 6.0 222.95192 2.0 238.874985 2.0 248.978775 4.0 248.981003 4.0 248.987686 3.0 248.992142 2.0 249.001053 5.0 250.951736 2.0 250.965164 17.0 250.971878 17.0 250.978577 7.0 265.012695 6.0 265.028778 2.0 265.168976 2.0 266.981171 2.0 266.985779 12.0 266.990417 21.0 266.997314 27.0 267.004242 17.0 267.00885 13.0 267.020386 3.0 281.042603 3.0 281.047333 8.0 281.054443 4.0 285.001465 2.0 327.199951 2.0 355.047485 4.0 355.05545 7.0 355.066101 23.0 355.071411 18.0 355.076752 12.0 355.087372 5.0 355.103333 4.0 371.074951 2.0 371.091278 3.0 371.099426 7.0 371.107605 2.0 371.115753 2.0 371.123901 2.0 371.137512 3.0 371.153839 3.0 371.170135 2.0 371.194611 2.0 371.205505 2.0 371.210938 5.0 371.21637 8.0 371.224548 4.0 371.22998 5.0 371.235413 7.0 371.243591 4.0 371.249023 2.0 371.317017 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720495 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-HYDROXY-L-PHENYLGLYCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1[C@@H](C(=O)O)N)O INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720495 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720495 SCANS=173 51.028278 20.0 77.035278 31.0 77.039001 61.0 77.041473 61.0 77.051392 20.0 95.042397 20.0 95.046516 61.0 95.049278 71.0 95.054779 31.0 123.042229 41.0 123.043793 41.0 123.048492 41.0 151.021957 20.0 151.032379 41.0 151.034103 41.0 151.037582 61.0 151.041046 51.0 151.046249 41.0 151.053192 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720496 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-SERINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720496 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720496 SCANS=174 56.052071 31.0 56.054192 15.0 56.056301 36.0 56.058411 10.0 59.861309 10.0 59.870041 16.0 59.89735 16.0 59.9203 11.0 60.047119 681.0 60.05806 27.0 60.06134 16.0 60.066811 16.0 70.027283 31.0 70.031998 41.0 70.03318 41.0 70.035553 15.0 70.040268 15.0 84.043213 15.0 84.045799 20.0 84.049683 10.0 84.05098 10.0 88.040642 107.0 88.047256 36.0 88.049919 10.0 102.053726 10.0 105.71682 10.0 106.040741 31.0 106.043648 41.0 106.049461 206.0 106.052368 196.0 106.062553 16.0 130.047821 26.0 130.051041 36.0 148.051132 10.0 148.054565 10.0 148.058014 10.0 148.061447 26.0 148.066589 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720497 PEPMASS=405.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720497 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720497 SCANS=175 69.034973 20.0 69.036148 20.0 69.03849 20.0 96.734352 20.0 97.023354 102.0 97.028923 174.0 97.0317 163.0 97.034477 82.0 97.040039 41.0 98.982597 20.0 178.947662 20.0 209.047028 20.0 227.066238 20.0 292.985382 20.0 405.011963 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720498 PEPMASS=260.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=D-GLUCOSAMINE 6-SULFATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=72361 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720498 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720498 SCANS=176 53.04137 7.0 53.044449 7.0 55.017979 7.0 55.020069 7.0 55.02216 14.0 55.05777 10.0 56.049961 17.0 56.052071 24.0 56.054192 20.0 56.062641 7.0 58.0308 7.0 60.046028 51.0 60.049309 37.0 60.051498 31.0 60.054779 7.0 61.030151 7.0 68.050919 17.0 68.053253 20.0 69.032631 7.0 69.034973 10.0 69.037323 17.0 69.039673 7.0 70.02964 10.0 70.061539 7.0 70.063904 10.0 70.065079 10.0 70.066261 10.0 70.067436 10.0 72.045097 95.0 72.053482 14.0 72.05468 14.0 72.057083 7.0 72.060677 7.0 73.030983 7.0 80.045174 7.0 80.051483 17.0 81.032051 14.0 81.037132 14.0 83.012383 7.0 84.03804 14.0 84.04451 44.0 84.048393 37.0 84.05098 7.0 84.052277 7.0 84.056152 10.0 85.025726 10.0 85.027031 10.0 85.029633 17.0 85.032227 14.0 85.034843 7.0 95.058907 7.0 96.04277 10.0 96.046921 10.0 96.04969 10.0 97.027527 14.0 97.028923 14.0 97.030296 14.0 97.051163 7.0 98.060631 27.0 98.066223 7.0 108.041611 7.0 108.043083 7.0 108.047478 10.0 109.026947 7.0 114.05088 10.0 114.053886 10.0 114.055397 10.0 122.974907 7.0 126.046463 7.0 126.049629 10.0 126.051224 10.0 126.054382 17.0 126.055969 17.0 126.059143 10.0 127.035767 14.0 127.043716 7.0 144.050644 7.0 144.054031 7.0 144.055725 7.0 144.064209 27.0 144.06929 14.0 144.072678 14.0 162.064438 14.0 162.068024 31.0 162.073425 75.0 162.080612 37.0 162.085999 24.0 166.007614 7.0 166.011246 7.0 166.018524 7.0 166.025803 7.0 206.006821 7.0 206.01088 7.0 224.013428 20.0 224.017654 10.0 224.021866 20.0 224.030319 7.0 241.276596 14.0 242.009521 7.0 242.011719 7.0 242.024902 119.0 242.029282 150.0 242.033676 214.0 242.057846 14.0 242.062225 7.0 260.033417 10.0 260.040253 17.0 260.042542 17.0 260.047089 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720499 PEPMASS=113.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=POTASSIUM SORBATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C/C=C/C=C/C(=O)[O-].[K+] INCHI=InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+; INCHIAUX=CHHHXKFHOYLYRE-STWYSWDKSA-M PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720499 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720499 SCANS=177 50.017872 14.0 50.019871 10.0 50.02187 14.0 50.022869 14.0 51.022228 7.0 51.023239 7.0 51.027279 10.0 51.029289 7.0 51.033329 7.0 53.00436 7.0 53.008469 7.0 53.03931 7.0 53.04137 10.0 53.042389 10.0 53.044449 10.0 55.01902 14.0 55.021118 27.0 55.023209 24.0 55.026348 17.0 55.934818 31.0 55.936932 37.0 55.937988 37.0 55.942211 14.0 55.943272 14.0 55.948551 7.0 55.9496 7.0 55.95488 7.0 57.03075 7.0 57.032879 24.0 57.035011 41.0 57.03714 54.0 57.03928 34.0 57.042469 20.0 57.044609 7.0 57.04887 7.0 57.937271 7.0 64.899834 7.0 65.040916 267.0 65.048889 41.0 65.052299 10.0 65.054581 7.0 66.050072 7.0 66.565048 7.0 66.874069 7.0 66.889076 7.0 67.018448 7.0 67.021912 7.0 67.056587 436.0 67.065826 46.0 67.071617 7.0 67.083183 4.0 69.032631 7.0 69.033798 7.0 69.036148 17.0 71.045692 17.0 71.050453 34.0 71.055206 24.0 71.057587 7.0 71.930107 112.0 71.93251 82.0 72.93811 17.0 72.940521 10.0 85.029633 7.0 85.063477 7.0 85.066093 10.0 85.06739 10.0 85.069992 20.0 85.072594 10.0 95.049278 174.0 95.060287 27.0 95.063042 7.0 113.053551 10.0 113.05806 48.0 113.061058 31.0 113.065559 20.0 113.07457 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720500 PEPMASS=139.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-HYDROXYBENZOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=135 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720500 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720500 SCANS=178 50.015881 16.0 50.017872 31.0 50.019871 27.0 50.022869 8.0 50.02486 10.0 51.021221 14.0 51.025261 39.0 51.027279 45.0 51.0303 20.0 51.03231 8.0 51.034328 14.0 55.01693 4.0 55.02216 4.0 57.937271 18.0 62.017818 4.0 65.035217 12.0 65.040916 80.0 65.043198 55.0 65.045471 29.0 65.048889 12.0 65.052299 4.0 66.048927 6.0 67.054283 8.0 67.057747 4.0 67.06237 4.0 67.063522 4.0 74.015053 6.0 77.032806 16.0 77.039001 141.0 77.046432 31.0 77.051392 12.0 77.053871 4.0 77.057587 4.0 93.024673 4.0 93.027397 10.0 93.032837 35.0 93.038292 22.0 93.041023 10.0 93.042374 10.0 93.046463 8.0 93.070976 4.0 94.03904 4.0 95.046516 55.0 95.052032 76.0 95.061661 8.0 95.086441 4.0 111.046753 4.0 120.95446 4.0 121.019676 16.0 121.024338 74.0 121.028999 76.0 121.044533 12.0 121.04763 4.0 122.018723 4.0 139.029282 6.0 139.032608 20.0 139.035934 35.0 139.039261 22.0 139.044266 14.0 139.049255 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720501 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TYRAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1CCN)O INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=5610 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720501 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720501 SCANS=179 50.00589 10.0 50.017872 383.0 50.022869 224.0 50.026859 59.0 50.032848 10.0 50.04084 10.0 50.047829 10.0 50.868069 10.0 50.87109 15.0 50.873112 20.0 50.876129 16.0 51.01416 22.0 51.02626 910.0 51.028278 833.0 51.034328 148.0 51.039379 51.0 51.044418 22.0 51.051479 10.0 51.061569 13.0 51.111 6.0 51.559071 10.0 52.03046 10.0 52.032501 10.0 52.034538 15.0 52.036579 10.0 53.00539 20.0 53.037251 10.0 53.04034 10.0 53.04137 10.0 53.042389 10.0 53.043419 10.0 53.044449 10.0 53.045479 10.0 53.046501 10.0 55.020069 46.0 55.023209 20.0 55.024261 20.0 55.027401 15.0 55.936932 15.0 55.937988 15.0 62.013371 15.0 62.018929 26.0 63.01902 10.0 63.023499 41.0 63.025742 46.0 63.027981 31.0 63.030231 10.0 63.033588 10.0 63.03471 10.0 64.845253 10.0 65.002213 10.0 65.003357 10.0 65.01815 10.0 65.03978 255.0 65.047752 68.0 65.050034 31.0 65.052299 36.0 66.044327 46.0 66.050072 51.0 66.052368 20.0 67.060059 10.0 73.012878 20.0 74.013832 20.0 74.016273 20.0 74.017479 20.0 74.019913 31.0 74.022331 15.0 75.021606 10.0 75.022827 10.0 75.024048 10.0 75.025269 10.0 75.028938 31.0 75.031387 10.0 76.033722 10.0 76.801277 15.0 76.803757 20.0 76.806236 10.0 76.808708 16.0 76.811188 10.0 77.015457 12.0 77.024132 12.0 77.030327 19.0 77.040237 2387.0 77.053871 63.0 77.057587 13.0 77.066261 12.0 77.115837 6.0 77.382591 10.0 77.391289 10.0 77.575188 10.0 77.598824 10.0 77.765541 15.0 77.862671 10.0 78.042137 15.0 78.04464 31.0 78.047127 51.0 78.052116 41.0 78.100769 10.0 78.216843 10.0 78.601837 10.0 79.055542 15.0 81.02951 15.0 81.034592 20.0 90.774231 10.0 90.775574 10.0 90.782303 10.0 90.794403 11.0 90.826691 11.0 90.938393 11.0 91.044769 17.0 91.056892 822.0 91.064972 72.0 91.066322 72.0 91.099998 6.0 91.192993 6.0 92.061852 10.0 93.032837 20.0 93.036926 26.0 93.069611 382.0 93.081871 63.0 93.084587 16.0 94.037666 41.0 94.040413 97.0 94.044518 77.0 94.052727 10.0 94.055473 10.0 95.050652 20.0 101.036636 15.0 102.042328 41.0 102.0466 87.0 102.05088 46.0 102.055161 10.0 102.745117 11.0 102.758003 11.0 102.81382 11.0 103.052994 588.0 103.055862 567.0 103.057297 567.0 103.068764 16.0 103.073059 11.0 103.357033 6.0 104.551643 10.0 105.044418 15.0 105.045868 15.0 106.042191 10.0 119.044693 10.0 120.689133 15.0 120.695328 10.0 120.794609 11.0 120.980858 11.0 121.042976 11.0 121.050743 17.0 121.063164 1150.0 121.066269 1255.0 121.080254 39.0 121.083359 17.0 121.181236 6.0 121.468887 10.0 121.496902 6.0 121.534248 10.0 121.679024 10.0 121.917389 10.0 122.318298 10.0 138.087112 15.0 138.092087 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720502 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CORTISOL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 INCHIAUX=JYGXADMDTFJGBT-CZFMHFDVSA-N PUBMED=657311 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720502 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720502 SCANS=180 55.017979 4.0 55.020069 4.0 55.025311 6.0 55.027401 4.0 57.068069 4.0 57.070202 6.0 57.07233 14.0 57.074459 18.0 57.076599 8.0 71.086151 10.0 71.087341 10.0 71.095673 4.0 73.02494 10.0 73.02977 25.0 73.034592 22.0 77.00679 4.0 85.099937 6.0 85.101242 6.0 85.102547 6.0 85.105148 4.0 85.107758 4.0 90.974739 4.0 99.11467 6.0 99.117493 4.0 99.118889 4.0 104.999573 22.0 105.003906 20.0 105.008263 12.0 105.011147 4.0 105.012604 4.0 113.136124 6.0 159.000626 4.0 169.191132 4.0 169.194809 4.0 169.198471 4.0 171.113541 4.0 177.017288 6.0 177.021042 10.0 177.026688 4.0 177.028564 4.0 195.025589 4.0 195.116287 4.0 241.210815 10.0 241.221786 8.0 241.230545 6.0 348.204834 4.0 363.0802 4.0 363.088287 4.0 363.112488 4.0 363.115173 4.0 363.147461 4.0 363.177063 6.0 363.179749 6.0 363.201263 6.0 363.214722 14.0 363.222778 25.0 363.228149 6.0 363.230865 6.0 363.244293 4.0 363.247009 4.0 363.25238 4.0 363.257751 4.0 363.263153 4.0 363.281982 4.0 363.290039 10.0 363.303497 6.0 363.311584 4.0 363.31427 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720503 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=XANTHURENIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=5699 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720503 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720503 SCANS=181 50.018871 126.0 50.026859 20.0 50.028851 10.0 50.030849 6.0 50.032848 3.0 50.87009 5.0 50.874111 5.0 50.902309 3.0 51.011139 5.0 51.0182 5.0 51.02626 452.0 51.037361 32.0 51.0424 8.0 51.044418 7.0 51.04744 4.0 51.050468 4.0 51.05249 4.0 52.020279 11.0 52.02232 12.0 52.025379 14.0 52.027409 3.0 53.00333 4.0 53.04034 4.0 53.044449 4.0 60.00119 3.0 61.00589 3.0 61.008091 6.0 61.0103 9.0 61.014709 5.0 61.015808 5.0 61.019119 3.0 62.015591 6.0 62.016701 6.0 62.018929 7.0 62.02227 6.0 63.020142 5.0 63.025742 25.0 63.030231 9.0 63.032471 7.0 64.021461 11.0 64.029373 3.0 64.033882 5.0 64.036148 4.0 65.024979 3.0 65.02726 5.0 65.029533 5.0 65.032951 3.0 65.038643 10.0 65.040916 11.0 65.044327 9.0 68.01017 10.0 68.013657 36.0 68.015991 58.0 68.021812 8.0 68.024139 4.0 68.027634 3.0 74.013832 5.0 74.015053 5.0 74.017479 7.0 75.017937 3.0 75.024048 20.0 75.026497 19.0 75.030159 12.0 75.032608 6.0 75.035049 4.0 76.020187 12.0 76.021423 12.0 76.02388 6.0 76.028801 7.0 76.031273 4.0 76.034958 5.0 76.801277 7.0 76.805 14.0 76.807472 8.0 76.809937 6.0 76.824791 3.0 76.854492 3.0 77.004311 3.0 77.040237 1229.0 77.056343 11.0 77.060066 3.0 77.067497 6.0 77.072456 3.0 77.089813 3.0 77.520493 3.0 77.750603 3.0 77.768028 4.0 78.03466 64.0 78.03965 36.0 78.045883 9.0 78.048378 4.0 78.124474 3.0 78.181877 3.0 87.021057 5.0 87.025009 7.0 87.027641 6.0 88.012833 4.0 88.018127 31.0 88.020767 30.0 88.027397 7.0 89.039528 4.0 91.013786 7.0 91.016479 7.0 91.019173 11.0 92.021217 3.0 92.023933 3.0 92.026642 7.0 92.02935 3.0 93.03421 5.0 102.026642 5.0 102.032341 36.0 102.035187 46.0 102.038048 36.0 102.043747 4.0 102.045181 4.0 103.042961 7.0 103.724747 3.0 103.733383 3.0 103.739128 4.0 104.036957 4.0 104.049927 389.0 104.062889 23.0 104.067207 4.0 104.070084 3.0 104.710472 4.0 104.986557 3.0 105.034286 212.0 105.047318 16.0 105.053101 3.0 105.05455 3.0 106.032013 3.0 114.032791 30.0 114.035797 23.0 114.046356 3.0 119.007729 9.0 119.010811 10.0 119.013893 8.0 119.02005 6.0 130.015625 4.0 130.026886 52.0 130.031723 42.0 130.039764 15.0 130.042984 10.0 130.047821 4.0 130.049423 4.0 131.036514 4.0 131.625381 6.0 131.628616 11.0 131.631851 29.0 131.635101 30.0 131.638336 21.0 131.641571 18.0 131.644821 15.0 131.654526 4.0 131.662628 4.0 131.704742 4.0 131.711227 4.0 131.716095 3.0 131.732285 3.0 131.970566 3.0 132.024094 4.0 132.043564 3464.0 132.071136 3.0 132.076004 5.0 132.27562 3.0 132.576157 3.0 132.60379 4.0 132.610291 3.0 132.616791 3.0 132.831467 3.0 132.891663 3.0 132.899811 3.0 133.023514 6.0 133.028397 7.0 133.04306 4.0 133.049561 4.0 133.054459 4.0 133.057709 3.0 133.069107 3.0 133.098419 3.0 133.122849 3.0 133.127731 3.0 133.13588 3.0 133.350967 3.0 133.566238 3.0 133.584183 3.0 133.664139 3.0 133.7229 3.0 133.882935 3.0 134.041412 3.0 134.154205 3.0 134.46669 3.0 142.021317 3.0 159.536865 29.0 159.542206 29.0 159.545776 34.0 159.549347 17.0 159.556473 8.0 159.560043 4.0 159.563614 4.0 159.617111 3.0 159.618896 3.0 159.622467 6.0 159.626022 6.0 159.633163 4.0 159.634949 4.0 159.636734 4.0 159.642075 4.0 159.64743 3.0 159.891891 3.0 159.997223 4.0 160.038284 3164.0 160.113297 3.0 160.222275 3.0 160.329514 3.0 160.408173 4.0 160.481476 3.0 160.538712 3.0 160.567337 3.0 160.615631 3.0 160.669312 3.0 160.71405 3.0 160.769531 3.0 160.81427 3.0 160.817856 3.0 160.837555 3.0 160.855453 3.0 160.860825 3.0 160.928864 3.0 161.038132 3.0 161.054245 4.0 161.070374 3.0 161.088287 5.0 161.129501 3.0 161.136673 3.0 161.215515 3.0 161.308746 3.0 161.310532 3.0 161.403778 3.0 161.588547 3.0 161.615479 3.0 161.728546 4.0 162.051849 3.0 162.068024 3.0 162.148911 3.0 162.710236 3.0 178.049911 131.0 178.063095 18.0 178.066864 5.0 178.07251 4.0 187.44191 4.0 187.447708 8.0 187.455444 4.0 187.544357 6.0 188.012482 6.0 188.033783 562.0 188.057007 10.0 205.3974 8.0 205.401459 7.0 205.407516 7.0 206.021011 4.0 206.043289 861.0 206.065582 25.0 206.071671 7.0 206.075714 3.0 206.077744 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720504 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=MELATONIN [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720504 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720504 SCANS=182 50.017872 51.0 50.02087 66.0 50.02486 26.0 51.02626 153.0 51.028278 143.0 51.03231 61.0 51.035339 26.0 52.029449 26.0 52.031479 46.0 52.03352 31.0 52.036579 36.0 54.036049 20.0 54.037079 20.0 62.014481 20.0 62.017818 36.0 63.020142 36.0 63.023499 102.0 63.027981 92.0 63.031349 36.0 63.03471 20.0 64.030487 26.0 64.032753 31.0 65.035217 31.0 65.038643 107.0 65.042053 174.0 65.044327 66.0 65.045471 66.0 65.047752 41.0 75.022827 20.0 75.024048 20.0 75.025269 20.0 75.026497 20.0 76.027573 36.0 76.034958 36.0 77.040237 1190.0 77.060066 17.0 78.03466 128.0 78.047127 591.0 78.059601 39.0 79.04425 77.0 79.046761 46.0 79.053032 31.0 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175.088058 20.0 175.177734 26.0 175.183334 20.0 175.265549 31.0 175.385178 26.0 175.647003 26.0 175.66571 20.0 175.796707 31.0 176.113174 20.0 176.182495 20.0 176.927155 20.0 180.082489 20.0 183.061279 112.0 183.068924 123.0 183.074646 51.0 186.049103 46.0 186.052963 46.0 186.056808 71.0 186.060654 31.0 188.105408 66.0 191.077362 20.0 191.104675 20.0 191.110535 56.0 191.114441 77.0 191.118332 66.0 191.122238 66.0 198.077332 36.0 198.091248 230.0 198.099182 51.0 198.101181 51.0 198.107132 20.0 201.06868 20.0 201.074692 31.0 201.07869 36.0 204.090515 26.0 204.092545 26.0 204.098587 46.0 204.102615 61.0 204.108673 20.0 215.109375 20.0 215.117645 36.0 215.43248 16.0 216.098099 990.0 216.102249 903.0 233.110962 79.0 233.126053 753.0 233.138992 175.0 233.143295 85.0 233.149765 26.0 233.151917 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720505 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=KYNURENIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720505 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720505 SCANS=183 50.013882 7.0 50.015881 11.0 50.017872 16.0 50.02187 16.0 50.023861 6.0 50.02586 4.0 51.02425 30.0 51.027279 40.0 51.0303 16.0 51.03231 9.0 51.034328 7.0 60.000099 6.0 60.00338 8.0 60.008839 5.0 61.004791 17.0 61.006989 34.0 61.009201 52.0 61.018021 8.0 62.017818 139.0 62.02449 26.0 62.026711 15.0 62.832008 5.0 62.835369 10.0 63.025742 902.0 63.041439 7.0 63.043671 9.0 63.048161 7.0 63.0504 7.0 64.016937 31.0 64.021461 50.0 64.027107 9.0 64.030487 6.0 65.040916 98.0 65.048889 10.0 65.051163 9.0 66.03286 7.0 66.036308 11.0 66.039749 5.0 66.042038 4.0 68.01017 5.0 68.012497 8.0 68.014816 13.0 68.017151 17.0 73.009262 10.0 73.014076 6.0 74.017479 21.0 74.022331 4.0 74.024773 5.0 75.010597 6.0 75.016708 5.0 75.024048 93.0 75.033829 9.0 75.037498 4.0 76.017723 12.0 76.021423 10.0 76.028801 4.0 77.034042 4.0 77.040237 28.0 77.045197 9.0 77.048912 5.0 87.010521 5.0 87.023689 4.0 88.01548 19.0 88.018127 26.0 88.020767 22.0 88.030037 4.0 88.765343 41.0 88.767998 44.0 88.770653 27.0 88.773323 12.0 88.775978 12.0 88.778633 5.0 88.781303 5.0 88.81189 5.0 88.814552 5.0 88.817207 7.0 88.821213 5.0 89.039528 3870.0 89.062172 6.0 89.064827 13.0 89.068832 4.0 89.074173 7.0 89.092819 4.0 89.419563 4.0 89.422234 5.0 89.426239 4.0 89.442261 4.0 89.450272 4.0 89.48098 4.0 89.506363 4.0 89.615898 4.0 89.674713 4.0 89.692093 4.0 89.720169 4.0 89.752258 5.0 89.756271 4.0 89.808441 5.0 89.938248 4.0 89.982437 4.0 90.034668 148.0 90.046722 11.0 90.06012 4.0 91.054199 4.0 98.011711 13.0 98.014511 33.0 98.017303 27.0 98.022903 6.0 98.025688 6.0 99.005081 11.0 99.009293 27.0 99.0121 26.0 99.023338 50.0 99.027557 33.0 99.030357 12.0 100.018982 101.0 100.02887 11.0 101.038063 87.0 101.04657 16.0 101.050827 6.0 115.041992 7.0 115.684868 10.0 115.687897 14.0 115.692459 18.0 115.70005 10.0 115.701569 10.0 115.712196 4.0 115.753197 6.0 115.757759 7.0 116.049553 2130.0 116.067802 21.0 116.070847 9.0 116.076927 5.0 116.805061 4.0 116.989738 4.0 117.032494 37.0 117.075256 4.0 123.010918 4.0 126.033783 47.0 126.038544 33.0 126.049629 4.0 129.038818 10.0 129.045227 20.0 129.050034 4.0 129.053238 5.0 143.037567 4.0 143.593552 53.0 143.596939 57.0 143.618927 5.0 143.622314 4.0 143.624008 4.0 143.627396 5.0 143.666306 4.0 143.669693 7.0 143.673065 10.0 143.678146 10.0 143.681534 6.0 143.684921 7.0 143.689987 5.0 143.70015 4.0 144.043869 6704.0 144.357483 4.0 144.469437 6.0 144.539017 5.0 144.544113 4.0 144.559387 4.0 144.561081 4.0 144.572952 4.0 144.576355 5.0 144.603516 4.0 144.605209 4.0 144.606903 4.0 144.610306 6.0 144.613693 4.0 144.62558 6.0 144.630676 5.0 144.654449 5.0 144.659531 5.0 144.669724 4.0 144.67482 4.0 144.676514 4.0 144.6884 4.0 144.690094 4.0 144.698593 4.0 144.715576 5.0 144.71727 5.0 144.73085 4.0 144.766525 6.0 144.768219 6.0 144.792007 4.0 144.798798 5.0 144.803894 4.0 144.812378 5.0 144.814087 5.0 144.819183 4.0 144.875244 4.0 144.887146 6.0 144.89563 4.0 144.897339 4.0 144.909225 5.0 144.926224 5.0 144.944916 5.0 144.950012 5.0 144.980606 4.0 144.997604 4.0 145.014603 5.0 145.016312 5.0 145.021408 4.0 145.028214 4.0 145.035004 8.0 145.038406 4.0 145.043503 8.0 145.048615 4.0 145.053711 4.0 145.067307 5.0 145.082611 5.0 145.08432 5.0 145.089417 4.0 145.111526 4.0 145.116623 4.0 145.120026 4.0 145.121719 4.0 145.126831 5.0 145.131927 4.0 145.172745 4.0 145.177841 4.0 145.182953 4.0 145.193161 4.0 145.210159 4.0 145.213562 4.0 145.216965 4.0 145.247589 4.0 145.249298 4.0 145.266312 4.0 145.274811 4.0 145.279922 4.0 145.290131 4.0 145.363312 4.0 145.366714 5.0 145.581238 7.0 145.632339 4.0 145.666412 5.0 145.671524 4.0 145.772064 4.0 145.830017 4.0 145.841949 4.0 145.966431 4.0 146.036362 4.0 146.102905 5.0 146.106323 5.0 146.119965 5.0 146.246277 4.0 146.377747 4.0 146.388 4.0 146.577637 4.0 148.906036 5.0 154.038071 16.0 154.043335 9.0 154.046829 10.0 154.050339 6.0 162.039276 8.0 162.051849 196.0 162.05545 188.0 162.071625 10.0 162.075226 6.0 171.497849 6.0 171.505234 6.0 171.508942 5.0 171.518188 4.0 172.019562 6.0 172.038086 733.0 172.058441 20.0 189.449524 5.0 189.459229 10.0 189.46701 4.0 190.027039 4.0 190.050385 982.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720506 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRYPTAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CCN INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=1150 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720506 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720506 SCANS=184 50.01688 71.0 50.018871 85.0 50.02187 37.0 50.02586 27.0 51.02425 157.0 51.027279 136.0 51.029289 109.0 51.03635 24.0 52.023338 10.0 61.006989 17.0 61.0103 20.0 62.013371 34.0 62.017818 44.0 62.020039 34.0 62.02338 14.0 63.026859 225.0 63.030231 65.0 63.03471 14.0 63.039188 10.0 64.028236 14.0 64.031616 41.0 64.035011 17.0 64.037277 10.0 64.039543 14.0 65.03978 338.0 65.051163 17.0 65.054581 14.0 65.056847 10.0 66.031723 14.0 66.034012 17.0 66.037453 24.0 66.042038 14.0 67.041557 20.0 67.04734 27.0 67.051964 10.0 74.010193 10.0 74.012619 20.0 74.017479 41.0 74.022331 24.0 75.024048 95.0 75.026497 85.0 75.031387 20.0 75.033829 10.0 75.035049 10.0 76.030029 31.0 76.031273 31.0 77.039001 491.0 78.033417 14.0 78.037163 10.0 78.040894 17.0 78.045883 31.0 78.047127 31.0 78.049629 37.0 78.052116 24.0 79.056801 10.0 87.022377 14.0 87.025009 27.0 88.030037 10.0 88.765343 10.0 88.767998 14.0 88.771988 10.0 89.039528 774.0 89.054176 19.0 89.056847 10.0 90.03199 14.0 90.038689 42.0 90.046722 353.0 90.056099 56.0 90.775574 14.0 90.787682 10.0 91.054199 772.0 91.066322 70.0 93.055992 10.0 93.058723 14.0 98.014511 14.0 98.020103 10.0 101.032379 20.0 101.036636 58.0 101.039467 65.0 101.040894 65.0 101.047989 14.0 102.033768 14.0 102.042328 44.0 102.0466 61.0 102.053726 27.0 103.048698 37.0 103.052994 85.0 103.057297 58.0 103.068764 14.0 104.045609 17.0 104.049927 31.0 105.064667 10.0 113.035553 14.0 113.040047 20.0 114.034302 10.0 114.043343 14.0 114.044853 14.0 114.046356 14.0 114.694023 10.0 114.701569 14.0 114.704597 14.0 115.041992 23.0 115.054108 1483.0 115.072273 24.0 115.075302 8.0 116.040443 24.0 116.049553 190.0 116.054123 87.0 116.061722 174.0 116.069328 41.0 116.69371 10.0 116.699806 10.0 116.704391 10.0 116.712013 10.0 117.056931 602.0 117.067619 565.0 117.070679 575.0 117.079842 67.0 117.084427 15.0 117.085953 15.0 118.062523 31.0 118.06559 65.0 118.068657 27.0 126.044884 123.0 126.049629 75.0 126.052803 31.0 126.66214 10.0 127.054863 704.0 127.062813 173.0 127.067589 46.0 127.072357 14.0 128.049713 381.0 128.057693 106.0 128.062485 92.0 128.07048 20.0 128.073669 14.0 129.042023 10.0 129.050034 27.0 129.053238 65.0 129.054855 65.0 129.05806 65.0 129.064468 41.0 130.05748 14.0 130.062302 27.0 130.065521 37.0 130.070358 20.0 130.073578 10.0 132.072754 10.0 132.076004 17.0 132.080872 41.0 132.088974 14.0 140.0448 20.0 140.04982 44.0 140.058167 10.0 141.047256 10.0 141.052292 41.0 141.055634 75.0 141.064026 24.0 141.621216 10.0 142.053284 34.0 142.058334 167.0 142.065063 354.0 142.0802 14.0 142.083572 14.0 142.6259 20.0 142.630966 27.0 142.636017 24.0 142.644455 10.0 143.071335 1600.0 143.089905 59.0 143.098343 8.0 143.624008 20.0 143.627396 24.0 143.632462 34.0 143.639236 24.0 143.644302 10.0 143.645996 10.0 143.654465 10.0 143.708603 10.0 143.710297 10.0 143.954086 8.0 144.008301 18.0 144.081146 3689.0 144.691803 10.0 144.71727 10.0 145.44841 10.0 155.052414 10.0 155.057678 24.0 155.062958 17.0 155.066467 10.0 161.099045 10.0 161.104416 14.0 161.108002 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720507 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720507 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720507 SCANS=185 50.018871 136.0 50.027859 31.0 50.87109 17.0 51.02626 386.0 51.029289 307.0 51.038368 28.0 51.0424 11.0 52.01825 10.0 52.021301 10.0 52.02232 10.0 52.023338 10.0 52.028431 10.0 61.006989 10.0 61.012501 14.0 62.015591 14.0 62.017818 14.0 62.021149 14.0 63.023499 51.0 63.025742 48.0 63.031349 17.0 63.033588 10.0 63.035831 10.0 64.031616 31.0 64.035011 24.0 65.038643 10.0 74.015053 24.0 74.019913 10.0 75.022827 51.0 75.025269 44.0 75.028938 20.0 76.022636 10.0 76.032494 17.0 76.803757 24.0 76.807472 10.0 76.922569 8.0 77.040237 1826.0 77.050148 97.0 77.053871 53.0 77.057587 8.0 78.03466 14.0 78.03965 14.0 78.04464 10.0 78.405457 10.0 89.030197 17.0 89.039528 227.0 89.052849 14.0 90.042702 51.0 90.048073 106.0 90.050743 88.0 90.053421 34.0 90.058777 10.0 91.052849 10.0 101.033798 17.0 101.038063 51.0 101.042313 24.0 101.043732 24.0 101.047989 14.0 102.029503 10.0 102.030907 10.0 102.033768 14.0 102.036621 17.0 102.045181 92.0 102.048027 99.0 102.056587 14.0 102.059441 10.0 102.733673 14.0 102.735107 14.0 102.74369 14.0 103.042961 19.0 103.052994 1079.0 103.055862 1027.0 103.068764 34.0 103.461807 8.0 103.792343 10.0 104.047043 71.0 104.049927 58.0 104.052803 48.0 104.057129 20.0 104.060013 17.0 104.062889 10.0 105.041527 10.0 117.053879 85.0 117.056931 99.0 117.061523 54.0 117.072197 14.0 128.04332 160.0 128.049713 262.0 128.062485 20.0 128.065689 10.0 129.038818 10.0 129.050034 14.0 129.051636 14.0 129.054855 17.0 129.059662 14.0 129.062866 14.0 129.656921 44.0 129.660141 58.0 129.664963 41.0 129.669785 31.0 129.673004 14.0 129.676208 14.0 129.677826 14.0 129.692291 10.0 129.706757 8.0 129.729263 14.0 129.746964 14.0 129.84024 8.0 129.864365 8.0 129.997925 8.0 130.017242 8.0 130.020447 8.0 130.063919 5964.0 130.088074 13.0 130.110611 8.0 130.508636 10.0 130.531219 10.0 130.845901 10.0 131.013901 17.0 131.054291 10.0 131.063995 27.0 131.068832 31.0 131.073685 20.0 131.083389 10.0 131.104401 10.0 131.384171 10.0 131.847351 10.0 132.087357 10.0 134.061035 10.0 158.049728 10.0 158.053284 24.0 158.058609 37.0 158.062149 27.0 158.065704 10.0 176.055099 14.0 176.058853 48.0 176.066345 225.0 176.07196 289.0 176.075699 177.0 176.081329 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720508 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CAFFEIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1/C=C\C(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=1549111 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720508 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720508 SCANS=186 50.01688 20.0 50.022869 26.0 51.025261 56.0 51.027279 51.0 51.029289 51.0 51.03231 26.0 51.035339 10.0 51.03635 10.0 53.00642 10.0 53.944771 10.0 55.021118 15.0 55.027401 10.0 61.006989 36.0 61.012501 46.0 62.01226 20.0 62.018929 117.0 62.021149 107.0 62.02449 51.0 62.028931 10.0 62.030048 10.0 62.7593 11.0 62.834251 16.0 63.017899 11.0 63.02462 659.0 63.04031 16.0 63.049278 10.0 63.064968 10.0 65.038643 31.0 65.040916 56.0 65.043198 46.0 65.046608 26.0 65.050034 26.0 65.829979 10.0 68.996277 10.0 76.802521 15.0 76.81366 10.0 77.035278 129.0 77.040237 301.0 77.048912 31.0 77.052628 10.0 78.049629 10.0 79.051781 77.0 79.055542 66.0 79.058052 66.0 79.063072 10.0 86.012642 10.0 88.76268 10.0 88.766663 16.0 88.817207 11.0 88.818542 11.0 88.870438 11.0 89.039528 1399.0 89.052849 64.0 89.056847 11.0 89.059509 6.0 89.062172 10.0 89.415558 10.0 89.702782 10.0 91.051498 20.0 91.054199 51.0 91.059593 15.0 93.028763 10.0 93.031487 15.0 93.03421 31.0 93.036926 15.0 93.038292 15.0 107.0476 77.0 107.050522 87.0 107.053436 66.0 107.062202 10.0 111.04377 20.0 116.66169 10.0 116.754707 10.0 116.760818 10.0 116.80201 10.0 117.034019 415.0 117.040131 123.0 117.046242 48.0 117.049294 21.0 119.049309 15.0 134.038147 10.0 134.625519 10.0 134.630432 10.0 134.656647 10.0 135.04187 469.0 135.046799 405.0 135.061554 10.0 136.044403 10.0 136.052628 15.0 136.055923 10.0 139.037598 20.0 144.640854 10.0 145.026505 398.0 145.029907 346.0 152.064636 10.0 162.526627 16.0 162.530212 20.0 162.537415 21.0 162.546417 10.0 162.586014 10.0 163.020096 21.0 163.038132 903.0 163.054352 86.0 163.061554 10.0 181.042313 31.0 181.049911 15.0 181.053711 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720509 PEPMASS=243.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=LUMICHROME [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=5326566 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720509 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720509 SCANS=187 50.019871 4.0 50.02087 4.0 50.035851 2.0 51.021221 4.0 51.027279 21.0 51.0303 13.0 51.033329 7.0 51.038368 2.0 51.040379 2.0 52.01825 2.0 55.936932 2.0 63.020142 2.0 63.022381 2.0 63.025742 5.0 63.030231 2.0 63.031349 2.0 65.037514 4.0 65.042053 10.0 65.045471 3.0 65.046608 3.0 66.036308 2.0 74.015053 2.0 75.019157 2.0 75.024048 8.0 75.026497 5.0 76.017723 2.0 76.801277 2.0 77.039001 140.0 77.048912 16.0 77.057587 3.0 77.073692 2.0 78.038406 2.0 78.047127 4.0 78.049629 5.0 78.053368 2.0 89.040863 16.0 89.044853 10.0 89.048851 3.0 89.050194 3.0 90.034668 4.0 90.0494 2.0 91.051498 36.0 91.054199 49.0 91.060928 19.0 91.063622 8.0 91.066322 5.0 92.049667 2.0 99.023338 2.0 100.01757 2.0 100.018982 2.0 101.035217 5.0 101.038063 9.0 101.040894 6.0 101.043732 7.0 101.049408 2.0 102.030907 8.0 102.035187 8.0 102.038048 7.0 102.042328 10.0 102.0466 10.0 102.049454 9.0 102.058006 2.0 103.030067 2.0 103.044403 7.0 103.054428 104.0 103.061592 35.0 103.065903 11.0 103.084534 2.0 103.708939 2.0 104.045609 9.0 104.048477 28.0 104.052803 12.0 104.054237 12.0 104.060013 3.0 105.045868 3.0 105.047318 3.0 105.067574 2.0 105.071907 2.0 106.949768 2.0 115.037453 2.0 115.695503 2.0 116.037392 3.0 116.049553 61.0 116.054123 26.0 116.061722 5.0 116.06324 5.0 116.067802 2.0 117.050819 11.0 117.053879 9.0 117.056931 8.0 117.059982 7.0 117.066093 4.0 117.070679 3.0 118.050247 2.0 118.054863 4.0 118.057922 12.0 118.064056 42.0 118.067123 42.0 118.079399 2.0 118.603058 2.0 119.058563 2.0 120.080421 2.0 126.027443 2.0 126.030609 3.0 126.033783 4.0 126.036949 3.0 127.04213 2.0 127.048492 2.0 128.049713 26.0 128.052902 11.0 128.056091 9.0 128.059296 4.0 129.035599 2.0 129.038818 5.0 129.042023 14.0 129.046829 10.0 129.054855 5.0 129.05806 5.0 129.059662 5.0 129.064468 4.0 129.070892 2.0 130.038162 5.0 130.042984 3.0 130.046204 5.0 130.051041 5.0 130.055862 12.0 130.063919 46.0 130.068756 45.0 130.073578 7.0 130.076797 6.0 131.055908 2.0 131.065613 2.0 131.073685 2.0 131.07692 2.0 131.081772 2.0 132.058151 2.0 132.069519 2.0 134.899185 2.0 141.0439 3.0 141.067368 2.0 142.043182 3.0 142.046555 7.0 142.049911 10.0 142.056641 9.0 142.060013 2.0 142.061691 2.0 143.046005 3.0 143.049377 3.0 143.05275 7.0 143.061203 19.0 143.067947 11.0 144.627274 3.0 144.63237 2.0 145.058807 3.0 145.075806 117.0 145.086014 26.0 145.089417 14.0 145.096222 3.0 153.034042 3.0 153.037537 5.0 153.044525 12.0 153.048019 12.0 153.058502 3.0 154.038071 2.0 155.059448 3.0 155.064713 2.0 156.043625 7.0 156.04715 6.0 156.050674 14.0 156.054214 22.0 156.059494 16.0 156.066559 6.0 157.048615 3.0 157.061005 34.0 157.064545 38.0 157.07338 17.0 157.07869 15.0 157.08577 3.0 157.08931 2.0 169.064453 2.0 169.538345 2.0 170.053391 2.0 170.06813 120.0 170.071808 127.0 170.084686 17.0 170.088379 7.0 170.092056 2.0 170.093903 2.0 171.082153 2.0 171.087692 2.0 171.544067 3.0 171.549606 2.0 171.553314 3.0 171.558853 2.0 171.562561 3.0 172.086227 343.0 172.108444 6.0 172.113998 2.0 173.070953 2.0 173.556 2.0 182.056107 2.0 182.058014 2.0 182.059921 2.0 182.067535 14.0 182.07135 8.0 182.077057 4.0 182.078964 4.0 197.069351 3.0 197.07132 3.0 197.075287 7.0 197.079254 7.0 197.081238 7.0 197.085205 6.0 197.089157 4.0 197.091141 4.0 197.444061 2.0 197.448029 5.0 197.451996 7.0 197.45993 3.0 197.551193 3.0 197.684143 3.0 197.91246 2.0 197.952194 2.0 198.063431 405.0 198.081314 48.0 199.085907 3.0 199.08989 2.0 199.095856 5.0 199.099838 5.0 199.103821 3.0 199.454559 2.0 200.077057 49.0 200.083054 48.0 200.093033 9.0 200.097031 9.0 202.070786 2.0 216.064896 3.0 216.075272 3.0 216.079422 5.0 216.087723 2.0 225.062607 3.0 225.066849 2.0 225.071091 3.0 225.075317 6.0 225.079559 5.0 225.08168 5.0 226.052704 14.0 226.056946 14.0 226.069687 2.0 226.073929 3.0 242.314865 3.0 242.321457 5.0 242.328064 2.0 242.336853 6.0 242.341248 3.0 242.473114 2.0 242.972351 2.0 243.000961 2.0 243.040573 2.0 243.086792 547.0 243.111008 19.0 243.119812 6.0 243.126404 3.0 243.137421 2.0 243.177032 2.0 244.00766 2.0 244.367218 2.0 245.489532 2.0 245.803696 2.0 250.337143 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720510 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-PHENYLALANINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=74839 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720510 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720510 SCANS=188 50.018871 112.0 50.02087 95.0 50.022869 78.0 50.027859 14.0 50.028851 14.0 50.02985 14.0 51.02626 373.0 51.035339 75.0 51.038368 18.0 51.040379 10.0 51.043411 14.0 51.056519 10.0 53.03931 14.0 53.04137 14.0 53.043419 10.0 53.044449 10.0 63.02462 10.0 63.026859 10.0 65.040916 153.0 65.048889 20.0 74.022331 10.0 75.027718 10.0 76.801277 17.0 76.803757 34.0 76.809937 41.0 76.817368 10.0 76.847069 10.0 76.85202 14.0 76.861923 8.0 76.99192 8.0 77.040237 2817.0 77.052628 57.0 77.057587 13.0 77.069977 10.0 77.49688 10.0 78.048378 34.0 79.054291 374.0 79.056801 357.0 79.065582 39.0 79.07061 11.0 80.043907 14.0 80.048958 37.0 80.052742 44.0 80.055267 27.0 90.828033 11.0 91.055542 996.0 92.046959 14.0 92.048309 14.0 92.049667 14.0 92.055077 14.0 93.053268 17.0 93.054626 17.0 93.058723 33.0 93.070976 539.0 93.079147 76.0 94.063683 24.0 94.066422 24.0 94.06916 34.0 94.071899 10.0 95.047897 10.0 101.039467 14.0 102.045181 116.0 102.048027 129.0 102.056587 24.0 102.059441 17.0 102.730812 10.0 102.733673 31.0 102.736526 31.0 102.740829 34.0 102.747993 14.0 102.802368 10.0 102.849602 8.0 102.936951 8.0 102.999977 12.0 103.054428 4060.0 103.074493 13.0 103.077362 20.0 103.513512 17.0 103.78083 10.0 103.887283 10.0 103.926117 10.0 104.047043 10.0 104.048477 10.0 104.052803 14.0 104.057129 10.0 105.042976 10.0 105.045868 14.0 105.050209 17.0 105.057442 20.0 105.061783 14.0 105.067574 10.0 105.069023 10.0 105.070473 10.0 105.071907 10.0 105.073357 10.0 107.043221 31.0 107.049057 112.0 107.050522 112.0 107.057823 31.0 117.053879 20.0 117.056931 27.0 117.059982 14.0 118.062523 133.0 118.064056 133.0 118.06559 133.0 118.074791 20.0 119.072418 89.0 119.073959 89.0 119.080116 31.0 119.707909 82.0 119.710999 71.0 119.714088 89.0 119.717171 34.0 119.720261 17.0 119.721809 17.0 119.72644 20.0 119.772789 17.0 119.775879 27.0 119.778969 27.0 119.782059 14.0 119.785149 10.0 119.964432 9.0 120.001541 8.0 120.009277 9.0 120.080421 8241.0 120.10363 20.0 120.108269 11.0 120.351288 10.0 120.447319 10.0 120.487602 10.0 120.529442 10.0 120.596092 10.0 120.597649 10.0 120.630203 14.0 120.653458 14.0 120.675171 10.0 120.681374 10.0 120.699982 10.0 120.706177 10.0 120.726349 10.0 120.737213 14.0 120.805473 10.0 120.820976 10.0 120.827187 10.0 120.862877 17.0 120.875298 10.0 120.883057 10.0 120.918747 14.0 120.929626 17.0 120.957573 14.0 120.965332 10.0 120.976196 10.0 120.979301 10.0 121.04763 10.0 121.063164 14.0 121.066269 14.0 121.07093 10.0 121.103554 10.0 121.140839 14.0 121.151718 10.0 121.182793 10.0 121.265167 10.0 121.325813 10.0 121.383339 10.0 121.384903 10.0 121.626083 10.0 123.928543 10.0 130.063919 14.0 130.067139 10.0 131.044601 119.0 131.047836 197.0 131.051056 143.0 131.054291 75.0 131.06076 17.0 131.063995 20.0 144.077759 10.0 148.07518 24.0 149.047318 14.0 149.055939 129.0 149.059387 129.0 161.590347 10.0 162.015915 10.0 162.0896 490.0 162.100372 100.0 162.11116 10.0 165.567749 14.0 165.571381 21.0 165.578644 10.0 165.582275 10.0 165.611343 14.0 166.069458 14.0 166.085831 1213.0 166.104019 36.0 190.077637 14.0 190.081528 44.0 190.085419 31.0 190.08931 24.0 190.093201 20.0 208.080704 10.0 208.088852 48.0 208.092926 58.0 208.09903 61.0 208.107178 20.0 208.109207 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720511 PEPMASS=204.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRYPTOPHANAMIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) INCHIAUX=JLSKPBDKNIXMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720511 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720511 SCANS=189 50.01495 113.0 50.016941 123.0 50.01894 287.0 50.75946 21.0 50.884251 21.0 50.92857 21.0 50.969879 21.0 51.02734 678.0 51.033401 153.0 54.03508 102.0 54.0382 92.0 54.040272 41.0 54.044418 31.0 55.020149 61.0 55.023289 61.0 55.02853 31.0 55.03376 31.0 56.050041 31.0 61.01038 41.0 62.012341 31.0 62.016788 71.0 62.017899 71.0 62.019009 71.0 62.02124 31.0 62.02235 31.0 62.027908 21.0 62.836571 21.0 62.880219 21.0 63.025829 352.0 63.028069 319.0 63.032551 86.0 63.035919 32.0 63.040401 32.0 64.031723 41.0 64.035103 61.0 64.845337 21.0 65.006859 21.0 65.008003 21.0 65.030762 21.0 65.033043 22.0 65.035316 65.0 65.039871 686.0 65.042137 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145.20694 34.0 145.560989 31.0 146.053604 61.0 146.057022 41.0 146.060425 51.0 155.054352 61.0 155.057877 71.0 155.061386 51.0 155.06842 31.0 156.061447 41.0 156.066742 82.0 156.072037 41.0 156.075562 51.0 157.066498 133.0 157.071808 286.0 157.075348 327.0 157.080658 143.0 157.084198 73.0 157.096573 21.0 157.81398 21.0 158.032181 21.0 158.051697 21.0 158.081879 597.0 158.092514 224.0 158.096069 85.0 158.101395 31.0 158.591675 103.0 158.59523 123.0 158.598785 93.0 158.604111 71.0 158.607666 41.0 158.611221 31.0 158.616562 31.0 158.678787 41.0 158.717911 24.0 158.936737 23.0 158.979462 48.0 158.991913 24.0 158.997253 24.0 159.034637 24.0 159.091614 9093.0 159.10408 207.0 159.107635 41.0 161.135071 31.0 169.066498 51.0 169.070175 51.0 169.073837 71.0 169.077515 93.0 169.083023 41.0 169.527527 31.0 169.551422 22.0 169.57164 22.0 170.044403 56.0 170.057281 1922.0 170.081223 46.0 186.500168 51.0 186.507874 31.0 186.509811 31.0 186.513657 31.0 186.604279 22.0 186.619705 22.0 186.631287 22.0 186.656357 22.0 186.851196 22.0 186.968918 22.0 186.992081 22.0 187.067383 35.0 187.084763 3332.0 187.100204 174.0 187.107925 35.0 190.040878 21.0 201.463455 21.0 203.854874 21.0 204.096817 42.0 204.106903 375.0 204.112946 480.0 204.129089 32.0 204.131104 32.0 204.135132 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720512 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="2,3-DIHYDROXYBENZOATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=19 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720512 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720512 SCANS=190 51.02634 10.0 51.943001 10.0 53.039379 20.0 53.042469 10.0 53.044529 15.0 53.047611 10.0 55.0191 15.0 55.021191 20.0 55.02433 26.0 55.931728 20.0 55.933842 15.0 55.937012 31.0 55.939121 41.0 55.941231 26.0 55.945461 15.0 63.024712 15.0 65.042137 10.0 67.933449 15.0 67.94043 10.0 79.020508 10.0 81.032158 46.0 81.037239 26.0 81.041054 10.0 81.070282 10.0 107.014137 10.0 109.025612 31.0 109.030037 10.0 112.01741 10.0 137.011139 10.0 137.016098 71.0 137.017746 71.0 137.021057 163.0 137.027664 112.0 137.030975 41.0 137.034271 15.0 137.040894 10.0 155.02623 10.0 155.029755 15.0 155.035019 15.0 155.040298 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720513 PEPMASS=162.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOLE-3-ETHANOL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CCO INCHI=InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHIAUX=MBBOMCVGYCRMEA-UHFFFAOYSA-N PUBMED=10685 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720513 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720513 SCANS=191 50.01495 22.0 50.016941 39.0 50.019939 41.0 50.02293 22.0 50.87318 5.0 51.02029 6.0 51.02634 107.0 51.028351 105.0 51.03743 8.0 52.031559 5.0 52.034611 5.0 57.936279 6.0 61.009281 9.0 61.012589 4.0 62.019009 23.0 62.02124 10.0 62.02235 10.0 62.025681 4.0 63.026951 103.0 63.032551 18.0 63.035919 4.0 63.037041 4.0 64.02832 10.0 64.031723 19.0 64.033974 23.0 65.039871 135.0 65.054672 4.0 66.034103 8.0 66.037537 9.0 67.039337 5.0 67.042809 8.0 67.043968 8.0 67.04512 8.0 67.04628 8.0 67.049744 4.0 74.010292 4.0 74.012718 12.0 74.016357 17.0 74.018791 9.0 74.023651 6.0 75.018044 6.0 75.024147 57.0 75.033928 4.0 75.035156 4.0 76.027672 6.0 76.032593 13.0 76.803864 7.0 76.810051 5.0 77.037857 331.0 77.04158 347.0 78.037262 5.0 78.042236 11.0 78.04599 30.0 78.049728 17.0 78.053467 5.0 88.030167 6.0 88.032806 5.0 88.762787 6.0 88.76545 6.0 89.028976 4.0 89.03698 356.0 89.039642 363.0 89.050301 37.0 89.055634 5.0 89.058289 4.0 89.769768 4.0 90.030769 5.0 90.046837 163.0 90.049522 151.0 90.058899 18.0 90.775688 5.0 91.054314 375.0 91.07048 11.0 91.073174 4.0 101.035347 32.0 101.038193 38.0 101.0467 8.0 101.048119 8.0 102.041031 16.0 102.046738 36.0 102.05529 10.0 103.043098 4.0 103.051697 90.0 103.054558 93.0 103.057426 75.0 103.063164 17.0 104.050056 13.0 104.05294 12.0 104.060127 6.0 113.037193 5.0 113.041687 4.0 114.041977 5.0 114.044998 7.0 114.694153 5.0 114.698692 8.0 114.703217 6.0 115.054253 677.0 115.073936 4.0 116.040581 8.0 116.043617 26.0 116.049713 46.0 116.054268 44.0 116.063393 72.0 116.690811 4.0 116.707588 5.0 116.985313 5.0 117.043327 4.0 117.05555 272.0 117.058609 275.0 117.069298 292.0 117.086098 9.0 117.089157 4.0 118.062683 18.0 118.065742 23.0 118.067284 23.0 126.038696 18.0 126.043449 46.0 126.046623 47.0 126.052963 18.0 126.060883 4.0 127.053429 393.0 127.072533 7.0 127.075706 4.0 127.654007 5.0 128.046677 144.0 128.049866 156.0 128.056259 78.0 128.059448 63.0 128.062653 49.0 128.075424 6.0 129.042175 9.0 129.046997 7.0 129.050201 13.0 129.055008 39.0 129.058212 26.0 129.061417 19.0 129.067841 4.0 129.663513 7.0 130.064087 491.0 130.078568 36.0 130.085007 8.0 131.059311 8.0 131.067383 52.0 131.073853 38.0 131.081924 6.0 132.077789 6.0 132.081039 5.0 140.041641 14.0 140.044983 12.0 140.048325 20.0 140.051666 23.0 141.054138 27.0 141.057495 22.0 141.060837 22.0 141.064194 16.0 141.069229 4.0 142.063553 163.0 142.080383 6.0 142.626083 5.0 142.631134 6.0 143.071503 870.0 143.624176 5.0 143.629257 17.0 143.632645 14.0 143.639404 18.0 143.642792 7.0 143.647873 4.0 143.71048 6.0 144.079636 2123.0 145.062393 4.0 145.064087 4.0 146.104797 5.0 155.056122 8.0 155.059631 11.0 155.064911 6.0 162.091599 232.0 162.111359 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720514 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=FERULATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC1=C(C=CC(=C1)/C=C/C(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720514 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720514 SCANS=192 50.015949 82.0 50.019939 123.0 50.02293 68.0 50.026932 14.0 51.02533 260.0 51.028351 189.0 51.032391 58.0 51.034401 38.0 52.03054 88.0 52.033588 160.0 52.03767 102.0 52.043781 24.0 52.047852 10.0 53.005459 17.0 53.006489 17.0 53.040409 14.0 53.042469 10.0 55.021191 31.0 55.02433 17.0 55.025379 17.0 61.009281 61.0 61.012589 34.0 61.01479 24.0 61.016998 20.0 61.82795 10.0 62.014568 102.0 62.017899 170.0 62.027908 24.0 62.835449 24.0 62.98325 14.0 63.024712 999.0 63.041519 32.0 63.043758 20.0 63.047119 16.0 64.030586 10.0 64.032837 10.0 65.039871 174.0 65.050117 10.0 66.011162 17.0 66.013451 20.0 66.015747 14.0 68.995193 10.0 68.997543 20.0 69.00106 10.0 75.022926 20.0 75.025368 10.0 75.026604 10.0 76.027672 17.0 76.033829 34.0 76.807571 14.0 76.812523 10.0 77.04158 781.0 77.051491 41.0 77.052727 41.0 77.05645 11.0 77.058929 11.0 77.811707 14.0 78.047234 822.0 78.058456 66.0 79.019257 10.0 79.020508 10.0 79.05188 37.0 79.05439 75.0 79.0569 71.0 79.065689 17.0 81.033417 10.0 88.031487 17.0 88.760132 10.0 88.764122 31.0 88.768112 31.0 88.770767 20.0 88.772102 20.0 88.82531 8.0 88.846603 8.0 88.910477 8.0 89.019661 8.0 89.039642 2884.0 89.050301 181.0 89.054298 58.0 89.525169 10.0 90.04818 10.0 91.054314 187.0 91.063744 24.0 92.022697 10.0 92.028107 10.0 93.030243 24.0 93.034317 37.0 93.037048 14.0 93.039772 17.0 93.068367 14.0 93.069733 14.0 93.072456 20.0 101.038193 20.0 102.042458 10.0 102.046738 10.0 102.048157 10.0 103.050262 41.0 103.054558 51.0 105.031532 314.0 105.035873 190.0 105.040207 66.0 105.047447 14.0 106.033607 70.0 106.040871 248.0 107.044823 44.0 107.049187 88.0 108.019737 17.0 108.024139 14.0 110.034668 10.0 110.036148 10.0 110.037628 10.0 116.666412 10.0 116.674026 14.0 117.032654 1318.0 117.063187 8.0 118.036598 14.0 118.039673 34.0 118.041199 34.0 118.045799 10.0 118.047333 10.0 119.044838 10.0 119.04792 10.0 119.051003 14.0 119.057159 10.0 121.058647 20.0 121.063316 34.0 121.066422 31.0 121.072639 17.0 125.056442 17.0 125.064331 14.0 131.044754 10.0 131.047989 14.0 133.026932 17.0 133.030197 10.0 133.06601 10.0 133.620255 14.0 133.62352 10.0 134.035049 635.0 134.049759 35.0 134.053024 14.0 135.035477 10.0 135.038757 20.0 135.040405 20.0 135.043686 31.0 135.05188 20.0 144.573135 17.0 144.576538 27.0 144.579926 20.0 144.585022 14.0 144.588409 10.0 145.028381 1928.0 145.048782 15.0 146.026306 14.0 146.033142 10.0 147.039642 14.0 147.04306 10.0 147.049911 10.0 148.589432 10.0 149.057846 708.0 149.07164 96.0 149.078537 17.0 150.064331 14.0 150.072983 10.0 153.051697 14.0 153.055191 17.0 153.058685 14.0 162.025101 54.0 162.028687 82.0 162.032288 88.0 162.039474 20.0 162.043076 20.0 163.032913 17.0 176.492004 10.0 176.497635 17.0 176.507004 17.0 176.514511 10.0 177.036285 15.0 177.053192 1891.0 180.033447 10.0 180.035339 10.0 180.041031 10.0 195.051453 10.0 195.06131 65.0 195.065262 85.0 195.069199 54.0 195.077087 20.0 195.083008 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720515 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GLYCOCHOLATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720515 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720515 SCANS=193 55.018051 41.0 55.02224 51.0 55.055759 257.0 55.058899 216.0 55.064129 51.0 65.041008 41.0 67.053223 133.0 67.057838 214.0 69.066742 51.0 69.067909 51.0 69.069077 51.0 69.070259 51.0 69.073776 102.0 75.809959 43.0 76.041206 903.0 76.051064 66.0 77.037857 112.0 77.04158 112.0 77.045303 41.0 79.05188 124.0 79.0569 228.0 79.061928 114.0 81.065201 52.0 81.071564 453.0 81.080452 53.0 83.05365 51.0 83.087097 61.0 83.088387 61.0 83.092247 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309.227295 41.0 309.234741 41.0 309.244659 82.0 309.252106 82.0 309.259552 102.0 309.262024 102.0 309.266998 61.0 318.203217 41.0 319.216309 78.0 319.236481 1046.0 319.241547 1120.0 319.246582 736.0 319.251617 539.0 319.266754 110.0 319.274323 43.0 336.198578 42.0 337.252869 1934.0 355.247406 51.0 355.260712 112.0 355.268707 82.0 355.276672 41.0 358.236298 51.0 370.23288 41.0 370.241028 41.0 373.270386 41.0 394.257935 41.0 394.266357 61.0 394.271973 92.0 394.28598 41.0 410.991791 33.0 412.28064 3062.0 412.297821 790.0 412.306427 225.0 412.315033 106.0 412.323639 46.0 430.266754 129.0 430.281403 556.0 430.287262 1171.0 430.296051 1331.0 430.30777 577.0 430.322388 124.0 430.328247 53.0 448.305054 719.0 448.33197 63.0 448.340912 42.0 466.292969 140.0 466.311279 820.0 466.317352 756.0 466.326508 362.0 466.332611 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720516 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PHENYLETHANOLAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C(CN)O INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=1000 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720516 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720516 SCANS=194 50.017941 47.0 50.019939 55.0 50.025928 18.0 50.032921 4.0 50.872169 6.0 51.016251 4.0 51.019279 4.0 51.024319 141.0 51.02734 145.0 51.035412 20.0 51.039452 12.0 51.04953 4.0 52.03257 4.0 52.033588 4.0 53.041439 4.0 53.044529 4.0 55.934898 12.0 55.938061 4.0 55.941231 6.0 55.945461 4.0 62.015678 4.0 62.016788 4.0 62.017899 4.0 63.022469 4.0 63.02359 4.0 63.025829 4.0 63.026951 4.0 63.031429 4.0 63.032551 4.0 65.033043 4.0 65.041008 53.0 65.0467 20.0 65.050117 10.0 67.040497 4.0 67.043968 4.0 74.012718 4.0 74.016357 4.0 74.019997 10.0 75.021713 4.0 75.025368 8.0 76.035057 4.0 76.800163 6.0 76.802628 10.0 76.813759 4.0 76.97097 4.0 77.039101 411.0 77.050247 36.0 77.05397 4.0 77.073799 4.0 77.395111 4.0 78.04599 8.0 78.048477 4.0 78.05098 4.0 80.046539 4.0 80.047798 4.0 80.049057 4.0 80.05159 6.0 81.931793 4.0 81.934341 6.0 81.935623 6.0 81.939453 8.0 81.940727 8.0 81.947121 4.0 89.038307 4.0 90.78376 4.0 90.785103 4.0 91.054314 118.0 91.058357 53.0 91.06105 29.0 91.065086 14.0 92.05114 6.0 92.785316 4.0 93.056107 4.0 93.064293 6.0 93.067009 22.0 93.069733 37.0 93.076538 12.0 93.080627 6.0 94.070663 6.0 96.938667 6.0 101.042442 4.0 102.039597 4.0 102.046738 29.0 102.049583 16.0 102.728081 4.0 102.730942 4.0 102.742393 4.0 102.791054 4.0 102.793907 4.0 103.050262 154.0 103.053131 255.0 103.070328 10.0 104.054367 6.0 104.215721 4.0 109.942879 4.0 109.950279 4.0 117.05555 4.0 118.059601 6.0 118.062683 16.0 118.06881 6.0 118.070343 6.0 119.069489 8.0 119.072563 6.0 119.074097 6.0 119.075653 6.0 119.709602 8.0 120.06665 4.0 120.079033 216.0 120.082123 170.0 120.086761 78.0 120.094498 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720517 PEPMASS=167.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THIOPURINE S-METHYLESTER [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720517 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720517 SCANS=195 51.012218 36.0 51.015251 31.0 52.02137 367.0 52.023411 282.0 52.02647 165.0 52.0285 85.0 52.031559 21.0 52.873989 21.0 53.012661 143.0 53.014709 288.0 53.017799 367.0 53.029099 240.0 53.035271 93.0 53.040409 22.0 53.891979 20.0 53.998772 16.0 54.02367 1571.0 54.025749 1583.0 54.03508 90.0 54.040272 30.0 55.03167 446.0 55.042141 37.0 55.044231 46.0 55.971859 223.0 55.975029 234.0 55.979252 73.0 55.981361 47.0 55.983471 31.0 56.980728 138.0 56.982861 240.0 56.98819 36.0 56.989262 36.0 57.977119 31.0 57.985722 20.0 57.990021 31.0 57.992168 20.0 57.99324 20.0 58.994068 31.0 58.996239 46.0 59.00058 31.0 59.967381 31.0 59.971748 31.0 59.988152 41.0 59.991428 77.0 59.993622 128.0 59.996899 51.0 61.012589 31.0 61.01479 20.0 63.012379 20.0 64.021553 26.0 64.816917 20.0 64.818047 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26.0 167.773102 26.0 167.778595 20.0 167.780426 20.0 167.787735 61.0 167.793228 31.0 167.802368 26.0 167.807846 31.0 167.809677 31.0 167.840775 20.0 167.87735 31.0 167.882828 52.0 167.891983 370.0 167.901123 31.0 167.904785 26.0 167.919418 26.0 167.93222 20.0 167.985275 31.0 168.021881 20.0 168.056641 31.0 168.08226 31.0 168.085922 20.0 168.093246 20.0 168.096909 26.0 168.102402 36.0 168.10788 20.0 168.175613 20.0 168.181107 20.0 168.190262 36.0 168.201248 20.0 168.210403 20.0 168.214066 20.0 168.219559 26.0 168.333084 20.0 168.340408 20.0 168.393539 26.0 168.468643 20.0 168.52179 20.0 168.549286 20.0 168.562103 26.0 168.580429 20.0 168.593262 20.0 168.59877 20.0 168.62442 20.0 168.626266 20.0 168.701431 20.0 168.776611 20.0 168.793121 20.0 168.798615 20.0 168.866486 26.0 169.092194 20.0 169.10321 20.0 169.138092 20.0 169.196838 20.0 169.239075 36.0 169.297852 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720518 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-AMINO-5-HYDROXYBENZOIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(C=C(C=C1N)O)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720518 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720518 SCANS=196 50.017941 175.0 50.021938 115.0 50.02993 11.0 50.872169 6.0 51.015251 8.0 51.02634 338.0 51.034401 61.0 52.018318 8.0 52.02137 21.0 52.027481 6.0 52.029518 17.0 52.03257 60.0 52.035629 52.0 52.0397 18.0 52.04174 12.0 52.88015 17.0 52.882198 19.0 52.884258 18.0 53.005459 279.0 53.017799 11.0 53.033211 6.0 53.042469 1809.0 53.058922 30.0 53.062 11.0 53.06509 11.0 54.03405 16.0 54.036121 34.0 54.0382 28.0 54.041309 13.0 54.044418 6.0 54.04858 8.0 54.05584 6.0 55.021191 109.0 55.02853 22.0 55.03167 9.0 55.052608 9.0 55.056801 29.0 55.058899 35.0 55.060989 26.0 55.064129 8.0 59.999081 13.0 60.00127 12.0 60.00346 15.0 60.00565 10.0 61.008179 134.0 61.01038 143.0 61.82795 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137.022705 612.0 137.03923 22.0 137.044189 6.0 153.034241 21.0 153.042969 52.0 153.051697 10.0 153.558578 10.0 153.569077 86.0 153.574326 81.0 153.583069 32.0 153.586563 14.0 153.591812 13.0 153.598816 7.0 153.640808 6.0 153.649551 14.0 153.653061 12.0 153.656555 14.0 153.660049 10.0 153.661804 10.0 154.048767 5085.0 154.071548 6.0 154.274872 8.0 154.546768 8.0 154.555542 9.0 154.562561 9.0 154.566071 7.0 154.571335 11.0 154.580109 9.0 154.587143 9.0 154.594162 6.0 154.599426 6.0 154.6082 7.0 154.65033 6.0 154.660858 8.0 154.674911 6.0 154.680176 6.0 154.687195 6.0 154.692459 7.0 154.695969 6.0 154.703003 11.0 154.717041 7.0 154.724075 7.0 154.727585 6.0 154.748657 6.0 154.76622 6.0 154.773239 8.0 154.782013 6.0 154.792557 8.0 154.825928 6.0 154.878632 6.0 154.906738 6.0 154.948914 6.0 154.954178 6.0 154.964722 6.0 154.971756 7.0 154.973511 7.0 155.031509 8.0 155.080734 7.0 155.105347 7.0 155.135223 6.0 155.138748 8.0 155.159851 6.0 155.165115 6.0 155.16864 7.0 155.182709 6.0 155.21788 6.0 155.284714 6.0 155.515244 6.0 165.0271 13.0 165.032532 9.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720519 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXYBENZOATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720519 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720519 SCANS=197 50.017941 10.0 50.02293 4.0 51.02634 14.0 51.028351 10.0 51.030369 7.0 51.938931 4.0 51.940971 3.0 51.944019 4.0 52.034611 3.0 52.99929 3.0 53.00238 5.0 53.004429 7.0 53.005459 7.0 53.007519 5.0 53.008541 5.0 53.012661 3.0 53.041439 60.0 53.044529 54.0 53.05172 5.0 53.05378 4.0 54.04858 4.0 55.020149 57.0 55.02224 53.0 55.030621 6.0 55.051559 3.0 55.05471 3.0 55.05785 6.0 55.05994 5.0 55.931728 6.0 55.937012 28.0 55.939121 29.0 55.94334 8.0 55.945461 3.0 55.947571 3.0 57.034019 3.0 61.008179 11.0 61.01149 8.0 61.01479 5.0 62.012341 6.0 62.015678 27.0 62.019009 26.0 62.02235 17.0 62.026798 4.0 62.834339 3.0 63.025829 78.0 63.033669 12.0 64.030586 16.0 64.032837 23.0 64.035103 11.0 64.043007 3.0 64.841927 13.0 64.8442 10.0 64.845337 10.0 64.84761 7.0 64.856697 4.0 64.864662 3.0 64.902184 3.0 65.041008 1006.0 65.056953 13.0 65.059219 16.0 65.064919 5.0 65.068329 3.0 65.074028 3.0 65.078583 3.0 65.308823 3.0 65.400124 3.0 65.404694 3.0 65.464073 3.0 67.055527 4.0 67.05899 3.0 67.933449 4.0 67.936943 10.0 67.94043 7.0 67.942757 3.0 68.997543 3.0 69.002228 3.0 69.032722 3.0 80.032654 3.0 80.788361 4.0 81.034698 192.0 81.037239 147.0 81.04995 5.0 82.042992 5.0 82.045547 4.0 83.048508 3.0 83.051079 3.0 83.054939 4.0 91.016602 5.0 91.020638 5.0 92.025414 6.0 92.029472 6.0 92.745888 6.0 92.749969 3.0 92.752693 4.0 92.755409 5.0 93.032967 501.0 93.050667 9.0 93.053391 4.0 95.048027 6.0 95.050774 6.0 95.052147 6.0 96.962311 6.0 107.012688 21.0 107.018517 7.0 109.030037 100.0 109.037407 20.0 109.044777 4.0 110.028748 7.0 110.034668 31.0 110.036148 31.0 110.046516 4.0 110.702026 3.0 111.042419 102.0 111.045387 102.0 113.939491 3.0 113.972649 3.0 113.975662 3.0 127.039108 3.0 137.021057 228.0 137.024368 222.0 137.03923 25.0 137.045853 4.0 155.031509 119.0 155.049088 13.0 155.06842 3.0 155.0737 3.0 155.078964 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720520 PEPMASS=566.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720520 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720520 SCANS=198 56.050041 14.0 56.05109 14.0 56.052151 14.0 56.058491 14.0 56.908291 7.0 57.070278 10.0 57.072411 10.0 57.074539 10.0 59.051552 7.0 60.077839 24.0 60.082211 78.0 60.0844 116.0 60.087688 34.0 60.08987 10.0 60.090969 10.0 60.09972 7.0 61.013691 7.0 71.074348 48.0 71.080299 24.0 71.08268 14.0 71.08625 14.0 71.088631 14.0 71.089821 14.0 80.973717 10.0 80.978798 7.0 81.067741 7.0 81.070282 7.0 81.074097 10.0 85.102654 10.0 85.881889 7.0 85.893661 7.0 86.067757 7.0 86.096573 519.0 86.109657 36.0 86.113586 4.0 86.150284 4.0 95.081047 10.0 95.085182 10.0 95.089317 7.0 98.978523 20.0 98.982727 61.0 98.985542 44.0 104.104782 44.0 104.107674 48.0 104.111977 27.0 124.625847 7.0 124.671547 7.0 124.687309 7.0 124.999619 519.0 125.007507 126.0 125.013817 41.0 125.016983 17.0 125.020126 17.0 125.475128 4.0 155.136993 10.0 155.140503 14.0 155.144012 20.0 155.147537 7.0 163.013092 7.0 163.014893 7.0 166.051468 17.0 166.058746 65.0 166.062378 71.0 166.076935 14.0 183.485764 10.0 183.493408 24.0 183.497238 44.0 183.504883 44.0 183.512527 20.0 183.518265 10.0 183.520172 10.0 183.594772 10.0 183.602417 7.0 183.778442 8.0 183.801407 7.0 183.952621 7.0 184.031143 7.0 184.07135 4978.0 184.092422 95.0 184.100082 17.0 184.107742 7.0 184.172882 5.0 184.368332 7.0 184.460358 7.0 184.47377 7.0 184.531296 7.0 184.548553 7.0 184.646378 7.0 184.65213 7.0 184.713516 7.0 184.830566 7.0 184.865112 7.0 184.936142 7.0 184.947662 7.0 185.030212 7.0 185.057098 7.0 185.072464 7.0 185.116638 7.0 185.160812 10.0 185.193466 7.0 185.203079 7.0 185.324127 7.0 185.354874 7.0 185.424072 7.0 185.450989 7.0 185.489426 7.0 185.52211 7.0 185.660583 7.0 185.752914 7.0 185.826035 7.0 185.872223 7.0 186.274673 7.0 186.303574 7.0 186.475113 7.0 186.56572 7.0 186.959274 7.0 187.084763 7.0 187.283691 7.0 188.349655 7.0 195.185547 7.0 229.175156 7.0 282.291473 7.0 283.283752 7.0 310.313019 10.0 311.278625 7.0 311.286102 17.0 311.291077 27.0 311.301056 7.0 311.30603 14.0 383.308167 10.0 383.31369 7.0 383.319214 7.0 394.218719 7.0 394.224304 10.0 394.227112 10.0 394.232727 7.0 394.238342 7.0 412.231903 14.0 412.23764 20.0 412.246246 7.0 412.251984 17.0 412.260559 7.0 564.584656 7.0 564.624939 10.0 564.876526 7.0 566.216003 7.0 566.323486 10.0 566.3302 20.0 566.336914 37.0 566.377258 1225.0 566.427673 34.0 566.444458 8.0 566.461243 7.0 567.560425 7.0 567.853088 7.0 573.650391 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720521 PEPMASS=96.0449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-HYDROXYPYRIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=O)NC=C1 INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N PUBMED=8871 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720521 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720521 SCANS=199 50.008961 10.0 50.01894 3242.0 50.032921 51.0 50.036911 35.0 50.039909 8.0 50.042912 12.0 50.044899 10.0 50.046902 9.0 50.0509 10.0 50.059879 7.0 50.06987 7.0 50.259838 6.0 50.341942 5.0 50.361969 6.0 50.39003 6.0 50.41608 5.0 50.4221 5.0 50.449169 5.0 50.494301 5.0 50.530411 6.0 50.871159 41.0 50.87318 32.0 50.875191 25.0 50.879219 8.0 50.881229 7.0 50.883251 7.0 50.885262 5.0 50.888279 5.0 50.896339 5.0 50.903389 9.0 50.905399 6.0 50.912449 5.0 51.012218 54.0 51.016251 85.0 51.02634 3585.0 51.04147 34.0 51.046501 20.0 51.051552 17.0 51.05357 12.0 51.05558 8.0 51.058609 10.0 51.060631 10.0 51.068699 5.0 51.072731 5.0 51.096951 5.0 51.099979 5.0 51.253479 7.0 51.259541 5.0 51.314129 5.0 51.321209 5.0 51.324249 5.0 51.33942 5.0 51.401131 5.0 51.436562 5.0 51.457821 6.0 51.493271 5.0 51.511509 5.0 51.56826 5.0 51.865711 5.0 52.01017 6.0 52.02137 424.0 52.033588 26.0 52.035629 25.0 52.038681 14.0 52.043781 5.0 53.005459 6.0 53.009571 5.0 65.002296 23.0 65.003441 23.0 65.006859 25.0 65.009132 12.0 65.01255 7.0 67.041656 5.0 68.048683 6.0 68.052177 6.0 68.055672 5.0 74.004219 5.0 75.011917 50.0 75.018044 13.0 75.020477 13.0 76.017822 28.0 76.021507 33.0 76.0289 5.0 77.013077 6.0 77.01432 6.0 77.0168 5.0 77.795517 62.0 77.798012 65.0 77.802994 27.0 77.806717 15.0 77.811707 6.0 77.815437 7.0 77.817932 5.0 77.839104 10.0 77.841599 9.0 77.845337 9.0 77.849068 8.0 78.008583 5.0 78.01107 7.0 78.034767 4769.0 78.049728 28.0 78.053467 15.0 78.057213 13.0 78.370567 5.0 78.393066 5.0 78.399323 5.0 78.40432 5.0 78.405571 5.0 78.410568 8.0 78.413071 6.0 78.424316 5.0 78.431824 5.0 78.450577 5.0 78.456833 5.0 78.464317 5.0 78.474327 6.0 78.480583 5.0 78.484337 6.0 78.494339 5.0 78.499336 5.0 78.509354 7.0 78.511864 7.0 78.526863 5.0 78.559387 5.0 78.568153 6.0 78.571907 5.0 78.575661 5.0 78.616959 7.0 78.626968 5.0 78.633232 6.0 78.645737 5.0 78.678299 5.0 78.680801 5.0 78.717117 5.0 78.733414 6.0 78.758461 6.0 78.808578 5.0 78.814842 6.0 78.863731 5.0 78.88253 5.0 78.942734 6.0 79.023018 5.0 79.036819 5.0 79.043098 5.0 79.045609 5.0 95.745689 9.0 95.748451 27.0 95.752586 18.0 95.755363 13.0 95.76088 5.0 95.766403 5.0 95.80233 5.0 95.806473 6.0 95.810623 5.0 96.044281 1827.0 96.573486 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720522 PEPMASS=204.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N6-(DELTA2-ISOPENTENYL)-ADENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=92180 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720522 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720522 SCANS=200 52.023411 5.0 53.01368 6.0 53.016769 13.0 53.019852 9.0 53.040409 13.0 53.042469 16.0 53.045551 9.0 53.047611 5.0 55.03167 123.0 55.035851 62.0 55.04319 10.0 55.04528 5.0 64.816917 5.0 64.819191 5.0 65.015961 431.0 65.027344 20.0 65.036453 5.0 65.039871 5.0 66.019188 5.0 66.021477 8.0 66.023773 7.0 66.02607 8.0 67.03125 322.0 67.041656 18.0 67.042809 18.0 67.047432 6.0 67.056679 46.0 67.063606 10.0 67.065933 5.0 68.861588 26.0 68.86393 12.0 68.868607 6.0 69.071426 1659.0 69.08786 14.0 69.091377 14.0 69.096069 6.0 69.101936 7.0 77.015556 71.0 77.021751 15.0 82.040428 77.0 82.046822 16.0 82.050659 13.0 91.742599 7.0 91.746651 5.0 92.025414 723.0 93.032967 8.0 93.805222 5.0 94.040527 231.0 94.055603 7.0 109.050667 128.0 109.063942 9.0 118.661636 10.0 118.669319 22.0 118.675484 8.0 118.727768 5.0 118.732384 5.0 118.735458 6.0 119.035599 2601.0 119.060242 5.0 119.075653 5.0 119.844009 5.0 120.041901 11.0 120.044998 5.0 120.048088 5.0 121.049339 79.0 135.628311 12.0 135.639816 78.0 135.643112 83.0 135.648041 51.0 135.654617 19.0 135.661194 12.0 135.666122 7.0 135.672714 6.0 135.702301 6.0 135.705597 8.0 135.708878 12.0 135.715454 12.0 135.720398 11.0 135.726974 5.0 135.728622 5.0 136.061035 7817.0 136.080795 23.0 136.085739 11.0 136.270233 5.0 136.278473 6.0 136.451569 5.0 136.464752 6.0 136.542267 6.0 136.545578 7.0 136.550522 10.0 136.557114 7.0 136.562073 7.0 136.565369 8.0 136.568665 6.0 136.601669 5.0 136.614868 5.0 136.628067 5.0 136.633011 9.0 136.636307 7.0 136.649521 7.0 136.659409 6.0 136.666016 6.0 136.670975 5.0 136.679214 5.0 136.689117 5.0 136.697372 6.0 136.703979 5.0 136.705627 5.0 136.728729 8.0 136.741943 5.0 136.755142 6.0 136.768356 7.0 136.794769 5.0 136.80632 7.0 136.814575 5.0 136.819534 5.0 136.824493 5.0 136.8311 5.0 136.837708 5.0 136.841003 7.0 136.845963 6.0 136.849258 8.0 136.85257 5.0 136.86908 5.0 136.875687 6.0 136.897156 5.0 136.905411 7.0 136.908722 5.0 136.913666 5.0 136.950012 5.0 136.978104 7.0 136.98967 5.0 136.991318 5.0 136.996277 5.0 137.029327 5.0 137.035934 6.0 137.042542 8.0 137.044189 8.0 137.047501 12.0 137.062378 6.0 137.073944 6.0 137.078903 7.0 137.083862 5.0 137.08551 5.0 137.087158 5.0 137.106995 5.0 137.125183 5.0 137.128494 6.0 137.136749 6.0 137.168167 7.0 137.181396 5.0 137.197922 5.0 137.252502 6.0 137.259109 5.0 137.269028 5.0 137.292191 5.0 137.30542 6.0 137.376556 5.0 137.398071 5.0 137.464264 5.0 137.515579 6.0 137.532135 5.0 137.613266 5.0 139.302567 5.0 147.599915 18.0 147.605072 14.0 147.60849 11.0 147.611923 8.0 147.678818 5.0 148.059906 2098.0 203.476135 8.0 203.48822 17.0 203.496277 11.0 203.498291 11.0 203.504333 7.0 203.586899 5.0 203.592941 6.0 204.123032 1768.0 204.145218 23.0 204.149246 9.0 205.389557 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720523 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=LIPOAMIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CSSC1CCCCC(=O)N INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N PUBMED=863 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720523 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720523 SCANS=201 50.015949 20.0 50.016941 20.0 50.020939 26.0 51.023312 36.0 51.02533 31.0 51.028351 77.0 51.032391 15.0 53.040409 77.0 53.043499 46.0 53.046581 26.0 55.018051 36.0 55.020149 36.0 55.02433 36.0 55.027481 20.0 55.055759 191.0 55.05785 197.0 55.066231 26.0 56.050041 26.0 56.052151 15.0 56.05426 15.0 56.055321 15.0 57.035091 15.0 58.998409 107.0 59.001659 61.0 59.00383 26.0 59.00708 15.0 59.035278 26.0 59.038528 41.0 59.039619 41.0 59.04179 51.0 61.008179 20.0 61.01149 61.0 61.01479 61.0 61.016998 36.0 63.02359 15.0 64.952232 26.0 64.954514 26.0 65.036453 36.0 65.038727 82.0 65.042137 87.0 65.047836 31.0 66.046722 26.0 66.050163 26.0 67.055527 269.0 67.06015 115.0 67.064774 36.0 69.067909 15.0 69.070259 20.0 69.071426 20.0 69.074951 20.0 70.066353 20.0 70.992249 41.0 70.994629 51.0 70.997009 61.0 70.99939 26.0 72.005661 46.0 72.046387 15.0 72.04879 15.0 73.010567 61.0 73.014183 82.0 73.018997 15.0 73.023827 15.0 73.050377 15.0 77.03167 21.0 77.037857 315.0 77.040337 346.0 77.051491 11.0 77.05397 16.0 78.04599 26.0 78.048477 36.0 78.814842 15.0 78.96405 41.0 78.967812 138.0 78.972832 56.0 78.975342 20.0 78.985367 11.0 79.05188 188.0 79.055649 234.0 79.064438 16.0 79.068199 15.0 81.063927 26.0 81.067741 177.0 81.071564 328.0 81.080452 21.0 81.081734 21.0 82.067284 15.0 84.08345 15.0 85.01152 168.0 85.01413 107.0 86.061203 15.0 86.062523 15.0 87.022476 31.0 87.025124 61.0 87.027763 46.0 91.046227 26.0 91.052963 194.0 91.055656 179.0 91.065086 15.0 91.066437 15.0 92.978508 15.0 92.985313 20.0 92.989403 16.0 93.069733 272.0 93.077904 47.0 93.080627 47.0 93.083351 16.0 95.085182 225.0 95.092072 66.0 95.096199 15.0 97.008186 31.0 97.010963 41.0 97.016533 15.0 98.057961 15.0 98.097107 51.0 98.104103 15.0 99.024872 41.0 99.027679 46.0 99.034714 20.0 100.729088 15.0 100.734756 11.0 100.791443 11.0 101.008392 11.0 101.042442 683.0 101.055206 16.0 101.056633 16.0 102.968597 31.0 103.048828 26.0 103.054558 36.0 104.061577 20.0 104.972229 26.0 104.982353 279.0 104.995369 21.0 105.066261 56.0 105.069153 61.0 105.070587 61.0 105.074944 36.0 105.077843 15.0 106.072853 26.0 106.07576 31.0 106.080116 31.0 106.083031 15.0 106.084488 15.0 107.084251 26.0 107.085716 26.0 107.087173 26.0 110.012459 20.0 110.015419 31.0 110.018379 46.0 110.02282 31.0 110.027267 20.0 111.023087 51.0 111.030533 26.0 113.035683 26.0 113.038689 15.0 113.040192 15.0 113.046188 26.0 115.051224 15.0 115.055763 26.0 115.058792 15.0 115.061821 15.0 115.06485 15.0 118.994019 41.0 118.998642 20.0 119.001717 20.0 121.066422 15.0 123.031433 15.0 123.075272 41.0 123.0784 82.0 123.084663 46.0 123.090927 15.0 125.043808 15.0 127.05661 448.0 127.067749 68.0 128.984451 15.0 135.022354 26.0 135.027283 56.0 135.030563 26.0 137.035934 71.0 137.040894 143.0 137.044189 92.0 137.047501 61.0 138.044159 87.0 138.04747 97.0 138.05246 87.0 140.100113 15.0 140.105118 20.0 145.00798 20.0 145.013092 31.0 145.016479 31.0 147.022522 15.0 147.029373 15.0 155.047333 20.0 155.050842 46.0 160.546066 15.0 161.043701 676.0 161.058029 75.0 161.0634 31.0 171.019577 61.0 171.02327 163.0 171.028809 214.0 171.045425 20.0 188.636505 15.0 189.036118 527.0 189.039993 565.0 189.06134 11.0 206.057724 15.0 206.063797 46.0 206.073944 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720524 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-HYDROXYANTHRANILATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720524 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720524 SCANS=202 50.016941 8.0 50.019939 6.0 50.02293 4.0 50.02393 4.0 51.023312 4.0 51.02533 16.0 51.029362 14.0 51.032391 4.0 53.041439 104.0 53.05172 8.0 53.05378 4.0 53.055828 8.0 53.06509 4.0 53.085659 4.0 53.550541 4.0 54.033009 10.0 54.036121 37.0 54.041309 12.0 54.043381 4.0 54.044418 4.0 54.046501 4.0 54.04858 4.0 56.05109 4.0 61.009281 4.0 61.01038 4.0 63.020229 4.0 63.02359 16.0 63.025829 16.0 63.02919 6.0 63.030312 6.0 64.018158 4.0 71.929024 6.0 71.931412 4.0 71.936203 4.0 72.939407 6.0 78.033524 4.0 78.037262 4.0 79.806747 6.0 79.823143 4.0 80.040222 8.0 80.050323 323.0 80.062958 15.0 80.065483 4.0 80.068008 4.0 80.080643 4.0 80.103378 4.0 81.034698 6.0 90.033447 4.0 108.044693 123.0 108.056419 6.0 108.057892 6.0 108.065224 4.0 108.068161 4.0 135.623383 4.0 135.626678 4.0 135.641464 4.0 136.037979 332.0 136.051147 42.0 136.061035 4.0 136.814575 4.0 154.041763 4.0 154.047028 10.0 154.054031 4.0 154.055786 4.0 154.066299 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720525 PEPMASS=119.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=METHYLMALONATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C(=O)O)C(=O)O INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N PUBMED=487 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720525 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720525 SCANS=203 53.014709 26.0 53.015739 26.0 53.018822 31.0 53.021912 15.0 53.02499 10.0 59.071079 10.0 65.015961 123.0 65.018242 87.0 66.022629 15.0 66.027206 10.0 66.028374 10.0 67.026627 15.0 67.03125 26.0 67.033562 26.0 77.013077 15.0 77.015556 10.0 91.055656 10.0 92.018639 15.0 92.025414 77.0 119.024818 10.0 119.030983 97.0 119.034058 138.0 119.03714 102.0 119.041763 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720526 PEPMASS=405.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CORTISOL 21-ACETATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=5744 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720526 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720526 SCANS=204 55.0191 8.0 55.053661 7.0 55.055759 8.0 55.05785 10.0 67.052063 11.0 67.055527 26.0 67.05899 12.0 69.035057 6.0 69.03624 6.0 69.069077 8.0 69.071426 10.0 69.074951 6.0 73.029861 9.0 73.033493 7.0 77.036621 25.0 77.039101 35.0 77.04158 23.0 77.045303 11.0 79.05439 31.0 79.0569 31.0 79.059418 20.0 81.065201 7.0 81.067741 12.0 81.071564 29.0 81.075371 10.0 83.047218 22.0 83.052368 20.0 83.056229 7.0 91.048927 22.0 91.05162 49.0 91.054314 65.0 93.069733 33.0 93.077904 10.0 93.079262 10.0 95.050774 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13.0 263.154846 6.0 263.16629 11.0 263.175446 27.0 263.180023 12.0 263.18689 11.0 265.150909 15.0 265.155487 19.0 265.160095 16.0 265.166992 12.0 266.156372 6.0 266.163269 11.0 266.167877 13.0 267.133759 14.0 267.138367 10.0 267.142975 8.0 267.147583 8.0 267.152191 15.0 267.172974 106.0 267.177582 76.0 267.189117 28.0 268.173004 14.0 268.179962 14.0 269.142487 7.0 269.151764 12.0 269.156403 10.0 269.165649 6.0 269.174927 12.0 269.179565 25.0 269.184174 33.0 269.188812 29.0 269.193451 21.0 269.200409 12.0 273.142914 6.0 273.147583 8.0 273.152252 10.0 273.156921 13.0 273.16391 11.0 273.16626 11.0 273.170929 8.0 276.13974 6.0 276.151459 6.0 279.162323 7.0 279.167023 9.0 279.171753 8.0 279.176483 9.0 281.142334 21.0 281.147064 27.0 281.151794 34.0 281.156525 27.0 281.173096 22.0 281.184937 60.0 281.192047 44.0 283.160217 7.0 283.167358 12.0 285.142426 8.0 285.16864 6.0 285.173431 8.0 285.178192 16.0 285.187714 15.0 285.192505 8.0 286.187469 6.0 287.193756 12.0 287.203308 13.0 287.212891 9.0 291.173889 80.0 291.193146 18.0 294.173309 6.0 297.166229 7.0 297.178406 18.0 297.185699 17.0 297.190552 13.0 299.157715 10.0 299.162598 11.0 299.172363 8.0 299.191895 28.0 299.196777 40.0 299.204102 27.0 299.208984 14.0 309.175171 221.0 309.180115 258.0 309.185089 246.0 312.168427 8.0 312.173401 7.0 312.175903 7.0 315.191132 7.0 315.198639 7.0 327.192657 282.0 327.213074 46.0 327.225861 9.0 345.206116 61.0 345.221863 20.0 345.227112 14.0 351.193512 7.0 369.182434 10.0 369.193298 22.0 369.204132 38.0 369.209564 29.0 369.22583 6.0 387.195526 7.0 387.203888 29.0 387.209442 37.0 387.214996 43.0 387.231659 19.0 403.947784 6.0 403.956299 8.0 405.197113 69.0 405.222687 750.0 405.228363 752.0 405.270996 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720527 PEPMASS=175.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETAMIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720527 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720527 SCANS=205 50.01894 581.0 50.024929 160.0 50.026932 84.0 50.036911 16.0 50.870159 20.0 50.87418 20.0 51.016251 17.0 51.02634 2018.0 51.038441 61.0 51.040451 24.0 51.042469 22.0 51.048519 17.0 51.050541 17.0 52.020359 31.0 52.022388 24.0 52.023411 24.0 52.031559 20.0 52.033588 20.0 53.042469 20.0 53.043499 20.0 61.012589 17.0 62.013451 20.0 62.015678 34.0 62.019009 48.0 62.02124 27.0 62.02235 27.0 63.024712 160.0 63.031429 41.0 63.033669 20.0 64.030586 51.0 64.032837 31.0 64.033974 31.0 64.037361 31.0 65.038727 27.0 65.043282 31.0 74.015137 61.0 74.017578 68.0 75.018044 27.0 75.021713 140.0 75.025368 208.0 75.030258 54.0 75.032707 20.0 76.023979 17.0 76.032593 41.0 76.036293 24.0 76.805099 88.0 76.812523 17.0 76.813759 17.0 76.817467 17.0 76.847168 24.0 77.040337 6878.0 77.058929 17.0 77.067596 19.0 77.468407 20.0 78.029778 17.0 78.036011 65.0 78.039757 27.0 78.042236 17.0 78.044739 31.0 79.05439 20.0 79.0569 17.0 79.059418 20.0 89.038307 586.0 90.046837 366.0 91.052963 20.0 91.054314 20.0 91.055656 20.0 101.038193 160.0 101.041023 143.0 101.04528 54.0 101.048119 27.0 102.031052 35.0 102.035316 47.0 102.046738 463.0 102.058144 36.0 102.05957 36.0 102.732384 17.0 102.735237 31.0 102.738098 34.0 103.054558 3610.0 104.04142 24.0 104.048622 146.0 104.057259 41.0 104.061577 27.0 105.043114 37.0 105.069153 24.0 105.073486 17.0 115.048187 27.0 115.054253 34.0 115.057281 27.0 116.049713 20.0 116.052742 17.0 117.050972 161.0 117.05555 371.0 117.058609 336.0 117.066254 53.0 127.658798 24.0 128.048264 1364.0 128.06424 84.0 129.045395 27.0 129.051804 71.0 129.05661 85.0 129.059814 54.0 129.660309 211.0 129.673157 58.0 129.679596 24.0 129.6828 24.0 129.687637 24.0 129.727829 24.0 129.732651 27.0 129.735855 24.0 129.739075 41.0 129.745514 17.0 129.753555 17.0 130.009354 17.0 130.036713 23.0 130.049591 30.0 130.064087 17756.0 130.085007 16.0 130.268616 16.0 130.27507 27.0 130.27829 27.0 130.433014 17.0 130.53299 20.0 130.536224 20.0 130.539444 17.0 130.544281 24.0 130.552353 24.0 130.568481 17.0 130.626556 17.0 130.629776 31.0 130.634628 24.0 130.64592 24.0 130.658829 24.0 130.663666 24.0 130.684647 17.0 130.691101 17.0 130.720154 17.0 130.723373 17.0 130.73468 24.0 130.7379 24.0 130.744354 17.0 130.750809 20.0 130.773422 20.0 130.783096 17.0 130.791168 17.0 130.808929 17.0 130.820236 17.0 130.823471 20.0 130.828308 27.0 130.831543 17.0 130.897751 17.0 130.905823 17.0 130.920364 20.0 130.925201 20.0 130.930054 17.0 130.95105 17.0 130.972046 20.0 131.014053 17.0 131.046371 27.0 131.051224 24.0 131.054459 20.0 131.057693 24.0 131.062531 44.0 131.070618 68.0 131.07547 58.0 131.085159 20.0 131.096481 24.0 131.11911 17.0 131.12558 17.0 131.141739 17.0 131.16922 17.0 131.172455 24.0 131.209641 17.0 131.7276 17.0 131.729218 17.0 131.902634 17.0 132.072922 24.0 132.079407 51.0 132.085907 24.0 146.057022 17.0 158.049927 211.0 158.058792 704.0 158.074768 42.0 175.084534 488.0 175.10321 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720528 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HIPPURATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=464 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720528 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720528 SCANS=206 50.012951 21.0 50.01894 307.0 50.020939 328.0 50.02393 127.0 50.026932 85.0 50.028931 32.0 50.031921 11.0 50.035919 20.0 50.87318 41.0 50.883251 43.0 50.947708 22.0 51.02634 1315.0 51.028351 1036.0 51.036419 82.0 51.038441 47.0 51.040451 35.0 51.048519 22.0 51.344471 20.0 51.88401 20.0 53.042469 31.0 65.005722 31.0 75.026604 20.0 76.801392 61.0 76.805099 41.0 76.808823 31.0 76.811287 31.0 76.814987 20.0 76.854591 36.0 76.937531 25.0 77.03167 60.0 77.040337 5298.0 77.052727 105.0 77.057693 46.0 77.060173 55.0 77.356621 20.0 77.545464 20.0 77.68972 20.0 79.023018 20.0 104.713493 53.0 104.782837 23.0 104.912933 23.0 104.978012 23.0 105.034416 2369.0 105.045998 153.0 105.048897 37.0 105.057579 13.0 105.200867 13.0 105.266037 12.0 105.499336 20.0 106.005989 20.0 120.946854 20.0 120.954613 31.0 134.057922 20.0 180.052399 20.0 180.058075 41.0 180.063751 61.0 180.073227 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720529 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="3,5-DIIODO-L-THYRONINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) INCHIAUX=ZHSOTLOTTDYIIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720529 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720529 SCANS=207 55.020149 5.0 55.02224 9.0 55.025379 5.0 63.024712 5.0 65.039871 36.0 65.043282 23.0 65.047836 5.0 66.047867 5.0 66.052452 5.0 74.023651 6.0 74.026077 9.0 77.037857 19.0 77.040337 21.0 77.042824 15.0 77.046532 6.0 78.047234 7.0 79.040588 5.0 79.043098 9.0 79.045609 5.0 80.049057 8.0 80.052849 6.0 81.033417 21.0 81.034698 21.0 81.037239 19.0 89.038307 15.0 89.042297 8.0 90.042824 15.0 90.045502 21.0 90.04818 27.0 90.054878 5.0 90.056213 5.0 91.054314 12.0 91.057007 12.0 92.026756 6.0 93.028877 5.0 93.032967 23.0 93.03569 16.0 93.037048 16.0 93.041138 5.0 93.042503 5.0 94.041901 90.0 94.050117 18.0 102.045311 5.0 104.04718 34.0 104.050056 50.0 104.058701 8.0 104.061577 5.0 105.028641 19.0 105.034416 35.0 105.037323 23.0 105.041656 9.0 105.044563 6.0 105.057579 42.0 105.06192 25.0 105.064812 13.0 106.040871 12.0 106.043777 7.0 106.045227 7.0 106.049591 5.0 107.041893 5.0 107.046272 16.0 107.050659 15.0 108.056419 6.0 109.028557 74.0 109.037407 10.0 110.036148 6.0 115.048187 12.0 115.051224 21.0 115.055763 26.0 115.06031 8.0 116.051224 6.0 116.061867 5.0 117.057083 164.0 117.069298 18.0 117.07235 15.0 118.039673 6.0 118.055 8.0 118.059601 38.0 118.064209 68.0 118.074944 14.0 119.012497 8.0 119.014038 8.0 119.018661 6.0 119.03714 5.0 120.043449 9.0 120.046547 7.0 121.026039 5.0 126.046623 11.0 127.051826 58.0 127.055023 57.0 127.061394 21.0 127.064568 7.0 128.048264 5.0 128.06105 203.0 129.05661 6.0 129.063034 34.0 129.067841 83.0 129.082275 8.0 131.041534 18.0 131.049606 50.0 131.057693 8.0 131.060928 7.0 131.085159 5.0 132.042099 38.0 132.045349 38.0 132.050217 16.0 132.055084 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Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C=O INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=240 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720530 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720530 SCANS=208 50.019939 89.0 50.02993 3.0 50.031921 4.0 50.03492 2.0 50.040909 2.0 50.870159 2.0 50.87318 2.0 51.01424 3.0 51.02734 184.0 51.036419 13.0 51.040451 5.0 51.042469 4.0 51.044491 2.0 51.045502 2.0 51.05357 3.0 51.349529 2.0 52.031559 2.0 52.034611 3.0 53.036301 2.0 53.037331 2.0 53.039379 3.0 53.042469 5.0 53.043499 5.0 53.046581 4.0 55.020149 4.0 55.025379 2.0 60.988331 2.0 60.99054 2.0 61.008179 4.0 61.01038 3.0 61.012589 2.0 62.014568 3.0 62.016788 7.0 62.02013 4.0 63.022469 5.0 63.02359 5.0 63.026951 6.0 63.03479 2.0 65.038727 3.0 65.043282 3.0 73.009361 2.0 74.010292 2.0 74.015137 5.0 74.016357 5.0 75.019257 2.0 75.021713 2.0 75.025368 2.0 75.027817 2.0 75.031487 2.0 76.802628 5.0 76.805099 3.0 76.811287 3.0 76.826134 2.0 76.854591 2.0 77.030434 5.0 77.040337 351.0 77.055206 6.0 77.057693 2.0 77.35041 2.0 77.402573 2.0 77.819183 2.0 77.867752 2.0 77.983643 2.0 78.043503 4.0 78.047234 5.0 78.05098 5.0 79.04686 3.0 79.055649 72.0 79.059418 44.0 79.068199 3.0 79.070709 3.0 79.115913 2.0 79.271683 2.0 81.033417 3.0 91.05162 3.0 91.055656 2.0 91.057007 2.0 91.058357 2.0 91.0597 2.0 105.041656 2.0 105.043114 2.0 105.047447 2.0 105.048897 2.0 105.073486 3.0 106.716454 2.0 106.725197 2.0 106.726646 2.0 107.049187 105.0 107.059418 10.0 107.063797 6.0 109.55394 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720531 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-HYDROXYBENZALDEHYDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C=O)O INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=126 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720531 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720531 SCANS=209 50.01894 771.0 50.03392 22.0 50.03791 10.0 50.039909 9.0 50.041908 6.0 50.044899 5.0 50.046902 9.0 50.079861 5.0 50.871159 14.0 50.87318 16.0 51.015251 5.0 51.016251 5.0 51.02634 1603.0 51.040451 36.0 51.04348 19.0 51.044491 19.0 51.046501 10.0 51.052559 11.0 51.05558 7.0 51.365719 6.0 53.004429 6.0 53.005459 6.0 53.007519 8.0 53.041439 8.0 53.940701 12.0 53.944839 10.0 55.021191 76.0 55.02433 39.0 55.027481 14.0 55.053661 6.0 55.935959 14.0 55.938061 12.0 61.00708 6.0 61.012589 6.0 61.013691 6.0 62.015678 6.0 62.017899 8.0 63.022469 10.0 63.024712 8.0 65.001167 8.0 65.002296 8.0 65.004578 8.0 65.039871 163.0 65.042137 145.0 65.051247 20.0 66.044434 16.0 66.049011 33.0 66.050163 33.0 66.051308 33.0 66.054749 14.0 67.054367 118.0 67.056679 137.0 67.05899 100.0 67.062462 41.0 67.067093 10.0 67.069397 6.0 73.010567 6.0 74.013931 27.0 74.016357 27.0 74.018791 25.0 74.023651 6.0 75.019257 10.0 75.022926 20.0 75.025368 20.0 76.798912 8.0 76.803864 29.0 76.811287 12.0 76.844704 6.0 76.852119 8.0 76.857071 6.0 76.858307 6.0 76.966011 5.0 77.019279 5.0 77.040337 2948.0 77.05397 33.0 77.05645 18.0 77.061401 8.0 77.06636 6.0 77.319366 6.0 77.330551 6.0 77.378967 8.0 77.576538 6.0 77.610123 8.0 77.685989 6.0 77.699677 6.0 77.769379 6.0 77.87149 6.0 77.900146 6.0 78.05098 6.0 78.052223 6.0 79.045609 6.0 81.936897 12.0 81.939453 14.0 81.943283 6.0 81.945839 6.0 93.034317 12.0 94.037804 16.0 94.041901 55.0 94.043266 55.0 94.047379 22.0 94.054222 8.0 94.753731 10.0 94.755096 10.0 94.757858 16.0 94.760597 12.0 95.0494 1288.0 95.070053 7.0 95.657303 6.0 105.041656 12.0 105.044563 18.0 105.047447 6.0 105.051788 6.0 122.659042 12.0 123.029846 8.0 123.043953 509.0 123.062737 6.0 123.089363 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720532 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3(2-HYDROXYPHENYL)PROPANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=873 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720532 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720532 SCANS=210 50.016941 51.0 50.01894 41.0 50.020939 20.0 50.02393 41.0 50.027931 31.0 51.02533 194.0 51.02734 184.0 51.029362 112.0 51.032391 112.0 51.036419 20.0 55.0191 133.0 55.02224 133.0 55.025379 61.0 55.029572 20.0 55.03376 20.0 76.805099 21.0 76.807571 21.0 76.833557 21.0 76.837273 21.0 77.039101 505.0 77.046532 172.0 77.050247 43.0 77.055206 11.0 77.057693 11.0 77.42244 11.0 78.04599 20.0 78.048477 20.0 79.04937 31.0 79.05439 92.0 79.059418 51.0 79.061928 41.0 84.959473 20.0 91.05162 51.0 91.054314 82.0 91.058357 20.0 91.06105 20.0 91.063744 20.0 93.065643 51.0 93.073807 31.0 103.047394 20.0 103.050262 41.0 103.053131 61.0 103.054558 61.0 103.055992 61.0 105.047447 21.0 106.716454 21.0 106.782082 21.0 107.041893 84.0 107.047737 314.0 107.052116 348.0 107.059418 32.0 107.084251 11.0 107.81443 11.0 121.063316 194.0 121.066422 174.0 121.074188 51.0 121.07885 20.0 149.052673 31.0 149.057846 51.0 149.061295 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720533 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-METHOXYTYRAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC1=C(C=CC(=C1)CCN)O INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720533 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720533 SCANS=211 50.017941 92.0 50.020939 71.0 50.027931 10.0 50.91547 10.0 51.02129 62.0 51.02634 243.0 51.034401 42.0 51.03743 17.0 52.031559 14.0 52.033588 20.0 52.035629 20.0 53.004429 14.0 53.038361 14.0 53.041439 31.0 53.044529 20.0 53.046581 10.0 53.048641 10.0 55.01701 10.0 55.0191 20.0 55.021191 31.0 55.023289 27.0 61.009281 24.0 61.012589 20.0 62.014568 48.0 62.016788 48.0 62.019009 78.0 63.020229 75.0 63.02359 170.0 63.025829 180.0 63.038158 10.0 63.040401 10.0 64.02832 10.0 64.031723 10.0 64.033974 14.0 64.84079 20.0 64.8442 20.0 64.848747 10.0 64.849876 10.0 64.890823 14.0 64.895363 8.0 65.041008 2390.0 65.055809 30.0 65.058083 25.0 65.061501 32.0 65.067192 18.0 66.046722 24.0 66.050163 14.0 66.052452 10.0 66.053596 10.0 67.055527 20.0 67.057838 14.0 68.030052 10.0 74.018791 17.0 75.024147 10.0 75.027817 10.0 76.803864 14.0 77.04158 806.0 77.072563 8.0 78.042236 14.0 78.043503 14.0 78.04599 27.0 78.049728 31.0 78.80983 14.0 78.81234 14.0 78.875008 10.0 79.045609 11.0 79.05439 695.0 79.069458 11.0 80.055367 14.0 80.060432 92.0 80.064217 112.0 80.073059 10.0 80.074333 10.0 80.075577 10.0 81.028343 10.0 81.030884 20.0 81.033417 17.0 81.034698 17.0 81.037239 17.0 82.04171 17.0 82.044273 10.0 89.032982 34.0 89.038307 133.0 89.040977 140.0 89.047638 27.0 90.044159 41.0 90.046837 68.0 90.049522 27.0 90.768967 14.0 90.773003 20.0 90.775688 48.0 90.781067 17.0 90.78376 17.0 90.785103 17.0 90.828163 17.0 90.833527 10.0 90.834877 10.0 90.923698 8.0 90.988319 8.0 90.98967 8.0 91.042191 9.0 91.054314 3908.0 91.066437 105.0 91.073174 14.0 91.07856 11.0 91.083946 8.0 91.094727 8.0 91.454819 10.0 91.629051 10.0 91.718262 10.0 91.75071 10.0 91.823753 10.0 92.013222 10.0 92.024063 17.0 92.026756 10.0 92.071457 14.0 93.032967 17.0 93.03569 17.0 93.068367 10.0 93.071091 10.0 93.072456 10.0 93.635773 10.0 94.039162 14.0 94.041901 24.0 95.045273 95.0 95.0494 153.0 95.057663 24.0 95.06041 17.0 102.049583 10.0 103.051697 41.0 103.054558 34.0 103.060303 20.0 103.063164 10.0 105.064812 10.0 105.066261 10.0 105.069153 14.0 105.073486 14.0 105.080727 14.0 107.038971 14.0 107.047737 160.0 107.050659 204.0 107.053581 129.0 107.063797 14.0 108.050552 31.0 108.054947 65.0 108.057892 75.0 108.068161 10.0 109.027077 10.0 110.034668 10.0 118.038132 34.0 118.044273 37.0 118.047333 17.0 118.051933 10.0 118.6847 14.0 119.049461 1134.0 119.063316 56.0 119.069489 12.0 119.751297 10.0 120.054283 10.0 120.058907 14.0 121.027603 10.0 123.075272 34.0 123.079971 44.0 123.084663 17.0 132.903229 17.0 132.906479 14.0 133.061127 10.0 133.06601 17.0 135.038757 24.0 135.045319 34.0 135.63324 17.0 136.037979 31.0 136.052795 406.0 136.064331 48.0 136.06926 10.0 136.070908 10.0 149.905273 10.0 149.908737 10.0 150.604355 20.0 150.609543 27.0 150.614746 14.0 150.746445 15.0 150.918076 14.0 151.074203 2254.0 151.096756 12.0 151.748169 10.0 151.873398 10.0 168.089584 10.0 168.100571 37.0 168.106064 17.0 168.111542 10.0 177.916412 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720534 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-QUINOLINECARBOXYLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=7124 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720534 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720534 SCANS=212 50.007961 16.0 50.01894 1529.0 50.031921 59.0 50.03492 19.0 50.03791 28.0 50.870159 41.0 50.871159 41.0 50.87418 44.0 50.878208 24.0 51.01424 16.0 51.02634 3592.0 51.03743 60.0 51.04147 23.0 51.04348 15.0 51.054581 17.0 52.018318 51.0 52.02137 112.0 52.02647 31.0 52.029518 20.0 52.03054 20.0 52.03257 17.0 53.041439 27.0 53.043499 20.0 61.01149 68.0 61.01479 17.0 62.014568 31.0 62.02013 31.0 63.022469 24.0 63.024712 20.0 63.026951 27.0 63.02919 20.0 63.030312 20.0 65.003441 17.0 73.006943 116.0 73.009361 129.0 73.016586 24.0 73.790642 24.0 73.793068 20.0 74.016357 2232.0 74.02729 69.0 74.03215 16.0 74.790787 51.0 74.794449 92.0 74.799332 71.0 74.805443 17.0 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31.0 129.972336 17.0 129.980377 17.0 129.988419 17.0 130.014175 21.0 130.023834 24.0 130.027054 40.0 130.04155 465.0 130.051208 51.0 130.054428 43.0 130.05925 26.0 130.112381 18.0 130.117218 18.0 130.133316 15.0 130.22995 17.0 130.239624 17.0 130.462036 24.0 130.523315 20.0 130.658829 17.0 130.684647 17.0 131.725967 17.0 131.779449 17.0 132.74379 17.0 146.058731 576.0 146.07579 32.0 154.036514 24.0 154.038254 24.0 154.040009 24.0 155.55397 31.0 155.559265 54.0 155.562775 31.0 155.566299 17.0 155.568069 17.0 156.043823 3290.0 156.063217 19.0 156.075562 16.0 156.084381 19.0 173.50972 41.0 173.513443 31.0 173.517151 20.0 173.520874 24.0 174.038208 19.0 174.053116 2513.0 174.073593 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720535 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SEROTONIN HYDROCHLORIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC2=C(C=C1O)C(=CN2)CCN.Cl INCHI=InChI=1S/C10H12N2O.ClH/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;/h1-2,5-6,12-13H,3-4,11H2;1H INCHIAUX=MDIGAZPGKJFIAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720535 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720535 SCANS=213 50.015949 20.0 50.017941 41.0 50.019939 31.0 50.020939 31.0 50.028931 20.0 51.023312 61.0 51.02533 61.0 51.028351 92.0 51.030369 61.0 51.035412 20.0 52.031559 20.0 52.038681 20.0 55.025379 20.0 55.934898 41.0 55.938061 31.0 55.94334 20.0 62.016788 20.0 63.022469 41.0 63.02359 41.0 63.025829 71.0 63.028069 41.0 63.031429 20.0 64.021553 20.0 64.032837 20.0 64.035103 20.0 65.03759 61.0 65.038727 61.0 65.041008 82.0 65.045563 41.0 67.042809 61.0 67.04512 41.0 67.04628 41.0 75.024147 20.0 76.81871 21.0 77.040337 268.0 77.049011 31.0 77.050247 31.0 77.05645 20.0 77.86277 11.0 78.032272 31.0 78.037262 31.0 78.041 20.0 78.044739 41.0 78.049728 51.0 78.053467 20.0 79.017998 20.0 79.040588 31.0 79.043098 20.0 79.05439 61.0 79.058159 61.0 89.031647 20.0 89.039642 204.0 89.047638 31.0 89.050301 20.0 90.041481 20.0 90.045502 71.0 90.04818 71.0 90.050858 51.0 90.056213 20.0 91.054314 41.0 91.057007 41.0 91.06105 20.0 92.05249 20.0 93.032967 20.0 94.039162 20.0 94.041901 31.0 96.962311 20.0 96.963699 20.0 103.048828 31.0 103.054558 163.0 103.060303 61.0 104.04718 71.0 104.050056 51.0 104.05294 82.0 104.057259 31.0 104.065903 20.0 105.032982 31.0 105.035873 20.0 105.038757 20.0 105.053238 31.0 105.056129 41.0 105.060471 41.0 105.064812 51.0 105.069153 82.0 105.072037 61.0 105.077843 51.0 107.044823 20.0 107.050659 20.0 107.053581 20.0 114.046501 41.0 114.762199 21.0 114.990662 21.0 115.039108 21.0 115.045174 43.0 115.054253 449.0 115.057281 417.0 115.063339 54.0 115.069397 32.0 115.282997 11.0 115.534752 11.0 116.043617 31.0 116.049713 71.0 116.057297 31.0 116.767067 21.0 117.058609 258.0 117.067772 42.0 117.070824 21.0 117.932327 31.0 120.044998 20.0 130.064087 174.0 130.065689 174.0 130.076965 20.0 131.041534 20.0 131.047989 61.0 131.051224 41.0 131.056076 20.0 131.059311 20.0 131.067383 61.0 131.070618 61.0 131.073853 31.0 131.07547 31.0 131.077087 31.0 131.081924 20.0 131.083542 20.0 131.085159 20.0 132.038849 20.0 132.040482 20.0 132.045349 51.0 132.048584 20.0 132.059937 31.0 132.072922 61.0 132.079407 225.0 132.082657 235.0 132.087524 61.0 132.090775 41.0 133.048111 102.0 133.054611 143.0 133.061127 61.0 133.06601 71.0 133.070908 31.0 140.043304 31.0 140.044983 31.0 140.048325 41.0 140.051666 61.0 141.049103 41.0 141.05246 51.0 141.055817 41.0 141.059174 41.0 141.060837 41.0 141.062515 41.0 142.058502 61.0 142.063553 123.0 142.066925 133.0 142.07196 71.0 142.075333 31.0 142.078705 20.0 143.049561 20.0 143.061371 20.0 143.069809 71.0 143.071503 71.0 143.076569 133.0 143.081635 31.0 143.083328 31.0 144.038971 20.0 144.040665 20.0 144.045746 20.0 144.049133 20.0 145.047089 20.0 145.050491 20.0 147.072159 20.0 158.055252 41.0 158.060577 61.0 158.064117 51.0 159.063126 174.0 159.066681 174.0 159.072021 112.0 159.079147 31.0 159.084488 43.0 159.576294 21.0 159.58342 21.0 159.590561 21.0 159.82782 21.0 160.074203 1221.0 160.093857 56.0 160.100998 11.0 160.134933 11.0 160.301102 11.0 160.64267 11.0 160.812683 11.0 161.079529 11.0 177.073853 20.0 177.075729 20.0 177.102036 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720536 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PTERINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CN=C(N1)S INCHI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) INCHIAUX=PDQAZBWRQCGBEV-UHFFFAOYSA-N PUBMED=7300 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720536 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720536 SCANS=214 52.0173 7.0 52.020359 7.0 52.023411 20.0 55.938061 10.0 56.042641 7.0 65.01255 14.0 65.015961 14.0 65.019379 7.0 67.028938 20.0 67.03125 24.0 67.034721 10.0 67.040497 7.0 68.019577 10.0 68.021896 14.0 68.026558 68.0 68.030052 41.0 68.032379 17.0 68.035873 7.0 69.00692 10.0 69.010437 17.0 69.013947 10.0 69.044449 17.0 69.046799 20.0 69.050323 14.0 72.94062 10.0 77.013077 7.0 79.030548 14.0 80.038963 7.0 92.018639 10.0 92.024063 65.0 92.026756 61.0 92.029472 27.0 92.032181 17.0 92.034889 10.0 92.040314 7.0 92.041656 7.0 94.03643 10.0 94.039162 17.0 94.041901 37.0 94.04464 14.0 96.055344 24.0 96.060883 7.0 104.025581 7.0 119.034058 99.0 119.044838 14.0 119.049461 7.0 121.043129 10.0 121.049339 44.0 121.054001 31.0 121.060211 17.0 122.032913 10.0 122.036034 20.0 136.087387 7.0 147.019104 10.0 147.02594 51.0 147.027664 51.0 147.031082 58.0 147.037933 17.0 147.041351 10.0 164.042053 17.0 164.04567 20.0 164.054703 174.0 164.056519 174.0 164.072784 17.0 164.076401 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720537 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-AMINOBENZOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=978 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720537 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720537 SCANS=215 50.006962 20.0 50.008961 12.0 50.017941 1425.0 50.02993 64.0 50.032921 43.0 50.036911 16.0 50.059879 9.0 50.872169 25.0 50.87418 29.0 50.878208 10.0 51.018269 22.0 51.02634 2662.0 51.039452 62.0 51.04147 28.0 51.04348 21.0 51.044491 21.0 51.04752 23.0 51.051552 10.0 51.064659 10.0 51.293911 10.0 52.008141 12.0 52.0173 22.0 52.019341 27.0 52.023411 25.0 52.02647 12.0 53.004429 100.0 53.006489 74.0 53.008541 63.0 53.010601 39.0 53.040409 27.0 53.042469 27.0 54.031971 14.0 54.037159 51.0 54.03923 51.0 54.042351 29.0 54.044418 12.0 61.004871 22.0 61.008179 49.0 61.01149 47.0 62.017899 92.0 62.02346 16.0 63.022469 96.0 63.024712 161.0 63.032551 25.0 63.033669 25.0 63.037041 10.0 64.020416 14.0 64.030586 31.0 64.033974 22.0 64.036232 18.0 64.84079 65.0 64.843063 65.0 64.845337 61.0 64.849876 22.0 64.855568 12.0 64.877167 18.0 64.881721 12.0 64.882858 12.0 65.005722 14.0 65.029617 27.0 65.041008 7356.0 65.051247 153.0 65.055809 43.0 65.058083 16.0 65.062637 20.0 65.064919 27.0 65.074028 10.0 65.348747 12.0 65.393272 10.0 65.40583 10.0 65.500618 10.0 65.532623 12.0 65.582901 10.0 65.58519 10.0 65.588623 10.0 65.620644 10.0 65.625214 10.0 65.629784 10.0 65.696129 10.0 65.757927 12.0 65.846107 12.0 65.848396 10.0 65.850693 10.0 66.012306 12.0 66.014603 10.0 66.02951 12.0 66.032951 39.0 66.035248 60.0 66.037537 61.0 66.039833 53.0 66.049011 651.0 66.059341 49.0 66.063927 9.0 67.04628 58.0 67.052063 116.0 67.056679 280.0 67.069397 22.0 68.04985 12.0 68.05101 12.0 73.006943 141.0 73.009361 155.0 73.017799 16.0 73.790642 16.0 74.016357 1570.0 74.028503 63.0 74.034576 9.0 74.792007 10.0 74.794449 25.0 74.79689 27.0 74.799332 10.0 74.800552 10.0 75.024147 2875.0 75.046158 11.0 75.048607 14.0 76.030144 112.0 76.032593 114.0 76.03875 35.0 76.042442 18.0 76.798912 16.0 76.803864 63.0 76.807571 59.0 76.811287 22.0 76.814987 18.0 76.847168 14.0 76.849648 12.0 76.850883 12.0 76.855827 10.0 77.022987 10.0 77.040337 6333.0 77.051491 79.0 77.05645 12.0 77.058929 15.0 77.062637 9.0 77.392632 10.0 77.396347 10.0 77.421204 10.0 77.537987 10.0 78.006088 12.0 78.034767 118.0 78.037262 106.0 78.043503 16.0 78.04599 25.0 91.765587 18.0 91.771004 12.0 92.024063 14.0 92.028107 22.0 92.032181 13.0 92.049782 1439.0 92.06604 14.0 92.068748 16.0 92.767647 16.0 92.770363 20.0 92.773087 18.0 92.775803 20.0 92.779877 10.0 92.783958 10.0 93.027519 27.0 93.032967 112.0 93.03569 116.0 93.046593 103.0 93.057472 2576.0 93.079262 10.0 93.771042 10.0 93.776512 20.0 93.779243 31.0 93.783348 22.0 93.83667 10.0 94.066544 2363.0 94.080238 22.0 95.045273 10.0 95.046654 10.0 95.050774 12.0 95.054901 10.0 103.018738 283.0 105.040207 22.0 105.043114 27.0 105.045998 31.0 105.047447 31.0 119.67099 10.0 119.675629 12.0 120.044998 1326.0 121.027603 653.0 121.043129 58.0 121.049339 31.0 137.040894 35.0 137.044189 57.0 137.045853 57.0 137.049149 47.0 137.624863 82.0 137.628174 90.0 137.639755 29.0 137.64473 10.0 137.648041 12.0 137.699387 18.0 137.704361 20.0 137.712646 10.0 137.991089 9.0 138.054108 5297.0 138.538864 10.0 138.543839 18.0 138.548828 14.0 138.557144 12.0 138.558807 12.0 138.562119 18.0 138.648544 10.0 138.743301 10.0 138.839767 10.0 139.012802 10.0 139.039444 18.0 139.046097 10.0 149.033722 145.0 149.038895 104.0 149.044067 39.0 149.049225 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720538 PEPMASS=110.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=2-AMINOPHENOL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[O-]S(=O)(=O)SS(=O)(=O)[O-] INCHI=InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 INCHIAUX=KRURGYOKPVLRHQ-UHFFFAOYSA-L PUBMED=491 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720538 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720538 SCANS=216 50.006962 6.0 50.017941 47.0 50.019939 35.0 50.025928 8.0 50.03392 6.0 51.013229 10.0 51.015251 8.0 51.016251 8.0 51.02129 8.0 51.023312 18.0 51.02533 33.0 51.028351 14.0 51.029362 14.0 51.03138 12.0 51.034401 6.0 51.035412 6.0 52.019341 41.0 52.022388 33.0 52.0285 8.0 53.00032 6.0 53.00238 16.0 53.005459 20.0 53.006489 20.0 53.010601 16.0 53.015739 6.0 53.940701 8.0 54.03508 6.0 54.037159 12.0 54.0382 12.0 55.933842 6.0 55.937012 8.0 60.00127 6.0 60.002369 6.0 61.009281 25.0 61.01149 33.0 61.018101 6.0 62.012341 18.0 62.014568 37.0 62.017899 43.0 62.019009 43.0 62.025681 14.0 63.02359 65.0 63.026951 82.0 63.033669 10.0 64.019287 22.0 64.021553 10.0 64.024933 8.0 64.029457 8.0 64.030586 8.0 64.031723 8.0 64.035103 10.0 64.84079 16.0 64.843063 20.0 64.846474 12.0 65.02507 14.0 65.027344 14.0 65.029617 15.0 65.041008 2128.0 65.059219 8.0 65.063766 8.0 65.359016 6.0 65.40583 6.0 65.513184 6.0 65.574913 8.0 66.011162 10.0 66.031807 45.0 66.035248 69.0 66.039833 57.0 66.043266 22.0 66.04557 12.0 66.047867 8.0 66.489143 6.0 67.042809 14.0 67.047432 8.0 67.055527 8.0 73.005737 8.0 73.009361 14.0 74.012718 37.0 74.015137 47.0 74.017578 53.0 74.021217 20.0 74.024857 8.0 75.011917 6.0 75.024147 12.0 76.015373 8.0 76.019058 10.0 80.046539 6.0 80.050323 12.0 80.055367 6.0 81.055031 6.0 81.06012 8.0 81.934341 8.0 81.938171 6.0 82.062172 8.0 82.064728 12.0 82.068573 14.0 82.071121 8.0 90.030769 10.0 90.034782 10.0 90.03746 6.0 91.042191 6.0 91.043541 6.0 91.046227 12.0 91.048927 6.0 91.765587 10.0 91.766937 10.0 91.771004 8.0 91.775047 17.0 92.05114 1147.0 92.070099 7.0 92.083649 7.0 92.485046 6.0 92.680649 6.0 92.796204 6.0 93.032967 151.0 93.03569 147.0 93.043861 14.0 93.047943 8.0 93.053391 8.0 109.71801 12.0 109.720963 8.0 109.780121 6.0 110.061333 832.0 110.079086 9.0 110.694603 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720539 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-AMINO-4-HYDROXYBENZOIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(=O)O)N)O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=65083 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720539 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720539 SCANS=217 50.003971 5.0 50.008961 6.0 50.017941 267.0 50.032921 8.0 50.872169 5.0 50.87418 5.0 51.012218 30.0 51.015251 25.0 51.018269 17.0 51.02734 412.0 51.039452 9.0 51.04348 8.0 51.044491 8.0 52.020359 335.0 52.022388 294.0 52.03054 59.0 52.033588 67.0 52.036652 63.0 52.042759 6.0 52.043781 6.0 52.878101 14.0 52.87912 14.0 52.88118 23.0 52.883228 23.0 52.886311 8.0 52.888359 8.0 52.90992 5.0 53.004429 97.0 53.006489 96.0 53.015739 10.0 53.02499 5.0 53.031158 7.0 53.041439 2461.0 53.059952 37.0 53.06612 8.0 53.069199 7.0 53.075371 6.0 53.435928 6.0 53.536079 5.0 53.710781 5.0 54.037159 145.0 54.04858 10.0 54.050652 6.0 55.02224 88.0 55.027481 18.0 55.032711 5.0 55.055759 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154.543259 5.0 154.550278 6.0 154.562561 9.0 154.564316 9.0 154.571335 5.0 154.578354 7.0 154.581863 6.0 154.590652 7.0 154.595917 6.0 154.601181 6.0 154.629257 5.0 154.648575 6.0 154.652084 5.0 154.659103 5.0 154.681931 7.0 154.687195 7.0 154.703003 9.0 154.715286 6.0 154.741623 7.0 154.755676 7.0 154.762695 7.0 154.76973 11.0 154.776749 5.0 154.787292 8.0 154.790802 5.0 154.797821 5.0 154.815384 5.0 154.820663 6.0 154.845245 5.0 154.84877 6.0 154.857544 5.0 154.864578 5.0 154.868088 6.0 154.873352 8.0 154.878632 6.0 154.880386 6.0 154.889175 7.0 154.901474 5.0 154.917282 5.0 154.926071 6.0 154.957687 5.0 154.970001 6.0 154.975266 6.0 154.9823 6.0 154.987564 7.0 155.015686 6.0 155.028 6.0 155.056122 7.0 155.082489 5.0 155.149292 7.0 155.196777 5.0 155.209091 5.0 155.212601 6.0 155.270645 6.0 155.282959 5.0 155.289993 5.0 155.309341 6.0 155.339249 6.0 155.349808 5.0 155.362122 6.0 155.365646 6.0 155.37796 5.0 155.37973 5.0 155.407883 6.0 155.416672 6.0 155.420197 5.0 155.522293 5.0 155.524048 5.0 155.541656 6.0 155.552216 5.0 155.582153 5.0 155.650833 6.0 155.666672 5.0 155.689575 5.0 155.749466 5.0 155.826996 5.0 155.923935 5.0 156.139053 5.0 157.002823 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720540 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ANTHRANILATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720540 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720540 SCANS=218 50.006962 20.0 50.008961 12.0 50.017941 1425.0 50.02993 64.0 50.032921 43.0 50.036911 16.0 50.059879 9.0 50.872169 25.0 50.87418 29.0 50.878208 10.0 51.018269 22.0 51.02634 2662.0 51.039452 62.0 51.04147 28.0 51.04348 21.0 51.044491 21.0 51.04752 23.0 51.051552 10.0 51.064659 10.0 51.293911 10.0 52.008141 12.0 52.0173 22.0 52.019341 27.0 52.023411 25.0 52.02647 12.0 53.004429 100.0 53.006489 74.0 53.008541 63.0 53.010601 39.0 53.040409 27.0 53.042469 27.0 54.031971 14.0 54.037159 51.0 54.03923 51.0 54.042351 29.0 54.044418 12.0 61.004871 22.0 61.008179 49.0 61.01149 47.0 62.017899 92.0 62.02346 16.0 63.022469 96.0 63.024712 161.0 63.032551 25.0 63.033669 25.0 63.037041 10.0 64.020416 14.0 64.030586 31.0 64.033974 22.0 64.036232 18.0 64.84079 65.0 64.843063 65.0 64.845337 61.0 64.849876 22.0 64.855568 12.0 64.877167 18.0 64.881721 12.0 64.882858 12.0 65.005722 14.0 65.029617 27.0 65.041008 7356.0 65.051247 153.0 65.055809 43.0 65.058083 16.0 65.062637 20.0 65.064919 27.0 65.074028 10.0 65.348747 12.0 65.393272 10.0 65.40583 10.0 65.500618 10.0 65.532623 12.0 65.582901 10.0 65.58519 10.0 65.588623 10.0 65.620644 10.0 65.625214 10.0 65.629784 10.0 65.696129 10.0 65.757927 12.0 65.846107 12.0 65.848396 10.0 65.850693 10.0 66.012306 12.0 66.014603 10.0 66.02951 12.0 66.032951 39.0 66.035248 60.0 66.037537 61.0 66.039833 53.0 66.049011 651.0 66.059341 49.0 66.063927 9.0 67.04628 58.0 67.052063 116.0 67.056679 280.0 67.069397 22.0 68.04985 12.0 68.05101 12.0 73.006943 141.0 73.009361 155.0 73.017799 16.0 73.790642 16.0 74.016357 1570.0 74.028503 63.0 74.034576 9.0 74.792007 10.0 74.794449 25.0 74.79689 27.0 74.799332 10.0 74.800552 10.0 75.024147 2875.0 75.046158 11.0 75.048607 14.0 76.030144 112.0 76.032593 114.0 76.03875 35.0 76.042442 18.0 76.798912 16.0 76.803864 63.0 76.807571 59.0 76.811287 22.0 76.814987 18.0 76.847168 14.0 76.849648 12.0 76.850883 12.0 76.855827 10.0 77.022987 10.0 77.040337 6333.0 77.051491 79.0 77.05645 12.0 77.058929 15.0 77.062637 9.0 77.392632 10.0 77.396347 10.0 77.421204 10.0 77.537987 10.0 78.006088 12.0 78.034767 118.0 78.037262 106.0 78.043503 16.0 78.04599 25.0 91.765587 18.0 91.771004 12.0 92.024063 14.0 92.028107 22.0 92.032181 13.0 92.049782 1439.0 92.06604 14.0 92.068748 16.0 92.767647 16.0 92.770363 20.0 92.773087 18.0 92.775803 20.0 92.779877 10.0 92.783958 10.0 93.027519 27.0 93.032967 112.0 93.03569 116.0 93.046593 103.0 93.057472 2576.0 93.079262 10.0 93.771042 10.0 93.776512 20.0 93.779243 31.0 93.783348 22.0 93.83667 10.0 94.066544 2363.0 94.080238 22.0 95.045273 10.0 95.046654 10.0 95.050774 12.0 95.054901 10.0 103.018738 283.0 105.040207 22.0 105.043114 27.0 105.045998 31.0 105.047447 31.0 119.67099 10.0 119.675629 12.0 120.044998 1326.0 121.027603 653.0 121.043129 58.0 121.049339 31.0 137.040894 35.0 137.044189 57.0 137.045853 57.0 137.049149 47.0 137.624863 82.0 137.628174 90.0 137.639755 29.0 137.64473 10.0 137.648041 12.0 137.699387 18.0 137.704361 20.0 137.712646 10.0 137.991089 9.0 138.054108 5297.0 138.538864 10.0 138.543839 18.0 138.548828 14.0 138.557144 12.0 138.558807 12.0 138.562119 18.0 138.648544 10.0 138.743301 10.0 138.839767 10.0 139.012802 10.0 139.039444 18.0 139.046097 10.0 149.033722 145.0 149.038895 104.0 149.044067 39.0 149.049225 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720541 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720541 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720541 SCANS=219 50.017941 361.0 50.020939 335.0 50.028931 48.0 50.031921 20.0 50.798698 11.0 50.870159 15.0 50.872169 15.0 50.926559 11.0 51.013229 11.0 51.01424 11.0 51.02634 1136.0 51.036419 103.0 51.038441 57.0 51.04147 36.0 51.04348 20.0 51.04752 13.0 52.018318 20.0 52.022388 31.0 52.0285 15.0 53.038361 15.0 53.041439 20.0 61.00708 15.0 61.012589 26.0 62.014568 15.0 62.017899 46.0 62.019009 46.0 62.02457 15.0 63.026951 153.0 63.031429 31.0 63.03479 15.0 64.029457 20.0 64.032837 46.0 64.036232 20.0 67.041656 15.0 73.009361 15.0 74.016357 46.0 74.017578 46.0 75.018044 31.0 75.021713 61.0 75.026604 112.0 75.031487 26.0 75.035156 15.0 76.0289 20.0 76.032593 51.0 76.801392 36.0 76.802628 36.0 76.806343 51.0 76.811287 15.0 76.896683 17.0 76.962303 13.0 76.977158 12.0 76.993263 12.0 77.040337 4275.0 77.057693 22.0 78.033524 26.0 78.034767 26.0 78.041 15.0 78.044739 26.0 78.047234 20.0 88.768112 21.0 88.811996 11.0 89.030319 22.0 89.038307 536.0 89.040977 574.0 89.050301 43.0 89.051628 43.0 90.036133 21.0 90.040154 31.0 90.044159 182.0 90.046837 286.0 90.0522 115.0 90.057564 31.0 90.062912 15.0 95.050774 15.0 101.038193 92.0 101.04528 36.0 102.031052 31.0 102.033897 36.0 102.046738 305.0 102.05529 52.0 102.060997 16.0 102.735237 31.0 102.739532 26.0 102.742393 15.0 102.746681 20.0 102.801064 12.0 102.882668 12.0 103.054558 2593.0 104.050056 153.0 117.046387 21.0 117.049438 62.0 117.057083 262.0 117.060127 230.0 127.649231 16.0 127.660393 21.0 128.049866 639.0 128.062653 58.0 128.067444 21.0 129.046997 20.0 129.055008 41.0 129.059814 31.0 129.063034 26.0 129.658691 92.0 129.661911 153.0 129.665131 128.0 129.671555 51.0 129.677979 26.0 129.6828 15.0 129.72139 15.0 129.726212 15.0 129.729431 20.0 129.731033 20.0 129.732651 20.0 129.737473 15.0 130.002914 13.0 130.012573 17.0 130.046371 13.0 130.064087 11294.0 130.080185 156.0 130.083405 70.0 130.088226 26.0 130.097885 31.0 130.436234 15.0 130.550735 12.0 130.562027 15.0 130.634628 15.0 130.647522 15.0 130.653976 15.0 130.679794 15.0 130.715302 15.0 130.716919 15.0 130.721756 15.0 130.823471 15.0 130.888062 15.0 130.915512 15.0 130.934891 15.0 130.955902 15.0 130.960739 15.0 130.978516 15.0 130.989822 15.0 131.059311 15.0 131.060928 15.0 131.064148 26.0 131.067383 56.0 131.073853 41.0 131.078705 20.0 131.11264 15.0 131.149826 15.0 131.170837 15.0 131.193466 15.0 131.385956 15.0 131.392426 15.0 131.40538 15.0 131.48468 15.0 131.585052 15.0 132.076172 15.0 132.085907 15.0 132.26442 15.0 134.054657 15.0 158.057022 51.0 158.058792 51.0 158.062347 51.0 175.516281 21.0 175.523758 15.0 176.053436 21.0 176.066559 542.0 176.072174 557.0 176.090897 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720542 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="2,5-DIHYDROXYBENZOATE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1O)C(=O)O)O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=3469 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720542 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720542 SCANS=220 50.017109 14.0 50.019112 14.0 50.021111 7.0 50.02211 7.0 50.023102 7.0 51.023479 14.0 51.02449 14.0 51.026508 20.0 51.027519 20.0 51.02953 14.0 51.032558 10.0 51.033569 10.0 52.033772 10.0 52.035801 10.0 53.00256 10.0 53.004608 20.0 53.006672 14.0 53.00872 17.0 53.040588 136.0 53.042641 150.0 53.044701 116.0 53.051899 17.0 53.053959 10.0 53.058071 10.0 53.07349 7.0 53.089951 7.0 55.01823 7.0 55.020329 17.0 55.022419 24.0 55.02557 17.0 55.932968 14.0 55.935089 20.0 55.937191 44.0 55.939308 24.0 55.942471 14.0 55.944592 7.0 55.946701 7.0 62.018108 10.0 62.021439 7.0 62.02256 7.0 63.021549 7.0 63.022671 7.0 63.024921 24.0 63.030521 7.0 63.031639 7.0 65.03553 10.0 65.041222 34.0 65.04464 17.0 65.054893 7.0 67.053436 7.0 67.935997 7.0 67.946472 7.0 68.99894 126.0 69.003632 88.0 69.011841 10.0 72.936043 7.0 80.786087 7.0 80.787354 7.0 80.791161 7.0 80.793701 7.0 81.023529 7.0 81.036232 576.0 81.047668 18.0 81.050217 14.0 81.069267 7.0 81.078178 4.0 81.774963 7.0 83.096382 7.0 93.03054 10.0 93.033257 14.0 93.035988 17.0 93.038712 14.0 108.02449 7.0 108.027428 7.0 109.018593 10.0 109.027443 218.0 109.030388 221.0 109.040703 17.0 111.04129 10.0 111.042778 10.0 111.047241 10.0 113.941368 7.0 118.920486 7.0 121.041962 10.0 136.597153 10.0 136.603745 7.0 136.681305 7.0 136.942184 7.0 137.004974 7.0 137.0215 783.0 137.039673 35.0 137.395203 4.0 137.530914 4.0 155.024979 10.0 155.028488 27.0 155.031998 48.0 155.037277 54.0 155.044312 7.0 155.046066 7.0 155.140991 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720543 PEPMASS=215.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DETHIOBIOTIN [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=445027 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720543 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720543 SCANS=221 50.016109 31.0 50.020111 44.0 50.024101 17.0 51.022469 37.0 51.025501 99.0 51.027519 102.0 51.02953 61.0 51.033569 37.0 51.03558 17.0 53.03545 17.0 53.040588 355.0 53.045731 191.0 53.050869 56.0 53.053959 17.0 54.03215 17.0 54.037338 71.0 54.040451 44.0 54.04356 20.0 54.891609 20.0 55.021381 269.0 55.023472 221.0 55.026611 95.0 55.028709 49.0 55.0308 24.0 55.038132 15.0 55.058029 1395.0 55.065361 145.0 55.067459 94.0 55.072701 25.0 55.076889 17.0 55.08213 20.0 56.01535 78.0 56.01852 41.0 56.02063 31.0 56.022751 17.0 56.02697 18.0 56.053391 686.0 56.062901 48.0 56.065022 30.0 56.069248 15.0 56.070301 15.0 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197.712799 112.0 197.720734 31.0 197.730667 54.0 197.736618 41.0 197.746552 17.0 197.84581 17.0 197.875595 20.0 197.945099 17.0 197.968933 20.0 198.056335 31.0 198.064285 31.0 198.127869 17.0 198.155685 20.0 198.61499 20.0 214.464813 27.0 215.137222 1752.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720544 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYLSEROTONIN [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)O INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=903 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720544 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720544 SCANS=222 50.014118 36.0 50.01511 36.0 50.017109 102.0 50.019112 112.0 50.02211 82.0 50.024101 46.0 50.028099 20.0 51.019451 16.0 51.025501 337.0 51.03054 175.0 51.03458 69.0 51.037601 16.0 52.024601 20.0 52.031731 26.0 52.035801 36.0 53.038528 20.0 53.039558 20.0 53.040588 20.0 53.043671 46.0 53.046761 31.0 54.034229 31.0 54.037338 56.0 54.040451 31.0 54.04253 26.0 55.017189 41.0 55.019279 77.0 55.022419 128.0 55.02766 26.0 60.047409 31.0 61.00948 41.0 62.015881 36.0 62.019218 71.0 62.021439 51.0 62.02478 16.0 63.026039 265.0 63.036129 16.0 64.024017 20.0 64.031921 20.0 64.033051 20.0 64.846687 16.0 65.042358 624.0 65.052597 16.0 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201.450073 21.0 202.06163 21.0 202.085709 945.0 219.093445 47.0 219.114334 720.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720545 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-LEUCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=70912 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720545 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720545 SCANS=223 55.020329 41.0 55.023472 31.0 55.02766 20.0 55.053841 31.0 55.05489 31.0 55.05698 20.0 55.060131 41.0 56.05022 20.0 56.053391 20.0 57.023548 20.0 57.070469 20.0 60.044121 20.0 60.047409 51.0 60.049591 61.0 60.055061 31.0 69.074013 112.0 69.076347 71.0 69.078697 31.0 72.040627 20.0 72.045433 41.0 72.047829 41.0 72.053818 20.0 73.031311 41.0 73.036133 20.0 73.065086 20.0 73.066299 20.0 73.06871 31.0 77.038116 20.0 85.829842 41.0 85.836388 102.0 85.840309 31.0 85.842934 20.0 85.850769 31.0 85.85862 20.0 85.875633 20.0 85.879547 20.0 85.883476 20.0 85.891327 47.0 86.035294 24.0 86.065407 24.0 86.068031 24.0 86.09816 5020.0 86.109947 69.0 86.113876 14.0 86.22657 14.0 86.264587 14.0 86.314423 14.0 86.41806 20.0 86.466621 41.0 86.481056 20.0 86.505997 20.0 86.507317 20.0 86.515198 20.0 86.525703 20.0 86.59137 20.0 86.593987 20.0 86.608452 20.0 86.646553 20.0 86.676773 20.0 86.701752 20.0 86.709633 20.0 86.718842 31.0 86.74382 20.0 86.775383 20.0 86.818771 31.0 86.858238 20.0 86.960892 20.0 87.021446 20.0 87.03067 20.0 87.151871 20.0 87.56881 20.0 87.808067 20.0 88.196091 20.0 89.381264 20.0 112.007317 21.0 118.029312 21.0 127.718231 21.0 127.775673 21.0 128.096603 53.0 128.107788 696.0 128.118973 53.0 128.122177 64.0 128.15094 11.0 128.163727 11.0 128.32518 21.0 129.172516 20.0 131.694 31.0 131.698853 21.0 131.705338 21.0 131.907913 21.0 132.014954 21.0 132.102554 1390.0 132.120392 33.0 132.139862 11.0 132.211273 11.0 132.294067 11.0 132.501984 11.0 132.640137 11.0 155.617859 20.0 156.091934 20.0 156.095459 41.0 156.100754 123.0 156.107803 61.0 156.111328 51.0 156.114853 20.0 174.098358 20.0 174.10582 71.0 174.113266 112.0 174.116989 71.0 174.122574 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720546 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="2',4'-DIHYDROXYACETOPHENONE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)C1=C(C=C(C=C1)O)O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=6990 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720546 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720546 SCANS=224 50.019112 350.0 50.028099 40.0 50.03009 29.0 50.032089 12.0 50.039082 6.0 50.872341 14.0 50.874359 12.0 50.87738 6.0 51.017429 5.0 51.026508 961.0 51.042641 18.0 51.04668 9.0 51.047691 9.0 51.049702 7.0 51.054741 6.0 51.056759 7.0 52.031731 8.0 52.033772 8.0 52.035801 10.0 53.003578 61.0 53.005638 84.0 53.00975 41.0 53.01181 27.0 53.038528 45.0 53.041611 90.0 53.043671 76.0 53.048809 20.0 53.050869 18.0 53.053959 6.0 53.054981 6.0 53.939838 6.0 55.015091 10.0 55.019279 106.0 55.022419 131.0 55.024521 78.0 55.029751 20.0 55.032902 6.0 55.055939 6.0 55.059078 12.0 61.006168 10.0 61.008381 25.0 61.01059 18.0 61.012791 12.0 61.0172 6.0 61.020512 6.0 62.01255 20.0 62.016991 65.0 62.021439 33.0 62.02478 12.0 62.027 10.0 63.026039 145.0 63.028278 120.0 63.032761 25.0 63.036129 10.0 64.035316 12.0 65.041222 147.0 65.04805 33.0 65.051468 10.0 65.053741 8.0 66.009087 6.0 67.017601 8.0 67.019913 10.0 67.022217 8.0 68.7892 10.0 68.793877 6.0 68.99894 475.0 69.010674 21.0 69.016533 5.0 69.034119 9.0 69.038811 7.0 74.015388 10.0 74.019043 14.0 74.021461 6.0 74.023888 8.0 75.02562 12.0 76.802879 20.0 76.806587 27.0 76.810303 14.0 76.812767 12.0 76.823914 6.0 76.846184 6.0 76.849899 8.0 77.004662 18.0 77.014572 9.0 77.040588 3032.0 77.059181 5.0 77.328323 6.0 77.380463 6.0 77.406548 6.0 77.440079 6.0 77.595444 6.0 77.61161 6.0 77.621559 6.0 77.660118 6.0 77.724823 6.0 78.043747 14.0 78.047493 43.0 78.051231 25.0 78.053726 10.0 78.058723 8.0 79.020767 14.0 79.024529 15.0 79.055908 399.0 79.068459 17.0 79.309647 6.0 81.033691 45.0 81.036232 31.0 81.037514 31.0 83.046204 10.0 83.050056 27.0 83.052643 14.0 89.03727 22.0 89.042587 12.0 93.027817 14.0 93.033257 51.0 93.035988 51.0 93.044159 14.0 95.045578 6.0 95.051086 8.0 98.012154 18.0 98.014954 8.0 98.017754 16.0 98.020554 16.0 105.034767 6.0 105.039108 8.0 105.043449 8.0 105.046341 12.0 105.049232 12.0 106.715332 18.0 106.719711 25.0 106.724083 18.0 106.729919 6.0 106.731377 6.0 106.776588 8.0 106.788261 6.0 106.986748 5.0 107.037857 5.0 107.049553 2266.0 107.069992 10.0 107.074371 8.0 107.394524 6.0 107.495483 6.0 107.52475 6.0 107.80159 8.0 107.836769 6.0 107.981941 6.0 107.99955 8.0 108.191818 6.0 109.161613 6.0 110.037987 6.0 111.04129 102.0 111.042778 102.0 111.044273 102.0 111.051697 43.0 111.056168 10.0 117.036072 6.0 134.617935 6.0 134.622849 18.0 134.629395 16.0 134.634308 16.0 134.637589 8.0 134.712936 8.0 135.044113 2276.0 135.058884 70.0 135.063797 27.0 135.068726 8.0 135.656693 6.0 135.959396 6.0 137.023148 12.0 137.028107 8.0 152.568802 10.0 152.57579 22.0 152.582764 37.0 152.586243 22.0 152.587982 22.0 152.589737 22.0 152.594971 8.0 152.601944 8.0 152.610657 8.0 152.662979 12.0 152.673447 10.0 153.038208 7.0 153.053925 2909.0 153.679794 8.0 153.690292 6.0 153.725296 6.0 153.749802 6.0 153.756805 6.0 153.784805 6.0 153.837326 6.0 153.888107 6.0 154.070297 6.0 154.138641 6.0 154.45076 6.0 155.097046 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720547 PEPMASS=190.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=METHYL INDOLE-3-ACETATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC(=O)CC1=CNC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720547 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720547 SCANS=225 50.019112 439.0 50.032089 15.0 50.040081 11.0 50.873348 20.0 51.013401 17.0 51.026508 1567.0 51.036591 93.0 51.039619 36.0 51.043652 16.0 52.019508 12.0 52.021549 20.0 52.023579 22.0 52.030708 12.0 53.040588 12.0 53.043671 20.0 59.013779 12.0 61.01059 12.0 62.019218 31.0 62.021439 20.0 63.026039 125.0 63.028278 88.0 63.033878 16.0 63.035 16.0 64.031921 33.0 64.035316 25.0 74.017807 63.0 74.022667 16.0 75.02562 143.0 75.028061 100.0 75.03051 55.0 75.032951 14.0 76.027924 12.0 76.032837 39.0 76.035309 31.0 76.804123 88.0 76.807823 71.0 76.843712 12.0 76.846184 14.0 76.849899 20.0 77.040588 6702.0 77.054222 40.0 77.056702 19.0 77.059181 12.0 77.060417 12.0 77.065376 11.0 77.108757 11.0 77.573059 12.0 77.703667 12.0 77.85804 12.0 78.030029 18.0 78.033783 29.0 78.037514 31.0 78.043747 25.0 78.046242 35.0 78.049988 16.0 89.038597 396.0 89.041267 399.0 89.050591 28.0 89.053253 21.0 90.036423 17.0 90.039093 19.0 90.044456 186.0 90.047127 243.0 90.057854 21.0 91.041138 12.0 91.053261 12.0 91.055946 14.0 101.039932 145.0 101.04277 112.0 101.051277 14.0 102.032806 49.0 102.038513 65.0 102.047073 517.0 102.057037 63.0 102.059898 39.0 102.737 33.0 102.739861 33.0 102.742722 27.0 103.054893 3890.0 103.076393 15.0 103.079247 13.0 104.048958 147.0 104.051826 133.0 104.060478 16.0 104.063347 12.0 105.044891 33.0 105.049232 16.0 117.057457 269.0 127.039513 12.0 127.041107 12.0 127.648041 16.0 127.654427 12.0 127.657623 14.0 128.048676 1555.0 129.044205 22.0 129.045807 22.0 129.049011 31.0 129.05542 86.0 129.058624 90.0 129.061844 53.0 129.663925 263.0 129.670364 156.0 129.68483 20.0 129.691254 12.0 129.721802 12.0 129.729843 33.0 129.736282 33.0 129.739487 27.0 129.741104 27.0 129.744324 20.0 129.749146 14.0 129.750748 14.0 129.755569 12.0 130.017807 12.0 130.041962 18.0 130.064499 23073.0 130.085434 20.0 130.088654 25.0 130.27388 20.0 130.2771 18.0 130.428604 14.0 130.431824 14.0 130.443115 16.0 130.447952 18.0 130.464066 14.0 130.510834 16.0 130.514053 16.0 130.525345 14.0 130.531799 18.0 130.539856 74.0 130.544708 39.0 130.552765 45.0 130.560837 27.0 130.564056 18.0 130.567276 16.0 130.57373 12.0 130.599548 14.0 130.614059 22.0 130.623749 16.0 130.628586 18.0 130.631805 20.0 130.636658 16.0 130.639877 20.0 130.643112 16.0 130.646332 16.0 130.652786 20.0 130.656021 20.0 130.659241 20.0 130.664078 16.0 130.66893 20.0 130.680222 12.0 130.683441 12.0 130.689896 12.0 130.691513 12.0 130.699585 12.0 130.704422 18.0 130.709274 12.0 130.715729 18.0 130.720566 16.0 130.723801 18.0 130.725403 18.0 130.728638 16.0 130.731873 20.0 130.735092 16.0 130.738327 27.0 130.744781 16.0 130.748001 16.0 130.751236 18.0 130.756073 16.0 130.762527 14.0 130.765762 14.0 130.770599 14.0 130.778671 12.0 130.801285 25.0 130.807739 20.0 130.814194 12.0 130.819046 31.0 130.82872 16.0 130.831955 22.0 130.83519 18.0 130.838409 16.0 130.844879 12.0 130.846481 12.0 130.849716 12.0 130.852951 12.0 130.875549 12.0 130.880402 14.0 130.893326 14.0 130.901398 14.0 130.907852 14.0 130.90947 14.0 130.917542 12.0 130.920776 12.0 130.925629 12.0 130.927246 12.0 130.933701 18.0 130.938553 12.0 130.948242 12.0 130.978928 18.0 130.980545 18.0 130.98378 16.0 130.985397 16.0 130.995087 27.0 130.998322 20.0 131.001556 20.0 131.004791 18.0 131.009628 16.0 131.017715 12.0 131.020935 18.0 131.025787 12.0 131.027405 12.0 131.03064 22.0 131.035492 12.0 131.058105 20.0 131.06134 29.0 131.06781 96.0 131.072647 94.0 131.079117 45.0 131.082352 35.0 131.087204 22.0 131.095276 18.0 131.100128 16.0 131.106598 20.0 131.116287 12.0 131.12114 14.0 131.148621 16.0 131.158325 12.0 131.190659 14.0 131.192276 14.0 131.195511 14.0 131.21492 16.0 131.240784 14.0 131.258575 16.0 131.263428 12.0 131.26828 12.0 131.276367 12.0 131.286072 14.0 131.295776 12.0 131.302246 14.0 131.337845 14.0 131.355637 12.0 131.366959 12.0 131.389618 12.0 131.396088 12.0 131.399323 14.0 131.405792 12.0 131.413879 12.0 131.460815 16.0 131.530426 18.0 131.553101 12.0 131.621109 12.0 131.630829 12.0 131.706955 12.0 131.71019 14.0 131.716675 12.0 131.911163 14.0 132.449997 12.0 158.057526 18.0 158.061081 25.0 158.066406 12.0 190.070679 39.0 190.07457 101.0 190.084305 440.0 190.101822 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720548 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-QUINOLINECARBOXYLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CC=N2)C(=O)O INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=10243 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720548 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720548 SCANS=226 50.019112 1388.0 50.03508 19.0 50.036079 19.0 50.040081 8.0 50.043072 9.0 50.872341 32.0 50.874359 30.0 50.876369 21.0 50.880402 10.0 50.899529 8.0 51.01844 8.0 51.026508 3347.0 51.04163 22.0 51.043652 19.0 51.044659 19.0 51.04668 8.0 51.048691 14.0 51.05172 10.0 52.01849 30.0 52.02256 58.0 52.02562 27.0 52.028679 31.0 52.033772 118.0 52.039879 38.0 52.043949 14.0 52.04599 8.0 53.004608 116.0 53.006672 119.0 53.012829 27.0 53.040588 19.0 53.041611 19.0 53.043671 26.0 53.046761 10.0 61.00507 10.0 61.008381 37.0 61.01059 37.0 61.011688 37.0 61.013889 22.0 62.016991 89.0 63.01931 44.0 63.024921 236.0 63.030521 98.0 64.031921 18.0 64.033051 18.0 64.036453 12.0 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8.0 176.453186 8.0 176.520706 8.0 176.522568 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720549 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROBROMIDE" [M+H]+ PI=Andrew D. 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155.06189 92.0 155.068909 36.0 161.051376 36.0 161.054962 56.0 161.058533 66.0 161.063919 56.0 162.084915 31.0 162.090317 36.0 162.095703 31.0 162.097504 31.0 162.556137 20.0 162.557938 20.0 162.563324 66.0 162.566925 82.0 162.570526 56.0 162.574127 41.0 162.577728 41.0 162.658737 37.0 162.665939 16.0 163.051453 23.0 163.07489 5685.0 163.925064 20.0 164.066071 20.0 179.538101 56.0 179.541885 77.0 179.54567 77.0 179.549454 41.0 179.551346 41.0 179.557022 20.0 179.647827 16.0 180.085159 18.0 180.102219 4053.0 181.157089 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720550 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SALICYLAMIDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)N)O INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720550 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720550 SCANS=228 50.008129 15.0 50.01012 8.0 50.020111 302.0 50.028099 36.0 50.032089 14.0 51.011379 10.0 51.013401 12.0 51.016418 19.0 51.017429 19.0 51.019451 11.0 51.027519 513.0 51.039619 20.0 51.044659 14.0 51.06181 7.0 52.020531 27.0 52.021549 27.0 52.023579 22.0 52.028679 10.0 53.005638 358.0 53.015911 38.0 53.019001 14.0 53.040588 8.0 55.021381 12.0 60.000381 12.0 61.007271 18.0 61.01059 39.0 61.012791 27.0 62.018108 67.0 62.02256 29.0 63.024921 141.0 63.037239 10.0 64.019501 8.0 64.029663 10.0 64.031921 18.0 64.035316 12.0 64.038696 10.0 64.84214 71.0 64.845551 55.0 64.848961 33.0 64.853508 12.0 64.87397 8.0 64.878517 8.0 64.880798 8.0 64.883072 10.0 65.041222 6621.0 65.059441 20.0 65.061707 11.0 65.066269 13.0 65.067413 13.0 65.298767 8.0 65.391197 8.0 65.406036 8.0 65.433449 8.0 65.436867 10.0 65.449432 8.0 65.458572 8.0 65.460854 10.0 65.479134 8.0 65.481407 8.0 65.487129 12.0 65.499687 8.0 65.506554 8.0 65.584267 8.0 65.587692 8.0 65.594551 10.0 65.610558 14.0 65.615143 10.0 65.623138 8.0 65.632294 8.0 65.641434 10.0 65.658592 8.0 65.662033 8.0 65.759293 12.0 65.768448 8.0 65.845177 8.0 65.910477 8.0 65.913933 10.0 66.011383 25.0 66.013672 18.0 66.030884 8.0 66.036613 12.0 66.03891 10.0 66.042351 10.0 66.04808 10.0 67.018761 8.0 67.019913 8.0 67.055748 8.0 67.05806 12.0 67.060371 8.0 73.007187 33.0 73.009598 43.0 74.005676 8.0 74.017807 417.0 74.026321 40.0 74.029961 9.0 74.032387 10.0 75.01339 94.0 75.024391 284.0 75.036621 31.0 76.01561 67.0 76.019302 167.0 76.027924 27.0 76.031616 14.0 76.034073 8.0 76.806587 16.0 77.040588 883.0 77.049263 87.0 77.055458 18.0 77.059181 7.0 78.012573 8.0 80.022797 8.0 80.026588 18.0 80.029114 14.0 80.03038 14.0 92.021637 8.0 92.025703 22.0 92.027061 22.0 92.03112 18.0 92.043312 14.0 92.048729 27.0 92.051437 49.0 92.055496 12.0 92.058212 10.0 92.743477 12.0 92.746193 27.0 92.751633 16.0 92.754349 10.0 92.755707 10.0 93.03463 2713.0 94.043579 8.0 95.049713 357.0 102.024246 8.0 102.032806 163.0 102.034233 163.0 102.03566 163.0 105.042 8.0 111.045753 14.0 120.040741 98.0 120.050034 37.0 120.054657 12.0 120.655548 118.0 120.663307 39.0 120.667953 27.0 120.672607 18.0 120.67881 10.0 120.683456 10.0 120.703621 7.0 120.717583 18.0 120.723793 18.0 120.729988 10.0 120.734642 12.0 120.742401 8.0 121.027977 6652.0 121.049728 19.0 121.052834 10.0 121.226852 8.0 121.23307 10.0 121.371437 8.0 121.393211 8.0 121.478783 14.0 121.486557 25.0 121.492767 14.0 121.499001 22.0 121.50367 20.0 121.513008 8.0 121.516121 8.0 121.547241 8.0 121.561249 10.0 121.565918 10.0 121.576813 8.0 121.579933 12.0 121.583038 10.0 121.59861 10.0 121.676453 10.0 121.696693 8.0 121.707603 8.0 121.74498 8.0 121.749649 10.0 121.751213 10.0 121.752762 10.0 121.755882 8.0 121.759003 10.0 121.773018 10.0 121.777687 8.0 121.790154 12.0 121.813522 8.0 121.857147 10.0 121.861816 10.0 121.885201 10.0 121.917931 10.0 121.925728 12.0 121.928841 8.0 121.931961 12.0 121.941307 8.0 121.949097 10.0 122.000557 8.0 122.00679 10.0 122.009911 12.0 122.016151 8.0 122.020828 10.0 122.028633 16.0 122.033302 8.0 122.037979 10.0 122.045776 10.0 122.072289 8.0 122.095688 8.0 122.098808 8.0 122.105049 8.0 122.112846 8.0 122.117523 12.0 122.156532 8.0 122.195541 8.0 122.211143 8.0 122.304787 10.0 122.320412 10.0 122.414101 8.0 122.417229 10.0 122.435966 10.0 122.442207 8.0 122.548462 8.0 122.589104 8.0 122.687576 10.0 122.759521 8.0 122.858078 8.0 130.035522 22.0 130.040344 29.0 130.041962 29.0 130.045181 27.0 130.048401 14.0 137.620331 8.0 137.623642 14.0 137.626953 27.0 137.631927 22.0 137.635239 10.0 137.63855 14.0 137.64682 8.0 138.052902 2135.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720551 PEPMASS=139.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-HYDROXYBENZOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC(=C1)O)C(=O)O INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=7420 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720551 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720551 SCANS=229 50.016109 46.0 50.019112 71.0 50.021111 46.0 50.025101 20.0 51.021469 41.0 51.026508 158.0 51.03458 36.0 51.039619 15.0 53.00769 10.0 53.00872 10.0 57.939701 10.0 57.940769 10.0 63.027161 10.0 65.040077 61.0 65.042358 71.0 65.046913 10.0 65.050331 20.0 66.051529 10.0 67.0569 10.0 74.016602 10.0 77.031921 10.0 77.039352 158.0 77.048027 26.0 77.050507 15.0 83.051353 10.0 93.027817 10.0 93.031914 26.0 93.035988 20.0 93.042801 20.0 95.046959 15.0 95.048332 15.0 95.051086 26.0 95.055206 10.0 121.023323 10.0 121.026428 20.0 121.040413 10.0 121.041962 10.0 139.05986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720552 PEPMASS=137.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="N,N-DIMETHYL-1,4-PHENYLENEDIAMINE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN(C)C1=CC=C(C=C1)N INCHI=InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 INCHIAUX=BZORFPDSXLZWJF-UHFFFAOYSA-N PUBMED=7472 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720552 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720552 SCANS=230 50.023102 4.0 51.025501 8.0 53.038528 8.0 53.041611 18.0 53.043671 10.0 53.046761 10.0 53.047791 10.0 54.037338 4.0 54.040451 6.0 56.96814 6.0 63.0238 8.0 63.024921 8.0 63.0294 4.0 63.030521 4.0 65.036667 6.0 65.03894 10.0 65.041222 8.0 65.043503 6.0 66.04808 4.0 67.939491 4.0 77.034393 4.0 77.039352 10.0 77.044312 6.0 78.037514 4.0 79.808273 4.0 80.049316 55.0 80.051849 63.0 80.061951 4.0 80.064484 4.0 80.067009 4.0 90.032387 6.0 90.03508 4.0 91.050568 4.0 91.051918 4.0 91.054611 6.0 91.058647 4.0 92.048729 8.0 93.05233 8.0 93.055054 6.0 93.057777 8.0 93.060501 10.0 93.063217 6.0 93.07003 4.0 94.043579 6.0 94.062737 4.0 94.065483 10.0 94.068222 8.0 107.053917 39.0 107.059769 129.0 107.064148 82.0 107.069992 27.0 107.075844 4.0 108.977333 4.0 109.064293 4.0 109.067238 4.0 109.073143 4.0 118.917419 6.0 118.922043 4.0 118.923576 4.0 118.928192 4.0 119.057549 4.0 120.077873 4.0 121.071472 12.0 121.074577 18.0 121.080803 10.0 121.087013 4.0 121.088562 4.0 122.062927 4.0 122.08165 137.0 122.087891 90.0 122.092567 22.0 122.098808 8.0 123.083504 4.0 136.072998 4.0 136.076294 4.0 136.096054 4.0 136.09935 8.0 136.930634 4.0 137.064468 6.0 137.072723 4.0 137.07933 4.0 137.099167 10.0 137.104126 18.0 137.109085 20.0 137.112396 16.0 137.117355 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720553 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HOMOGENTISATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720553 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720553 SCANS=231 50.018108 31.0 50.020111 20.0 51.025501 31.0 51.026508 31.0 51.028519 41.0 53.048809 20.0 55.017189 31.0 55.019279 71.0 55.021381 61.0 55.026611 31.0 55.028709 20.0 65.034393 20.0 65.040077 51.0 65.043503 61.0 65.045776 31.0 67.051117 31.0 67.053436 92.0 67.05806 184.0 67.060371 92.0 67.064987 31.0 69.036469 20.0 77.036873 61.0 77.038116 61.0 77.040588 61.0 77.045547 20.0 81.032417 20.0 95.045578 51.0 95.046959 51.0 95.049713 92.0 95.053833 61.0 95.057968 31.0 95.077232 21.0 111.096336 21.0 122.690712 21.0 122.978577 21.0 123.030251 21.0 123.044342 425.0 123.049042 253.0 123.05687 21.0 123.061569 21.0 123.73587 11.0 134.518036 11.0 151.034775 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720554 PEPMASS=160.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETALDEHYDE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC=O INCHI=InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 INCHIAUX=WHOOUMGHGSPMGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720554 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720554 SCANS=232 50.017109 16.0 50.020111 19.0 50.024101 7.0 50.0261 5.0 50.028099 2.0 50.870331 2.0 51.020458 4.0 51.025501 39.0 51.032558 13.0 51.038609 4.0 51.04063 2.0 51.042641 3.0 51.527889 2.0 54.037338 2.0 55.934029 9.0 55.937191 18.0 55.939308 14.0 55.940361 14.0 55.943531 4.0 56.93618 9.0 56.94363 11.0 56.947891 9.0 56.952148 2.0 57.945068 2.0 58.079472 2.0 60.000381 2.0 61.008381 6.0 61.01059 3.0 61.013889 4.0 62.016991 10.0 62.018108 10.0 62.021439 4.0 62.02367 4.0 63.0238 29.0 63.024921 29.0 63.027161 35.0 63.0294 12.0 63.031639 7.0 63.036129 2.0 64.029663 4.0 64.031921 6.0 64.036453 6.0 65.037804 31.0 65.041222 55.0 65.04805 7.0 66.04464 2.0 66.049232 2.0 66.050377 2.0 67.045341 2.0 67.051117 2.0 71.928047 3.0 71.932838 4.0 72.932419 6.0 72.933617 6.0 72.939651 18.0 73.93647 8.0 73.938904 10.0 73.941322 11.0 73.946182 4.0 74.012962 4.0 74.014183 4.0 74.019043 4.0 74.021461 3.0 75.02195 3.0 75.02684 6.0 75.029282 4.0 76.034073 2.0 76.801643 3.0 76.805351 2.0 76.811539 2.0 76.84742 2.0 77.039352 149.0 77.054222 6.0 77.069092 3.0 78.031281 2.0 78.037514 4.0 78.046242 2.0 78.049988 2.0 79.052139 4.0 79.055908 9.0 79.059669 5.0 80.050583 3.0 88.768402 2.0 89.030609 7.0 89.038597 129.0 89.049263 17.0 89.054588 8.0 89.935982 2.0 90.036423 2.0 90.047127 72.0 90.059189 6.0 90.201248 2.0 90.774643 2.0 90.94149 3.0 91.050568 70.0 91.054611 156.0 91.059998 72.0 91.064041 19.0 91.069427 5.0 91.592873 2.0 92.051437 2.0 93.056419 6.0 93.057777 6.0 93.063217 4.0 93.067307 2.0 97.957657 2.0 97.960457 2.0 97.961853 2.0 97.964653 3.0 97.967438 10.0 97.97303 3.0 100.944893 3.0 101.038513 2.0 101.039932 2.0 102.044212 9.0 102.047073 9.0 102.051353 4.0 102.054192 4.0 102.057037 2.0 102.061333 2.0 103.053459 72.0 103.067787 3.0 103.069221 3.0 103.070663 3.0 103.328789 2.0 104.046066 2.0 104.048958 2.0 104.056152 2.0 105.065147 8.0 105.070938 18.0 105.075279 13.0 105.08107 3.0 113.033051 2.0 113.04055 2.0 113.96096 2.0 114.054413 2.0 114.706619 2.0 115.054619 67.0 115.059174 37.0 115.063713 13.0 115.066727 4.0 116.040947 2.0 116.042473 2.0 116.047043 5.0 116.051598 7.0 116.05616 5.0 116.059196 3.0 116.688133 2.0 116.697289 4.0 116.700333 3.0 117.055931 214.0 117.057457 214.0 117.075783 5.0 117.078827 3.0 117.696747 4.0 117.708992 3.0 117.925041 4.0 117.929642 2.0 117.937309 2.0 117.943443 2.0 118.04158 2.0 118.053848 20.0 118.064583 344.0 118.081459 19.0 118.08606 2.0 118.662018 2.0 118.798912 2.0 118.90818 2.0 118.917419 2.0 118.93589 3.0 118.940514 2.0 118.943588 2.0 119.156143 2.0 119.234749 2.0 119.621964 2.0 125.975723 2.0 128.045486 17.0 128.048676 19.0 128.05188 25.0 128.055069 10.0 128.05986 3.0 128.061462 3.0 128.067856 2.0 129.053818 2.0 129.058624 3.0 129.651077 2.0 129.660721 8.0 129.665543 6.0 129.670364 4.0 129.673584 2.0 129.675186 2.0 129.68483 2.0 129.734665 2.0 129.736282 2.0 129.745926 2.0 129.948608 2.0 130.000107 2.0 130.043564 4.0 130.064499 700.0 130.63826 2.0 130.667313 2.0 130.685059 3.0 130.733475 2.0 130.877167 2.0 131.059723 3.0 131.072647 65.0 131.087204 5.0 131.101746 2.0 131.381516 2.0 131.425217 2.0 131.664841 2.0 131.672943 2.0 131.676178 3.0 132.061996 2.0 132.066849 5.0 132.079834 163.0 140.042084 2.0 140.05043 5.0 141.054581 2.0 142.055588 5.0 142.062332 6.0 142.065689 7.0 142.069061 4.0 142.072418 5.0 142.079147 2.0 143.060135 2.0 143.080399 2.0 158.068176 2.0 159.065414 2.0 159.06897 2.0 159.676666 2.0 160.056854 2.0 160.060425 3.0 160.071136 74.0 160.074707 90.0 160.089005 10.0 160.09436 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720555 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PYRIDOXAL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)C=O)CO INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720555 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720555 SCANS=233 50.014118 10.0 50.016109 37.0 50.019112 54.0 50.024101 20.0 50.03009 10.0 51.025501 133.0 51.027519 140.0 51.02953 106.0 51.031551 61.0 51.03558 24.0 51.037601 10.0 52.021549 17.0 52.028679 14.0 52.031731 14.0 52.032749 14.0 52.03479 10.0 52.036819 10.0 53.00153 10.0 53.00256 10.0 53.003578 10.0 53.00769 21.0 53.00975 10.0 53.041611 387.0 53.049839 89.0 53.058071 20.0 54.03215 17.0 54.034229 27.0 54.036301 44.0 54.03941 31.0 54.04253 10.0 54.04356 10.0 54.048759 14.0 55.022419 10.0 62.018108 14.0 63.020439 14.0 63.024921 10.0 63.027161 10.0 64.031921 10.0 64.84214 14.0 64.843277 14.0 65.041222 519.0 65.049187 61.0 65.059441 14.0 66.033173 17.0 66.03891 14.0 66.046944 27.0 66.049232 27.0 66.050377 27.0 66.052673 20.0 66.05497 17.0 66.847832 10.0 66.850143 14.0 66.851303 14.0 66.8536 10.0 67.017601 10.0 67.018761 10.0 67.022217 10.0 67.040718 24.0 67.04303 17.0 67.045341 19.0 67.0569 972.0 67.067307 57.0 67.073082 19.0 67.078873 9.0 68.047737 10.0 68.051239 17.0 68.05822 14.0 74.019043 10.0 76.804123 10.0 77.039352 436.0 77.043068 298.0 77.050507 24.0 77.054222 18.0 78.035019 88.0 78.043747 14.0 78.046242 10.0 78.051231 10.0 79.044609 10.0 79.047119 10.0 79.049629 20.0 79.054649 129.0 79.058418 78.0 80.046799 10.0 80.050583 17.0 80.055641 14.0 81.032417 41.0 81.036232 37.0 81.038773 14.0 92.046021 37.0 92.050079 54.0 92.056847 24.0 93.049606 17.0 93.056419 208.0 93.060501 146.0 93.065948 27.0 93.068672 20.0 93.775452 17.0 93.779549 14.0 93.782288 10.0 93.793221 10.0 93.794594 10.0 94.028519 11.0 94.065483 1536.0 94.094238 9.0 94.498627 10.0 95.051086 10.0 104.044632 10.0 104.048958 10.0 104.053284 14.0 106.065933 351.0 106.07756 25.0 106.081917 10.0 108.039162 10.0 108.043556 24.0 108.045029 24.0 120.050034 10.0 121.682678 17.0 122.019257 10.0 122.025513 21.0 122.059807 854.0 122.073853 58.0 122.078529 14.0 132.898773 10.0 138.049576 10.0 148.02774 14.0 148.039764 112.0 148.043198 61.0 148.048355 20.0 149.584457 37.0 149.586182 37.0 149.591354 31.0 149.594803 20.0 149.596542 20.0 149.599991 24.0 149.605164 10.0 149.662155 10.0 149.672516 14.0 149.905762 14.0 149.910934 11.0 150.019852 14.0 150.054428 3944.0 150.082108 8.0 150.668945 10.0 150.838791 10.0 151.027832 10.0 151.053864 10.0 168.048019 14.0 168.057175 82.0 168.062668 167.0 168.06633 170.0 168.073654 61.0 177.918854 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720556 PEPMASS=139.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SALICYLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720556 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720556 SCANS=234 50.016109 46.0 50.019112 71.0 50.021111 46.0 50.025101 20.0 51.021469 41.0 51.026508 158.0 51.03458 36.0 51.039619 15.0 53.00769 10.0 53.00872 10.0 57.939701 10.0 57.940769 10.0 63.027161 10.0 65.040077 61.0 65.042358 71.0 65.046913 10.0 65.050331 20.0 66.051529 10.0 67.0569 10.0 74.016602 10.0 77.031921 10.0 77.039352 158.0 77.048027 26.0 77.050507 15.0 83.051353 10.0 93.027817 10.0 93.031914 26.0 93.035988 20.0 93.042801 20.0 95.046959 15.0 95.048332 15.0 95.051086 26.0 95.055206 10.0 121.023323 10.0 121.026428 20.0 121.040413 10.0 121.041962 10.0 139.05986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720557 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-METHYL-2-OXINDOLE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1C2=CC=CC=C2NC1=O INCHI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) INCHIAUX=BBZCPUCZKLTAJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720557 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720557 SCANS=235 51.025501 6.0 51.026508 6.0 51.02953 6.0 62.938648 4.0 77.035637 8.0 77.039352 20.0 77.041832 16.0 77.045547 8.0 78.043747 4.0 78.051231 6.0 84.044891 4.0 92.052803 4.0 93.057777 4.0 103.047729 4.0 103.052017 8.0 104.048958 14.0 104.053284 8.0 104.056152 4.0 105.030434 6.0 105.033318 4.0 105.034767 4.0 105.036209 4.0 105.039108 6.0 105.057907 4.0 118.064583 4.0 120.079407 8.0 120.084053 8.0 130.059662 6.0 130.066101 18.0 130.069321 14.0 130.074158 4.0 133.04364 4.0 133.050156 14.0 133.053421 12.0 133.056671 10.0 148.06897 10.0 148.072403 25.0 148.075836 20.0 148.080994 12.0 148.08786 8.0 148.094742 4.0 148.098175 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720558 PEPMASS=150.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=3-METHYLADENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C=NC(=C2C1=NC=N2)N INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N PUBMED=1673 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720558 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720558 SCANS=236 51.011379 17.0 51.013401 25.0 51.016418 19.0 51.020458 6.0 51.021469 6.0 52.020531 236.0 52.02256 238.0 52.028679 68.0 52.03479 12.0 52.037842 6.0 52.85775 6.0 53.016941 558.0 53.030312 23.0 53.03339 10.0 53.03545 7.0 53.859001 9.0 53.86314 11.0 54.024891 1191.0 54.033192 172.0 54.035259 156.0 54.040451 80.0 54.04668 23.0 54.051868 9.0 54.866508 18.0 54.870701 10.0 55.032902 1707.0 55.046509 32.0 55.049648 18.0 55.05175 14.0 55.055939 7.0 55.058029 7.0 55.935089 7.0 56.04071 78.0 56.048111 11.0 57.048069 192.0 59.061508 21.0 59.063679 31.0 59.065849 21.0 59.06802 13.0 63.929169 8.0 63.930302 8.0 63.93256 10.0 64.007072 29.0 64.009331 25.0 64.012733 13.0 64.936523 12.0 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Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=5988 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720563 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720563 SCANS=241 77.041687 2.0 77.044167 2.0 91.055794 3.0 91.059837 2.0 105.036018 2.0 121.026207 2.0 122.034637 2.0 122.036186 2.0 125.021881 4.0 125.02504 4.0 132.052017 2.0 132.06012 3.0 133.056427 2.0 133.05806 2.0 133.059677 2.0 133.062943 3.0 133.066193 4.0 133.069458 2.0 135.03894 4.0 135.045502 5.0 147.038116 2.0 150.026489 2.0 150.031677 4.0 152.05806 2.0 152.059799 2.0 152.063278 2.0 153.006485 3.0 153.013474 9.0 153.016968 14.0 153.020462 10.0 153.022202 10.0 153.027451 3.0 153.032684 2.0 153.034439 2.0 153.065872 3.0 153.069366 3.0 159.045532 2.0 163.045746 2.0 163.076385 2.0 167.035431 2.0 178.991531 2.0 178.997192 5.0 179.000977 4.0 179.034973 3.0 179.040634 2.0 181.00856 3.0 181.014267 4.0 181.018066 5.0 181.025665 2.0 193.014542 3.0 193.026306 2.0 197.055954 2.0 197.059921 2.0 209.059784 2.0 210.067261 2.0 210.073395 2.0 211.073044 2.0 212.048355 2.0 215.082977 2.0 231.025558 2.0 238.055893 2.0 238.058075 2.0 238.062424 2.0 239.061035 2.0 239.065399 3.0 239.069763 7.0 239.074127 3.0 239.080673 2.0 240.232361 3.0 242.051819 2.0 249.052872 2.0 252.071716 2.0 252.073959 2.0 253.076797 2.0 253.079041 2.0 253.083527 3.0 254.054626 5.0 254.097382 2.0 256.07016 4.0 256.074677 3.0 256.076935 3.0 256.081451 4.0 266.05307 2.0 266.055359 2.0 266.059967 4.0 266.064575 5.0 267.06485 2.0 267.067139 2.0 267.069458 2.0 269.089539 3.0 270.046783 2.0 280.073822 2.0 281.066925 3.0 281.076385 8.0 281.083496 8.0 281.090576 3.0 281.092957 3.0 282.052307 2.0 282.059418 2.0 282.064178 2.0 282.066528 2.0 282.068909 2.0 282.073639 6.0 282.0784 9.0 282.08551 16.0 282.092621 17.0 282.099731 7.0 282.104462 3.0 282.109222 2.0 284.054443 2.0 284.056793 2.0 284.059174 2.0 284.061554 2.0 284.063934 2.0 284.068695 2.0 285.052185 2.0 285.066498 11.0 285.073639 6.0 285.08316 5.0 285.090332 3.0 285.095093 3.0 294.050171 2.0 297.078979 2.0 297.08139 2.0 298.038391 2.0 299.077484 6.0 299.082367 5.0 299.08725 13.0 299.092133 15.0 299.099457 7.0 299.109222 3.0 309.051422 2.0 309.06134 2.0 309.066315 5.0 309.078705 6.0 309.093597 3.0 310.069733 4.0 310.079681 6.0 310.084656 3.0 310.08963 2.0 310.099548 2.0 311.037445 3.0 311.044922 2.0 311.049896 2.0 311.057373 6.0 311.064819 4.0 311.074799 2.0 311.08725 3.0 311.092224 2.0 311.094696 2.0 311.097198 2.0 311.107147 3.0 313.052307 8.0 313.062317 22.0 313.067322 29.0 313.072296 22.0 313.077301 19.0 313.08728 10.0 313.092285 4.0 313.102264 2.0 325.056702 3.0 325.069427 2.0 325.071991 2.0 325.074524 2.0 325.07962 3.0 327.073029 4.0 327.075562 4.0 327.078125 4.0 327.085785 10.0 327.090881 6.0 327.098541 3.0 327.106201 2.0 328.084778 6.0 328.089905 7.0 328.092468 7.0 328.100128 7.0 328.107788 4.0 342.06369 2.0 343.095734 21.0 343.106201 47.0 343.11145 64.0 343.116669 58.0 343.124512 59.0 343.137573 13.0 343.148041 6.0 343.158508 4.0 343.163727 3.0 343.166351 3.0 343.176819 3.0 343.179413 3.0 343.184662 4.0 343.187256 4.0 343.192505 3.0 343.205566 4.0 343.210815 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720564 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=MANNITOL [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=6251 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720564 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720564 SCANS=242 53.038441 20.0 53.042561 41.0 53.047699 31.0 55.01815 20.0 55.020241 51.0 55.024429 20.0 55.055851 41.0 55.05899 41.0 55.933929 20.0 55.93499 20.0 55.939209 31.0 56.94141 31.0 56.943531 20.0 56.944599 20.0 56.946732 20.0 56.949928 41.0 57.03199 20.0 57.034119 31.0 57.036251 61.0 57.037319 61.0 57.03838 61.0 57.04052 31.0 61.030331 61.0 61.032539 20.0 61.033642 20.0 61.04026 20.0 68.823036 21.0 69.033997 278.0 69.036346 164.0 69.039864 83.0 69.052773 20.0 71.016151 41.0 71.047089 20.0 71.049469 20.0 72.940727 20.0 73.02636 20.0 73.0336 20.0 81.034821 31.0 81.036087 31.0 83.043488 20.0 83.04734 51.0 83.051201 92.0 83.055061 31.0 83.056351 31.0 85.024673 31.0 85.028572 82.0 85.033783 20.0 87.045013 20.0 87.046318 20.0 92.984093 20.0 97.967262 31.0 97.971458 31.0 99.046089 31.0 111.04258 31.0 111.044067 31.0 111.047043 31.0 129.050369 20.0 141.956085 20.0 147.065506 20.0 165.074463 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720565 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=MELIBIOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=440658 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720565 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720565 SCANS=243 77.041687 2.0 77.044167 2.0 91.055794 3.0 91.059837 2.0 105.036018 2.0 121.026207 2.0 122.034637 2.0 122.036186 2.0 125.021881 4.0 125.02504 4.0 132.052017 2.0 132.06012 3.0 133.056427 2.0 133.05806 2.0 133.059677 2.0 133.062943 3.0 133.066193 4.0 133.069458 2.0 135.03894 4.0 135.045502 5.0 147.038116 2.0 150.026489 2.0 150.031677 4.0 152.05806 2.0 152.059799 2.0 152.063278 2.0 153.006485 3.0 153.013474 9.0 153.016968 14.0 153.020462 10.0 153.022202 10.0 153.027451 3.0 153.032684 2.0 153.034439 2.0 153.065872 3.0 153.069366 3.0 159.045532 2.0 163.045746 2.0 163.076385 2.0 167.035431 2.0 178.991531 2.0 178.997192 5.0 179.000977 4.0 179.034973 3.0 179.040634 2.0 181.00856 3.0 181.014267 4.0 181.018066 5.0 181.025665 2.0 193.014542 3.0 193.026306 2.0 197.055954 2.0 197.059921 2.0 209.059784 2.0 210.067261 2.0 210.073395 2.0 211.073044 2.0 212.048355 2.0 215.082977 2.0 231.025558 2.0 238.055893 2.0 238.058075 2.0 238.062424 2.0 239.061035 2.0 239.065399 3.0 239.069763 7.0 239.074127 3.0 239.080673 2.0 240.232361 3.0 242.051819 2.0 249.052872 2.0 252.071716 2.0 252.073959 2.0 253.076797 2.0 253.079041 2.0 253.083527 3.0 254.054626 5.0 254.097382 2.0 256.07016 4.0 256.074677 3.0 256.076935 3.0 256.081451 4.0 266.05307 2.0 266.055359 2.0 266.059967 4.0 266.064575 5.0 267.06485 2.0 267.067139 2.0 267.069458 2.0 269.089539 3.0 270.046783 2.0 280.073822 2.0 281.066925 3.0 281.076385 8.0 281.083496 8.0 281.090576 3.0 281.092957 3.0 282.052307 2.0 282.059418 2.0 282.064178 2.0 282.066528 2.0 282.068909 2.0 282.073639 6.0 282.0784 9.0 282.08551 16.0 282.092621 17.0 282.099731 7.0 282.104462 3.0 282.109222 2.0 284.054443 2.0 284.056793 2.0 284.059174 2.0 284.061554 2.0 284.063934 2.0 284.068695 2.0 285.052185 2.0 285.066498 11.0 285.073639 6.0 285.08316 5.0 285.090332 3.0 285.095093 3.0 294.050171 2.0 297.078979 2.0 297.08139 2.0 298.038391 2.0 299.077484 6.0 299.082367 5.0 299.08725 13.0 299.092133 15.0 299.099457 7.0 299.109222 3.0 309.051422 2.0 309.06134 2.0 309.066315 5.0 309.078705 6.0 309.093597 3.0 310.069733 4.0 310.079681 6.0 310.084656 3.0 310.08963 2.0 310.099548 2.0 311.037445 3.0 311.044922 2.0 311.049896 2.0 311.057373 6.0 311.064819 4.0 311.074799 2.0 311.08725 3.0 311.092224 2.0 311.094696 2.0 311.097198 2.0 311.107147 3.0 313.052307 8.0 313.062317 22.0 313.067322 29.0 313.072296 22.0 313.077301 19.0 313.08728 10.0 313.092285 4.0 313.102264 2.0 325.056702 3.0 325.069427 2.0 325.071991 2.0 325.074524 2.0 325.07962 3.0 327.073029 4.0 327.075562 4.0 327.078125 4.0 327.085785 10.0 327.090881 6.0 327.098541 3.0 327.106201 2.0 328.084778 6.0 328.089905 7.0 328.092468 7.0 328.100128 7.0 328.107788 4.0 342.06369 2.0 343.095734 21.0 343.106201 47.0 343.11145 64.0 343.116669 58.0 343.124512 59.0 343.137573 13.0 343.148041 6.0 343.158508 4.0 343.163727 3.0 343.166351 3.0 343.176819 3.0 343.179413 3.0 343.184662 4.0 343.187256 4.0 343.192505 3.0 343.205566 4.0 343.210815 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720566 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=MALTOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-PICCSMPSSA-N PUBMED=439186 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720566 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720566 SCANS=244 77.041687 2.0 77.044167 2.0 91.055794 3.0 91.059837 2.0 105.036018 2.0 121.026207 2.0 122.034637 2.0 122.036186 2.0 125.021881 4.0 125.02504 4.0 132.052017 2.0 132.06012 3.0 133.056427 2.0 133.05806 2.0 133.059677 2.0 133.062943 3.0 133.066193 4.0 133.069458 2.0 135.03894 4.0 135.045502 5.0 147.038116 2.0 150.026489 2.0 150.031677 4.0 152.05806 2.0 152.059799 2.0 152.063278 2.0 153.006485 3.0 153.013474 9.0 153.016968 14.0 153.020462 10.0 153.022202 10.0 153.027451 3.0 153.032684 2.0 153.034439 2.0 153.065872 3.0 153.069366 3.0 159.045532 2.0 163.045746 2.0 163.076385 2.0 167.035431 2.0 178.991531 2.0 178.997192 5.0 179.000977 4.0 179.034973 3.0 179.040634 2.0 181.00856 3.0 181.014267 4.0 181.018066 5.0 181.025665 2.0 193.014542 3.0 193.026306 2.0 197.055954 2.0 197.059921 2.0 209.059784 2.0 210.067261 2.0 210.073395 2.0 211.073044 2.0 212.048355 2.0 215.082977 2.0 231.025558 2.0 238.055893 2.0 238.058075 2.0 238.062424 2.0 239.061035 2.0 239.065399 3.0 239.069763 7.0 239.074127 3.0 239.080673 2.0 240.232361 3.0 242.051819 2.0 249.052872 2.0 252.071716 2.0 252.073959 2.0 253.076797 2.0 253.079041 2.0 253.083527 3.0 254.054626 5.0 254.097382 2.0 256.07016 4.0 256.074677 3.0 256.076935 3.0 256.081451 4.0 266.05307 2.0 266.055359 2.0 266.059967 4.0 266.064575 5.0 267.06485 2.0 267.067139 2.0 267.069458 2.0 269.089539 3.0 270.046783 2.0 280.073822 2.0 281.066925 3.0 281.076385 8.0 281.083496 8.0 281.090576 3.0 281.092957 3.0 282.052307 2.0 282.059418 2.0 282.064178 2.0 282.066528 2.0 282.068909 2.0 282.073639 6.0 282.0784 9.0 282.08551 16.0 282.092621 17.0 282.099731 7.0 282.104462 3.0 282.109222 2.0 284.054443 2.0 284.056793 2.0 284.059174 2.0 284.061554 2.0 284.063934 2.0 284.068695 2.0 285.052185 2.0 285.066498 11.0 285.073639 6.0 285.08316 5.0 285.090332 3.0 285.095093 3.0 294.050171 2.0 297.078979 2.0 297.08139 2.0 298.038391 2.0 299.077484 6.0 299.082367 5.0 299.08725 13.0 299.092133 15.0 299.099457 7.0 299.109222 3.0 309.051422 2.0 309.06134 2.0 309.066315 5.0 309.078705 6.0 309.093597 3.0 310.069733 4.0 310.079681 6.0 310.084656 3.0 310.08963 2.0 310.099548 2.0 311.037445 3.0 311.044922 2.0 311.049896 2.0 311.057373 6.0 311.064819 4.0 311.074799 2.0 311.08725 3.0 311.092224 2.0 311.094696 2.0 311.097198 2.0 311.107147 3.0 313.052307 8.0 313.062317 22.0 313.067322 29.0 313.072296 22.0 313.077301 19.0 313.08728 10.0 313.092285 4.0 313.102264 2.0 325.056702 3.0 325.069427 2.0 325.071991 2.0 325.074524 2.0 325.07962 3.0 327.073029 4.0 327.075562 4.0 327.078125 4.0 327.085785 10.0 327.090881 6.0 327.098541 3.0 327.106201 2.0 328.084778 6.0 328.089905 7.0 328.092468 7.0 328.100128 7.0 328.107788 4.0 342.06369 2.0 343.095734 21.0 343.106201 47.0 343.11145 64.0 343.116669 58.0 343.124512 59.0 343.137573 13.0 343.148041 6.0 343.158508 4.0 343.163727 3.0 343.166351 3.0 343.176819 3.0 343.179413 3.0 343.184662 4.0 343.187256 4.0 343.192505 3.0 343.205566 4.0 343.210815 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720567 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CELLOBIOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QRZGKKJRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720567 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720567 SCANS=245 66.047981 2.0 67.057953 2.0 92.052696 2.0 105.033234 2.0 125.020447 3.0 133.06311 2.0 134.076248 2.0 135.042389 4.0 139.074768 2.0 150.031876 2.0 153.011948 5.0 153.015442 9.0 153.020676 4.0 153.02243 4.0 153.025909 2.0 154.068466 2.0 165.071075 2.0 165.074707 2.0 165.078323 2.0 168.058945 2.0 171.114227 2.0 178.993698 3.0 179.006927 2.0 181.01265 3.0 193.012894 2.0 195.821686 2.0 213.05307 2.0 227.067184 2.0 231.049576 3.0 238.049805 2.0 238.062866 2.0 239.057114 2.0 239.065842 2.0 239.072388 2.0 239.076752 2.0 240.237183 2.0 253.075043 4.0 253.081772 2.0 256.077423 7.0 256.08194 2.0 266.042053 2.0 266.053589 2.0 266.060486 2.0 267.056152 2.0 267.065369 3.0 267.067688 3.0 267.072296 2.0 268.032867 2.0 269.134094 2.0 270.05426 2.0 281.067505 3.0 281.072235 2.0 281.076965 4.0 281.081696 4.0 281.086426 2.0 282.071838 4.0 282.078949 6.0 282.08371 5.0 282.08844 6.0 282.100311 3.0 282.102661 3.0 282.105042 3.0 284.081177 2.0 284.095459 2.0 285.052765 2.0 285.059906 3.0 285.064667 3.0 285.069458 5.0 285.074219 4.0 285.078979 3.0 285.08136 3.0 299.082977 4.0 299.090302 6.0 299.095184 3.0 299.100067 2.0 299.10495 3.0 309.061981 2.0 309.066956 2.0 309.074402 5.0 309.081848 2.0 309.089294 2.0 309.091766 2.0 310.067902 2.0 310.082825 3.0 310.102692 2.0 311.05304 3.0 311.067963 2.0 311.070465 2.0 311.102844 2.0 313.050476 3.0 313.057983 6.0 313.06546 9.0 313.067963 9.0 313.080444 7.0 313.092957 2.0 313.095428 2.0 325.070129 2.0 325.082855 2.0 325.21521 2.0 327.060944 2.0 327.071167 2.0 327.076263 4.0 327.08139 4.0 327.08905 5.0 327.094147 4.0 328.075256 2.0 328.08548 4.0 328.095734 3.0 328.10083 3.0 343.083435 4.0 343.096497 11.0 343.106964 26.0 343.114807 36.0 343.135712 14.0 343.143555 5.0 343.148804 7.0 343.161865 2.0 343.167084 3.0 343.172333 6.0 343.1828 2.0 343.203705 3.0 343.206329 3.0 343.208954 3.0 343.211548 3.0 343.219391 2.0 343.250793 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720568 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PALATINOSE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720568 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720568 SCANS=246 66.047981 2.0 67.057953 2.0 92.052696 2.0 105.033234 2.0 125.020447 3.0 133.06311 2.0 134.076248 2.0 135.042389 4.0 139.074768 2.0 150.031876 2.0 153.011948 5.0 153.015442 9.0 153.020676 4.0 153.02243 4.0 153.025909 2.0 154.068466 2.0 165.071075 2.0 165.074707 2.0 165.078323 2.0 168.058945 2.0 171.114227 2.0 178.993698 3.0 179.006927 2.0 181.01265 3.0 193.012894 2.0 195.821686 2.0 213.05307 2.0 227.067184 2.0 231.049576 3.0 238.049805 2.0 238.062866 2.0 239.057114 2.0 239.065842 2.0 239.072388 2.0 239.076752 2.0 240.237183 2.0 253.075043 4.0 253.081772 2.0 256.077423 7.0 256.08194 2.0 266.042053 2.0 266.053589 2.0 266.060486 2.0 267.056152 2.0 267.065369 3.0 267.067688 3.0 267.072296 2.0 268.032867 2.0 269.134094 2.0 270.05426 2.0 281.067505 3.0 281.072235 2.0 281.076965 4.0 281.081696 4.0 281.086426 2.0 282.071838 4.0 282.078949 6.0 282.08371 5.0 282.08844 6.0 282.100311 3.0 282.102661 3.0 282.105042 3.0 284.081177 2.0 284.095459 2.0 285.052765 2.0 285.059906 3.0 285.064667 3.0 285.069458 5.0 285.074219 4.0 285.078979 3.0 285.08136 3.0 299.082977 4.0 299.090302 6.0 299.095184 3.0 299.100067 2.0 299.10495 3.0 309.061981 2.0 309.066956 2.0 309.074402 5.0 309.081848 2.0 309.089294 2.0 309.091766 2.0 310.067902 2.0 310.082825 3.0 310.102692 2.0 311.05304 3.0 311.067963 2.0 311.070465 2.0 311.102844 2.0 313.050476 3.0 313.057983 6.0 313.06546 9.0 313.067963 9.0 313.080444 7.0 313.092957 2.0 313.095428 2.0 325.070129 2.0 325.082855 2.0 325.21521 2.0 327.060944 2.0 327.071167 2.0 327.076263 4.0 327.08139 4.0 327.08905 5.0 327.094147 4.0 328.075256 2.0 328.08548 4.0 328.095734 3.0 328.10083 3.0 343.083435 4.0 343.096497 11.0 343.106964 26.0 343.114807 36.0 343.135712 14.0 343.143555 5.0 343.148804 7.0 343.161865 2.0 343.167084 3.0 343.172333 6.0 343.1828 2.0 343.203705 3.0 343.206329 3.0 343.208954 3.0 343.211548 3.0 343.219391 2.0 343.250793 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720569 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-COUMARATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=637542 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720569 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720569 SCANS=247 50.01302 4.0 50.01601 16.0 50.020012 31.0 50.022011 25.0 50.027 6.0 50.034981 4.0 51.025398 61.0 51.02742 63.0 51.02943 59.0 51.03548 8.0 51.036491 8.0 51.037498 8.0 53.000401 4.0 53.004509 10.0 53.006569 4.0 53.008621 4.0 53.011711 4.0 53.042549 4.0 55.01918 6.0 55.020229 6.0 55.02232 6.0 61.006069 4.0 61.00938 4.0 62.016899 20.0 62.018009 20.0 62.021339 10.0 62.029129 4.0 63.020329 6.0 63.02594 51.0 63.029301 22.0 63.033779 6.0 63.03714 8.0 64.842041 6.0 64.845451 6.0 64.847717 10.0 64.851143 4.0 64.853409 4.0 64.857964 4.0 64.903427 4.0 65.001282 4.0 65.041122 795.0 65.050232 86.0 65.052513 31.0 65.05706 13.0 65.060478 7.0 65.065033 4.0 65.077553 4.0 65.110588 4.0 65.156158 4.0 65.593307 4.0 65.722557 4.0 65.732857 4.0 65.943626 4.0 66.050278 6.0 66.054871 4.0 67.056801 6.0 67.059113 4.0 67.061417 4.0 73.009499 4.0 73.010696 4.0 74.011642 6.0 74.017723 35.0 74.025002 4.0 74.027443 4.0 75.024292 86.0 75.034073 8.0 75.037743 4.0 76.80896 4.0 77.034286 27.0 77.03801 82.0 77.041733 108.0 77.051643 4.0 77.056602 4.0 79.018158 6.0 89.035843 16.0 89.039833 31.0 89.045174 12.0 89.051826 4.0 90.043007 8.0 90.047043 12.0 90.049713 14.0 90.052391 8.0 90.773201 8.0 90.777229 10.0 90.779922 6.0 90.781273 6.0 90.783958 4.0 90.785301 4.0 90.786652 4.0 90.833733 6.0 90.879478 4.0 90.981789 4.0 91.000641 4.0 91.055862 1019.0 91.072021 22.0 91.076073 5.0 91.080109 6.0 91.084152 4.0 91.092232 4.0 91.500931 4.0 91.604927 4.0 91.876709 4.0 93.031807 16.0 93.034531 22.0 93.037247 12.0 93.03862 12.0 93.068573 4.0 93.072662 4.0 94.039383 6.0 94.04348 4.0 94.044853 4.0 94.048958 4.0 94.050323 4.0 95.044113 16.0 95.048233 31.0 95.050987 49.0 95.059242 6.0 98.017647 4.0 101.032738 8.0 101.034157 8.0 101.038406 33.0 101.04409 12.0 101.048347 6.0 102.04554 8.0 102.04982 10.0 103.050499 4.0 103.053368 8.0 103.056229 6.0 118.036888 6.0 118.039963 12.0 118.044563 10.0 118.677307 4.0 118.681923 6.0 118.68499 6.0 118.691147 6.0 118.697304 4.0 119.020493 4.0 119.032806 4.0 119.048218 526.0 119.051292 591.0 119.066704 24.0 119.075943 4.0 119.69445 4.0 120.056122 12.0 120.059212 12.0 120.065399 4.0 121.063606 4.0 121.066727 4.0 121.068283 4.0 123.034859 4.0 123.037987 6.0 123.041122 18.0 123.044258 25.0 123.050522 14.0 129.044113 10.0 146.583344 4.0 146.586761 10.0 146.591888 10.0 146.597015 6.0 146.600433 12.0 146.959595 4.0 146.961304 4.0 146.974991 4.0 147.028046 8.0 147.043457 992.0 147.079407 4.0 147.739273 6.0 148.041412 4.0 148.051712 4.0 148.092941 4.0 148.111832 4.0 148.462524 4.0 148.915237 4.0 164.042496 4.0 164.92601 4.0 165.040237 4.0 165.045685 10.0 165.052933 41.0 165.056564 33.0 165.065628 10.0 165.080139 4.0 165.107346 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720570 PEPMASS=393.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CHENODEOXYCHOLATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720570 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720570 SCANS=248 57.069302 31.0 57.072498 41.0 57.074631 41.0 58.079369 20.0 125.069382 20.0 125.070961 20.0 125.07412 20.0 149.027222 20.0 150.023239 20.0 150.028427 20.0 191.111313 20.0 191.117172 20.0 208.150803 20.0 209.127518 20.0 209.131592 20.0 218.122864 20.0 275.172638 31.0 275.177307 31.0 292.194641 31.0 292.206696 31.0 292.211517 20.0 292.21875 20.0 293.177582 20.0 293.182404 61.0 302.171875 41.0 302.186584 92.0 302.196411 31.0 302.201324 20.0 302.206238 20.0 308.186554 20.0 308.196472 20.0 309.196014 20.0 309.203461 31.0 309.208435 31.0 335.29953 20.0 375.106659 21.0 375.246124 20.0 375.248871 20.0 375.25705 20.0 375.328156 21.0 376.233948 31.0 376.23941 103.0 376.244904 219.0 376.250366 323.0 376.255859 346.0 376.261322 440.0 376.269531 317.0 376.280487 104.0 376.288727 52.0 376.294189 20.0 377.69754 11.0 393.186462 20.0 393.217255 20.0 393.231262 20.0 393.256439 51.0 393.262054 51.0 393.270447 31.0 393.276062 20.0 393.284454 41.0 393.287231 41.0 393.298431 31.0 393.304047 71.0 393.312439 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720571 PEPMASS=393.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYCHOLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720571 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720571 SCANS=249 57.069302 31.0 57.072498 41.0 57.074631 41.0 58.079369 20.0 125.069382 20.0 125.070961 20.0 125.07412 20.0 149.027222 20.0 150.023239 20.0 150.028427 20.0 191.111313 20.0 191.117172 20.0 208.150803 20.0 209.127518 20.0 209.131592 20.0 218.122864 20.0 275.172638 31.0 275.177307 31.0 292.194641 31.0 292.206696 31.0 292.211517 20.0 292.21875 20.0 293.177582 20.0 293.182404 61.0 302.171875 41.0 302.186584 92.0 302.196411 31.0 302.201324 20.0 302.206238 20.0 308.186554 20.0 308.196472 20.0 309.196014 20.0 309.203461 31.0 309.208435 31.0 335.29953 20.0 375.106659 21.0 375.246124 20.0 375.248871 20.0 375.25705 20.0 375.328156 21.0 376.233948 31.0 376.23941 103.0 376.244904 219.0 376.250366 323.0 376.255859 346.0 376.261322 440.0 376.269531 317.0 376.280487 104.0 376.288727 52.0 376.294189 20.0 377.69754 11.0 393.186462 20.0 393.217255 20.0 393.231262 20.0 393.256439 51.0 393.262054 51.0 393.270447 31.0 393.276062 20.0 393.284454 41.0 393.287231 41.0 393.298431 31.0 393.304047 71.0 393.312439 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720572 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ELAIDIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=445639 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720572 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720572 SCANS=250 53.038429 2.0 55.01918 2.0 55.021278 2.0 55.05793 23.0 55.063171 7.0 55.065269 6.0 57.037312 2.0 57.06823 3.0 57.07143 9.0 57.072498 9.0 57.07357 9.0 57.075699 13.0 57.0821 2.0 57.39716 2.0 65.038841 2.0 67.052177 3.0 67.054489 9.0 67.056801 6.0 67.059113 6.0 67.060257 6.0 69.068039 9.0 69.071564 23.0 69.075081 19.0 69.079773 5.0 69.082123 2.0 71.082809 4.0 71.08638 12.0 77.039253 3.0 77.040489 3.0 77.045448 2.0 79.053299 8.0 79.05957 5.0 79.06208 3.0 81.069183 10.0 81.071716 11.0 81.076813 4.0 81.08062 3.0 81.085701 2.0 83.049957 3.0 83.051247 3.0 83.08213 2.0 83.084702 8.0 83.087273 14.0 83.089851 9.0 83.092422 5.0 85.068977 3.0 85.101532 5.0 85.102837 5.0 85.106743 2.0 91.053162 3.0 91.057213 2.0 93.068573 7.0 93.07402 10.0 95.081268 3.0 95.085403 11.0 95.08815 9.0 95.093658 2.0 95.099167 2.0 97.064034 7.0 97.069588 8.0 97.094627 2.0 97.100189 7.0 97.102966 6.0 97.107147 2.0 97.109917 3.0 97.112709 2.0 97.114098 2.0 99.081299 2.0 99.113617 2.0 105.067947 2.0 107.083054 4.0 107.084503 4.0 107.087433 7.0 107.091812 2.0 109.098106 4.0 109.104012 5.0 109.108429 2.0 111.076897 3.0 111.07988 4.0 111.082863 6.0 111.085831 3.0 111.087318 3.0 111.112617 3.0 111.114113 3.0 111.118568 3.0 111.126007 2.0 113.135033 2.0 115.075729 4.0 121.100899 4.0 121.10556 6.0 121.113327 3.0 123.110031 2.0 123.111603 2.0 123.114731 3.0 125.091476 5.0 125.097801 5.0 125.107277 2.0 127.111038 2.0 129.093826 2.0 129.127518 2.0 135.117859 9.0 135.12114 7.0 135.12442 3.0 137.127197 3.0 137.135452 2.0 139.104736 2.0 139.108063 5.0 139.111389 4.0 139.114716 3.0 139.11972 2.0 149.127197 5.0 149.13237 12.0 149.137543 7.0 149.140991 3.0 149.146164 2.0 149.147888 2.0 153.125473 4.0 153.127213 4.0 153.130707 2.0 153.134201 2.0 163.139725 2.0 163.141525 2.0 163.145142 6.0 163.148743 4.0 163.152344 7.0 163.159561 2.0 165.161774 4.0 167.137863 2.0 167.14151 4.0 167.145172 2.0 167.148819 3.0 167.152466 3.0 167.154297 3.0 167.163422 2.0 177.151382 2.0 177.158905 3.0 177.164536 4.0 177.168289 6.0 181.157028 2.0 181.160828 3.0 185.096039 2.0 185.153656 2.0 191.17572 2.0 191.177673 2.0 191.183533 5.0 191.19133 2.0 191.193283 2.0 195.174271 4.0 195.180191 4.0 199.162415 2.0 205.202057 2.0 209.180588 2.0 209.188751 2.0 209.192841 2.0 209.194885 2.0 213.197327 2.0 241.064972 2.0 247.229904 2.0 247.234344 4.0 247.238785 13.0 247.243225 11.0 247.247665 7.0 247.252106 3.0 247.260986 3.0 265.232208 2.0 265.248291 8.0 265.255188 9.0 265.262085 8.0 283.087494 3.0 283.092255 2.0 283.101746 5.0 283.111237 2.0 283.118378 3.0 283.13739 3.0 283.156372 3.0 283.173004 2.0 283.249023 2.0 283.256165 3.0 283.263275 8.0 283.268036 4.0 283.272797 4.0 283.277527 6.0 283.284668 2.0 283.287048 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720573 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ESTRADIOL-17ALPHA [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VOXZDWNPVJITMN-SFFUCWETSA-N PUBMED=68570 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720573 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720573 SCANS=251 51.025398 7.0 67.054489 20.0 77.036774 17.0 77.039253 31.0 77.044212 20.0 77.055359 7.0 79.05455 17.0 79.05706 24.0 79.06208 10.0 81.067909 7.0 81.071716 10.0 81.075531 10.0 91.054512 14.0 91.057213 10.0 91.058563 10.0 93.064491 7.0 93.072662 10.0 93.07402 10.0 95.086777 7.0 95.090897 7.0 95.092278 7.0 105.067947 7.0 105.069397 7.0 105.072289 14.0 107.042137 14.0 107.049454 88.0 107.056763 27.0 107.080116 7.0 107.085968 10.0 119.088257 10.0 128.061371 7.0 129.071381 7.0 132.060287 7.0 133.059845 7.0 133.06311 10.0 133.067993 24.0 133.095673 10.0 135.10965 17.0 135.116226 37.0 135.12114 37.0 135.12442 10.0 135.126068 10.0 135.130981 7.0 137.059418 7.0 141.067917 10.0 141.072952 7.0 141.074631 7.0 144.05629 7.0 144.063065 7.0 145.055969 7.0 147.079407 7.0 147.110229 10.0 147.115356 10.0 147.123917 7.0 157.068695 10.0 158.075211 10.0 159.074249 14.0 159.077805 24.0 159.08136 27.0 159.0867 27.0 173.095795 7.0 173.103226 7.0 186.105713 7.0 187.120056 7.0 214.127945 7.0 255.163345 10.0 255.167862 17.0 255.17688 37.0 255.185898 17.0 255.190414 10.0 256.165527 7.0 273.146118 7.0 273.169434 10.0 273.174103 10.0 273.176453 10.0 273.18576 14.0 273.19043 10.0 273.19278 10.0 273.216095 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720574 PEPMASS=361.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ROSMARINIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)NC4=C(C=CC(=C4)Cl)O)Br INCHI=InChI=1S/C20H11BrClF3N4O2/c21-16-17(19(31)27-13-8-11(22)6-7-14(13)30)28-29-15(20(23,24)25)9-12(26-18(16)29)10-4-2-1-3-5-10/h1-9,30H,(H,27,31) INCHIAUX=VVNZTBWEMYZROS-UHFFFAOYSA-N PUBMED=1100862 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720574 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720574 SCANS=252 89.038513 20.0 117.03598 31.0 135.039108 31.0 135.042389 31.0 135.047318 20.0 139.036469 31.0 139.043137 20.0 145.021973 20.0 145.027069 20.0 145.028778 20.0 145.030472 20.0 163.033371 82.0 163.038773 112.0 163.04599 51.0 163.047791 51.0 361.134277 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720575 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME="17A,21-DIHYDROXY-4-PREGNENE-3,20-DIONE" [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3C2CC[C@]4(C3CC[C@@]4(C(=O)CO)O)C INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=53477676 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720575 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720575 SCANS=253 50.01601 10.0 50.019009 7.0 50.021011 8.0 51.02338 17.0 51.025398 28.0 51.028431 28.0 51.031448 9.0 51.03347 7.0 53.041519 63.0 53.043571 86.0 55.020229 107.0 55.030701 17.0 55.058979 84.0 57.036251 22.0 57.03944 14.0 65.034286 8.0 65.038841 59.0 65.041122 72.0 65.047951 10.0 65.050232 8.0 65.051369 8.0 66.046837 9.0 66.049133 15.0 66.053719 10.0 67.055641 213.0 67.067207 15.0 69.034019 26.0 69.036369 32.0 69.072731 125.0 69.079773 17.0 71.049492 15.0 71.051857 17.0 77.040489 347.0 78.052383 9.0 78.812492 7.0 78.813751 7.0 78.816254 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10.0 348.214294 7.0 348.230103 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720576 PEPMASS=484.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SODIUM TAUROLITHOCHOLATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na] INCHI=InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1 INCHIAUX=YWXCPBUMOMIAJB-HRHHVWJRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720576 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720576 SCANS=254 55.05479 31.0 55.05793 41.0 55.060032 41.0 55.062119 20.0 57.072498 20.0 67.053329 31.0 67.056801 92.0 67.060257 31.0 67.062576 20.0 67.067207 20.0 69.070389 20.0 69.072731 20.0 69.075081 31.0 69.076248 31.0 77.039253 20.0 79.05455 71.0 79.058319 82.0 79.060829 41.0 79.063339 31.0 81.067909 82.0 81.07299 174.0 81.075531 51.0 81.205238 20.0 83.087273 31.0 83.088562 31.0 83.089851 31.0 85.062469 31.0 85.06768 20.0 85.070282 31.0 91.051819 51.0 91.055862 51.0 91.058563 51.0 93.069939 82.0 93.07402 92.0 93.084923 20.0 95.082642 61.0 95.086777 92.0 95.095032 31.0 105.063606 41.0 105.066513 51.0 105.070847 82.0 105.073738 61.0 107.078659 31.0 107.080116 31.0 107.083054 102.0 107.085968 112.0 107.090347 71.0 107.093269 31.0 108.009727 71.0 108.012657 20.0 108.015587 31.0 109.099586 51.0 109.101059 51.0 109.104012 41.0 109.108429 20.0 117.075691 20.0 117.077217 20.0 119.085182 51.0 119.088257 41.0 119.092888 20.0 121.097794 31.0 121.100899 51.0 121.10556 103.0 125.094643 20.0 126.008904 21.0 126.016823 82.0 126.021584 186.0 126.02475 186.0 126.032669 52.0 126.042183 20.0 129.074585 20.0 131.085495 61.0 131.090347 41.0 133.098923 51.0 133.105438 31.0 135.108017 20.0 135.11293 31.0 135.119507 71.0 135.130981 20.0 143.087082 20.0 145.101883 51.0 147.110229 31.0 147.113647 71.0 147.117065 41.0 147.123917 41.0 147.132477 20.0 149.099609 20.0 149.122025 20.0 149.123749 20.0 149.127197 31.0 149.128922 31.0 149.130646 31.0 149.135818 41.0 149.140991 20.0 157.09523 20.0 157.09877 20.0 157.10231 31.0 157.10408 31.0 158.112473 20.0 159.109848 31.0 159.113419 51.0 159.116974 51.0 159.122314 31.0 159.125885 20.0 159.12944 20.0 161.128342 41.0 161.133728 20.0 161.140884 31.0 163.123505 20.0 163.157761 20.0 171.116074 31.0 173.129227 31.0 173.134796 41.0 175.146667 20.0 175.148544 20.0 175.150406 20.0 175.152283 20.0 175.156021 20.0 177.121323 20.0 177.140106 20.0 185.13829 31.0 187.141296 20.0 187.145157 20.0 187.150955 20.0 189.160889 20.0 189.172546 20.0 191.130829 20.0 191.142548 20.0 191.18158 20.0 199.150467 20.0 199.152451 20.0 203.174789 31.0 203.178818 20.0 208.063248 20.0 208.067307 41.0 208.083603 20.0 211.151367 20.0 213.160217 20.0 213.166412 41.0 215.176529 31.0 215.180664 31.0 215.182739 31.0 217.198166 31.0 219.170731 20.0 227.177811 31.0 227.184204 20.0 227.194839 20.0 231.169754 20.0 236.091446 20.0 241.185532 31.0 241.196487 41.0 245.187653 20.0 253.198563 20.0 262.117035 20.0 267.224579 31.0 274.117523 20.0 288.128418 20.0 290.137512 31.0 290.142334 20.0 302.132599 20.0 302.137512 31.0 302.144867 20.0 304.152954 20.0 316.15274 20.0 316.162781 20.0 316.165314 20.0 318.171509 20.0 323.250336 20.0 323.257965 31.0 323.260498 31.0 323.268097 61.0 323.275726 71.0 323.280792 51.0 323.290955 51.0 328.151978 20.0 330.172729 20.0 330.177856 20.0 341.271179 82.0 341.281616 133.0 341.286835 153.0 341.292053 102.0 341.297272 51.0 341.299866 51.0 341.30249 51.0 344.182495 20.0 344.195587 20.0 356.193756 31.0 356.212433 20.0 370.204224 20.0 384.210968 20.0 410.235168 21.0 464.829498 20.0 464.875153 21.0 466.270203 117.0 466.279358 246.0 466.288513 459.0 466.294586 569.0 466.30069 571.0 466.322021 159.0 466.33728 42.0 466.343384 20.0 484.269775 20.0 484.297729 20.0 484.307037 20.0 484.316376 61.0 484.325684 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720577 PEPMASS=651.798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TRIIODOTHYRONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=644280 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720577 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720577 SCANS=255 65.043404 6.0 78.046143 6.0 78.048637 7.0 79.045769 7.0 89.035843 6.0 89.039833 8.0 90.047043 14.0 90.049713 14.0 92.022903 8.0 92.025612 18.0 92.02832 13.0 94.039383 7.0 94.042107 6.0 102.04554 6.0 104.04454 11.0 104.048859 23.0 104.051743 17.0 105.030327 8.0 105.034683 7.0 105.059273 26.0 106.039673 6.0 106.042572 9.0 115.053017 9.0 115.056053 7.0 115.057564 7.0 115.060593 6.0 117.057373 139.0 117.060417 115.0 117.066528 25.0 117.06958 12.0 117.072639 9.0 118.061417 23.0 118.066032 37.0 119.01741 7.0 127.052147 7.0 127.055344 9.0 127.058533 6.0 128.062973 37.0 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507.86795 1026.0 507.922028 14.0 524.888184 10.0 524.891418 10.0 524.897888 7.0 524.907593 6.0 524.917297 8.0 588.745422 7.0 588.755737 11.0 588.772827 9.0 588.783142 11.0 592.704834 8.0 592.71167 6.0 592.728882 119.0 592.756348 359.0 592.763245 360.0 592.81134 22.0 603.840149 7.0 603.857544 15.0 603.864441 23.0 603.874878 23.0 603.885254 31.0 603.895691 29.0 603.913025 30.0 603.923462 11.0 603.930359 8.0 603.933838 8.0 603.944275 6.0 604.152405 6.0 604.159363 6.0 604.169739 10.0 604.176697 9.0 604.190613 10.0 604.204468 7.0 605.735657 12.0 605.742615 7.0 605.794739 4867.0 605.874634 9.0 616.743286 7.0 616.750305 6.0 616.757324 9.0 616.78186 6.0 634.716675 7.0 634.766418 307.0 634.819763 27.0 649.694946 6.0 649.723694 12.0 649.734497 21.0 649.748901 15.0 649.756104 15.0 649.763306 13.0 649.766907 13.0 649.781311 9.0 649.799255 7.0 650.05481 6.0 651.751099 13.0 651.797974 2181.0 651.852051 37.0 651.862854 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720578 PEPMASS=302.306 CHARGE=1 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Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=91486 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720578 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720578 SCANS=256 53.037399 4.0 53.042549 15.0 53.044601 9.0 53.04768 5.0 53.04974 3.0 53.05077 3.0 55.05584 212.0 55.05793 219.0 55.071548 4.0 55.074692 3.0 55.075741 3.0 56.051182 41.0 56.053291 37.0 56.054352 37.0 57.037312 11.0 57.040508 5.0 57.07143 68.0 57.074631 67.0 57.08316 5.0 58.06646 3.0 58.069691 4.0 58.075069 3.0 59.861488 3.0 59.86367 10.0 59.866951 5.0 60.04731 800.0 60.063709 10.0 60.068089 5.0 60.070278 4.0 65.038841 13.0 65.041122 20.0 65.045677 8.0 65.053642 3.0 66.047981 3.0 66.851196 3.0 67.056801 210.0 67.066048 20.0 67.068359 11.0 67.070671 5.0 67.078773 3.0 68.052299 4.0 69.072731 140.0 69.082123 9.0 70.066483 48.0 70.068848 43.0 70.072403 22.0 70.079483 3.0 71.045921 4.0 71.050667 16.0 71.051857 16.0 71.054237 13.0 71.060204 4.0 71.082809 5.0 71.08757 32.0 71.091141 21.0 71.093521 9.0 71.095901 4.0 71.098282 4.0 74.059013 5.0 74.06266 4.0 74.065086 4.0 77.040489 13.0 77.042969 9.0 77.046677 3.0 79.055809 47.0 79.05957 32.0 79.065849 4.0 79.067101 4.0 80.061852 4.0 80.821518 3.0 80.824051 3.0 81.071716 186.0 81.081886 16.0 81.085701 4.0 81.094597 3.0 82.067451 4.0 82.068733 4.0 83.07827 3.0 83.087273 95.0 83.088562 95.0 83.097572 8.0 83.098846 8.0 83.101433 5.0 84.078453 5.0 84.081032 5.0 84.084923 4.0 84.088799 3.0 85.066383 4.0 85.070282 4.0 85.097633 4.0 85.100227 12.0 85.102837 15.0 85.108047 6.0 85.110649 3.0 85.111954 3.0 88.076714 3.0 91.054512 9.0 91.058563 3.0 93.061768 3.0 93.064491 3.0 93.068573 10.0 93.071297 14.0 93.07811 5.0 95.086777 164.0 97.100189 43.0 97.104362 60.0 97.107147 33.0 99.084106 3.0 107.085968 3.0 109.102531 66.0 109.114326 6.0 109.117279 3.0 111.117081 18.0 111.120064 13.0 111.127487 3.0 123.119431 28.0 123.127274 6.0 125.129379 3.0 125.130959 3.0 125.132538 3.0 125.137283 4.0 137.125534 5.0 137.130493 15.0 137.135452 10.0 137.138763 10.0 151.150955 5.0 165.167221 5.0 184.205978 4.0 184.209808 4.0 184.215546 3.0 193.199249 5.0 207.208908 3.0 207.212967 3.0 211.206757 3.0 212.237885 7.0 224.236267 3.0 225.222427 3.0 226.248962 3.0 226.255325 8.0 238.258942 3.0 240.25032 5.0 240.256882 17.0 240.263443 55.0 240.270004 81.0 240.285324 19.0 240.289703 9.0 240.294083 6.0 249.247208 3.0 249.253891 7.0 249.258347 8.0 249.26503 6.0 249.267273 6.0 253.488419 5.0 253.499649 3.0 254.273422 180.0 254.284668 446.0 254.30719 28.0 255.262573 3.0 255.26709 4.0 255.273849 3.0 265.45755 4.0 265.459839 4.0 265.478241 3.0 266.260864 5.0 266.286194 233.0 266.309235 17.0 267.259186 5.0 267.268433 12.0 267.27533 7.0 267.279968 8.0 283.398712 10.0 283.405853 10.0 283.417725 12.0 283.429626 3.0 283.432007 3.0 283.443878 3.0 283.550842 3.0 283.562714 3.0 283.567474 4.0 283.581726 3.0 284.269165 14.0 284.295349 1302.0 284.328674 13.0 284.331055 13.0 284.783508 3.0 285.012238 3.0 285.334076 3.0 288.372894 3.0 301.347931 6.0 301.352814 5.0 301.365082 8.0 301.377319 4.0 301.396942 3.0 301.450867 3.0 301.512115 3.0 301.517029 3.0 301.521942 3.0 301.546448 4.0 302.171875 3.0 302.274933 6.0 302.306854 885.0 302.89621 3.0 303.527924 3.0 303.805908 3.0 303.840363 3.0 304.239105 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720579 PEPMASS=393.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYCHOLIC ACID [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+] INCHI=InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 INCHIAUX=FHHPUSMSKHSNKW-SMOYURAASA-M PUBMED=23668196 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720579 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720579 SCANS=257 57.072498 31.0 57.077831 20.0 218.131195 20.0 292.197052 20.0 293.194489 20.0 302.17923 20.0 302.184143 20.0 302.193939 20.0 302.198853 20.0 376.233948 20.0 376.244904 82.0 376.253113 92.0 376.258606 133.0 376.266815 102.0 376.272278 82.0 376.283234 61.0 376.291443 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720580 PEPMASS=777.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THYROXINE [M+H]+ PI=Andrew D. 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777.765015 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720581 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=BIS(2-ETHYLHEXYL)PHTHALATE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC INCHI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 INCHIAUX=GEWDNTWNSAZUDX-WQMVXFAESA-N PUBMED=5281929 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720582 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720582 SCANS=260 50.01601 2.0 51.024391 2.0 51.025398 2.0 51.028431 4.0 53.038429 2.0 53.039459 2.0 53.043571 6.0 53.04768 2.0 53.04974 2.0 55.01918 2.0 55.02232 4.0 55.053741 6.0 55.05584 11.0 55.05793 10.0 55.062119 8.0 55.06422 5.0 57.033051 2.0 57.037312 2.0 57.044769 2.0 57.07143 2.0 57.07357 4.0 57.075699 4.0 57.078899 2.0 59.018021 2.0 65.034286 2.0 65.039978 12.0 65.042259 12.0 65.043404 12.0 65.045677 6.0 65.046806 6.0 67.055641 26.0 67.057953 23.0 67.060257 26.0 67.063744 9.0 67.066048 4.0 67.068359 3.0 67.069519 3.0 68.99649 2.0 69.069206 6.0 69.071564 5.0 69.075081 9.0 69.078598 2.0 71.051857 3.0 73.0662 2.0 77.036774 14.0 77.040489 31.0 77.044212 19.0 77.047928 5.0 77.050407 5.0 78.046143 2.0 79.048279 2.0 79.055809 30.0 79.058319 33.0 79.06208 10.0 79.069618 2.0 81.033592 4.0 81.066643 11.0 81.07045 28.0 81.074257 30.0 81.078079 6.0 81.08062 6.0 83.048683 4.0 83.052544 3.0 83.053833 3.0 83.057693 2.0 83.087273 2.0 83.091133 2.0 84.044792 2.0 85.059868 2.0 85.062469 3.0 85.066383 11.0 85.068977 10.0 91.046432 2.0 91.054512 43.0 91.059898 29.0 91.063942 7.0 91.066643 3.0 92.059464 2.0 93.064491 2.0 93.068573 17.0 93.071297 18.0 93.075394 8.0 93.079468 4.0 94.046219 2.0 95.048233 9.0 95.050987 8.0 95.055107 5.0 95.060623 2.0 95.084023 3.0 95.085403 3.0 95.08815 4.0 95.093658 4.0 97.064034 2.0 99.081299 2.0 99.08551 2.0 103.050499 2.0 103.054802 5.0 103.060532 5.0 103.0634 3.0 104.066139 3.0 105.034683 4.0 105.039009 3.0 105.067947 21.0 105.070847 35.0 105.072289 35.0 105.07663 18.0 105.080971 8.0 105.085312 2.0 107.047989 2.0 107.052368 4.0 107.077202 2.0 107.083054 3.0 107.085968 4.0 107.087433 4.0 107.091812 2.0 107.093269 2.0 107.096191 2.0 107.099113 2.0 109.058296 6.0 109.065666 23.0 109.068619 17.0 109.071571 17.0 109.074516 5.0 109.080406 2.0 109.095161 2.0 109.101059 6.0 109.105476 6.0 111.087318 2.0 115.051514 4.0 115.059067 3.0 116.059113 2.0 117.066528 2.0 117.072639 2.0 119.079018 2.0 119.0821 11.0 119.089813 10.0 119.092888 6.0 121.063606 2.0 121.103996 7.0 123.077141 3.0 123.080276 2.0 123.081841 2.0 123.084976 2.0 123.119431 6.0 124.087784 2.0 125.058327 2.0 125.061493 2.0 125.066223 3.0 125.070961 3.0 125.075699 4.0 127.076027 2.0 129.064957 2.0 129.069778 3.0 129.074585 2.0 131.049942 2.0 131.08226 5.0 131.085495 6.0 131.08873 7.0 131.096817 2.0 131.100052 2.0 133.064728 3.0 133.069611 3.0 133.100555 51.0 133.103821 50.0 133.108704 29.0 133.118469 2.0 133.123367 2.0 135.083405 2.0 137.059418 6.0 137.06604 4.0 137.137115 2.0 141.094742 4.0 142.933456 2.0 147.103378 2.0 147.113647 35.0 147.11879 43.0 147.123917 22.0 147.132477 5.0 149.089279 2.0 149.097885 7.0 151.0746 5.0 151.078079 5.0 151.083282 2.0 151.100632 6.0 151.111038 60.0 151.116257 46.0 151.11972 18.0 151.128403 4.0 151.133606 3.0 155.074112 2.0 157.10408 2.0 157.10939 2.0 157.11116 2.0 165.120056 4.0 165.123672 5.0 165.127304 7.0 165.134567 5.0 169.083496 6.0 169.087158 11.0 169.092667 2.0 175.103714 4.0 175.109314 9.0 175.111176 9.0 175.114914 7.0 175.118652 12.0 175.129852 2.0 181.062042 2.0 183.144165 2.0 189.131775 2.0 193.11293 3.0 193.116852 4.0 193.120773 11.0 193.128632 6.0 193.136475 2.0 195.148636 2.0 207.099182 2.0 207.129654 2.0 207.137787 10.0 207.139816 10.0 207.14592 9.0 207.152008 2.0 207.156067 2.0 208.089706 2.0 209.029541 2.0 225.084732 3.0 225.093201 2.0 225.095322 2.0 225.099564 2.0 225.105911 2.0 225.114395 2.0 225.116501 2.0 225.120743 5.0 225.129211 2.0 225.131332 2.0 225.13768 7.0 225.144043 14.0 225.152512 18.0 225.158875 8.0 225.163101 6.0 225.169464 2.0 225.192764 3.0 225.196991 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720583 PEPMASS=147.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DIMETHYLBENZIMIDAZOLE [M+H]+ PI=Andrew D. 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SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=1-NAPHTHYLAMINE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=6844 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720585 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720585 SCANS=263 50.01865 4.0 50.024639 4.0 51.027039 4.0 51.028049 4.0 51.02906 4.0 51.033089 4.0 60.004181 4.0 61.004501 4.0 61.0056 4.0 61.011108 16.0 61.013321 8.0 61.93417 4.0 62.014191 22.0 62.017521 33.0 62.020859 20.0 62.026421 8.0 62.835072 8.0 62.938061 4.0 63.024319 135.0 63.027679 141.0 63.033291 22.0 63.038891 8.0 65.039467 145.0 65.04174 139.0 65.04744 25.0 65.056541 6.0 74.013474 14.0 74.0159 20.0 74.020752 8.0 75.018784 6.0 75.023666 14.0 75.027344 22.0 77.039864 16.0 77.042328 12.0 77.047287 4.0 86.010887 8.0 86.014816 4.0 86.017441 8.0 87.016663 4.0 87.020607 12.0 87.021927 12.0 87.025879 31.0 87.028511 12.0 88.029587 14.0 88.032249 12.0 88.033569 12.0 88.036217 8.0 88.764877 8.0 88.770203 4.0 88.774193 4.0 88.82341 4.0 89.029747 8.0 89.040413 387.0 89.053726 8.0 89.061707 4.0 89.785233 4.0 91.056419 14.0 97.006157 4.0 99.021423 4.0 102.955032 4.0 105.071358 4.0 107.066017 4.0 113.03344 6.0 113.034927 6.0 113.039436 16.0 113.043953 8.0 114.044243 37.0 114.048767 31.0 114.051781 18.0 114.054787 8.0 114.691887 6.0 114.694908 6.0 114.697929 18.0 114.703979 14.0 114.713051 6.0 114.726662 4.0 114.756897 4.0 114.765984 6.0 114.92482 4.0 114.933899 4.0 114.958107 4.0 115.05349 1300.0 115.112549 6.0 115.256477 4.0 115.282242 4.0 115.400497 4.0 115.629593 4.0 115.773849 4.0 115.779922 4.0 115.796631 4.0 115.902992 4.0 115.992683 4.0 116.091507 4.0 116.117378 4.0 116.633621 4.0 116.738838 4.0 116.772392 4.0 126.044189 6.0 126.045776 6.0 126.047363 6.0 127.049393 12.0 127.050987 12.0 127.052567 12.0 127.055763 16.0 127.060532 8.0 130.903336 4.0 142.037354 6.0 142.045761 8.0 142.598145 4.0 142.599838 4.0 142.601517 4.0 142.608261 6.0 142.615005 4.0 142.616684 4.0 142.618378 4.0 142.6875 4.0 142.935486 4.0 142.984436 4.0 143.046906 496.0 143.051956 438.0 143.07222 4.0 143.629974 4.0 145.056305 6.0 145.061401 8.0 145.068207 6.0 145.076706 4.0 145.10051 4.0 146.893173 4.0 147.900909 4.0 170.503738 8.0 170.509277 8.0 170.511108 8.0 170.518494 12.0 170.524017 8.0 170.529556 6.0 170.533234 4.0 170.53508 4.0 170.549835 4.0 170.595917 4.0 170.606979 4.0 170.614365 4.0 170.80249 4.0 170.918732 4.0 170.920578 4.0 171.016556 4.0 171.042404 1143.0 171.071945 6.0 171.546799 6.0 171.55603 4.0 171.615204 4.0 171.628159 4.0 171.659592 4.0 171.737289 4.0 171.80574 4.0 171.903824 4.0 172.085251 4.0 172.090805 4.0 172.209351 4.0 172.211197 4.0 172.535538 4.0 172.680191 4.0 172.96785 4.0 175.911774 4.0 189.042572 41.0 189.056152 147.0 189.069733 12.0 189.073624 12.0 189.08139 4.0 189.106628 4.0 189.110504 4.0 189.64473 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720586 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CINNAMATE [M+H]+ PI=Andrew D. 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Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=445639 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720587 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720587 SCANS=265 53.045231 3.0 55.02401 2.0 55.056469 21.0 55.058571 28.0 55.063801 10.0 57.03474 2.0 57.070999 12.0 57.0742 12.0 57.0774 8.0 57.079529 6.0 65.044022 2.0 67.055107 5.0 67.057419 6.0 67.059731 5.0 67.064346 3.0 69.067482 6.0 69.070999 22.0 69.073349 21.0 69.078041 7.0 69.081558 2.0 69.085083 2.0 71.053673 3.0 71.08342 2.0 71.0858 7.0 71.091751 7.0 73.066811 3.0 77.039864 5.0 77.043571 2.0 79.051376 6.0 79.056396 11.0 81.068497 8.0 81.072311 13.0 81.077393 3.0 81.078667 3.0 83.045403 2.0 83.047974 2.0 83.050552 2.0 83.051826 2.0 83.084 8.0 83.086571 10.0 83.090431 8.0 83.09301 5.0 83.09687 2.0 83.098152 2.0 85.064346 3.0 85.098213 3.0 85.100807 8.0 85.104713 6.0 85.108627 2.0 85.109917 2.0 87.07988 2.0 89.061707 2.0 91.051033 4.0 91.053726 5.0 91.056419 5.0 91.060463 2.0 93.06913 11.0 93.071854 8.0 93.075943 5.0 95.080437 3.0 95.084572 7.0 95.088699 10.0 95.094208 2.0 97.057617 2.0 97.061783 3.0 97.064568 6.0 97.068741 4.0 97.099342 6.0 97.100731 6.0 97.103523 7.0 99.121178 2.0 107.083549 5.0 107.086472 6.0 107.090851 7.0 109.095657 2.0 109.100082 5.0 109.103027 3.0 109.10598 2.0 111.074417 3.0 111.080368 3.0 111.081863 3.0 111.083344 3.0 111.084831 3.0 111.093758 2.0 111.116081 6.0 111.122032 2.0 115.073174 2.0 115.076202 2.0 119.091797 2.0 121.098244 6.0 121.101341 8.0 121.106003 9.0 121.110657 2.0 123.113602 3.0 123.119873 2.0 125.093491 2.0 125.096649 4.0 125.098228 4.0 125.131393 3.0 125.132973 3.0 125.142441 2.0 129.09584 2.0 135.108398 2.0 135.111679 7.0 135.116608 10.0 135.123169 4.0 135.12645 3.0 137.134171 2.0 139.101761 2.0 139.111755 5.0 139.115082 3.0 141.123611 2.0 143.102615 2.0 143.106003 3.0 143.141464 2.0 149.130951 11.0 149.134399 6.0 149.136124 6.0 149.141296 6.0 151.153 2.0 151.158203 2.0 153.120514 4.0 153.127502 4.0 153.130997 3.0 163.14537 7.0 163.154388 4.0 167.136261 2.0 167.143555 4.0 171.081177 2.0 171.136581 2.0 177.153412 2.0 177.162811 4.0 177.166565 4.0 177.170334 4.0 181.149551 2.0 181.153351 3.0 181.160965 4.0 185.14801 2.0 185.153763 2.0 191.175797 3.0 193.193436 2.0 195.17038 3.0 195.1763 3.0 195.180237 3.0 199.164429 2.0 199.166428 2.0 199.196304 2.0 205.117126 2.0 205.193954 2.0 205.200027 2.0 205.204071 2.0 209.074402 3.0 209.080521 3.0 209.086639 2.0 211.147202 2.0 213.038574 2.0 213.180771 2.0 225.116364 2.0 241.058151 2.0 241.069107 2.0 241.275177 2.0 247.225174 2.0 247.236282 11.0 247.242935 9.0 247.247375 9.0 247.251816 5.0 247.254028 5.0 265.217987 2.0 265.23407 2.0 265.240967 3.0 265.247864 9.0 265.252472 14.0 265.259369 8.0 265.273163 3.0 266.235107 2.0 283.070343 3.0 283.082214 3.0 283.089325 3.0 283.091705 3.0 283.103577 3.0 283.110718 7.0 283.117828 5.0 283.122589 2.0 283.1297 7.0 283.141571 6.0 283.146332 5.0 283.153473 2.0 283.158203 3.0 283.162964 2.0 283.170105 3.0 283.179596 3.0 283.189087 3.0 283.203339 2.0 283.222351 3.0 283.248474 2.0 283.253235 7.0 283.260376 9.0 283.272247 8.0 283.284119 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720588 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DESMOSTEROL [M+H]+ PI=Andrew D. 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339.296356 12.0 339.301544 18.0 339.311951 16.0 339.319763 8.0 341.314545 8.0 366.167084 10.0 366.180603 20.0 366.186005 8.0 366.191406 8.0 366.196808 8.0 366.204926 10.0 366.22113 8.0 367.299805 8.0 367.334961 1700.0 367.378265 16.0 384.129425 14.0 384.134949 10.0 384.137726 10.0 384.148804 10.0 384.345245 8.0 385.162109 12.0 385.187042 8.0 385.203674 8.0 385.314484 25.0 385.344971 1243.0 385.383759 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720589 PEPMASS=373.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=DEOXYCORTICOSTERONE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 INCHIAUX=VPGRYOFKCNULNK-ACXQXYJUSA-N PUBMED=5952 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720589 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720589 SCANS=267 50.01965 26.0 51.025021 56.0 51.027039 97.0 53.03701 31.0 53.03907 82.0 53.041119 143.0 53.044209 158.0 53.047291 71.0 53.049351 46.0 55.015629 63.0 55.020859 316.0 55.028191 95.0 55.030289 37.0 55.032379 26.0 55.05228 53.0 55.05542 200.0 55.057522 257.0 55.066952 34.0 57.03474 46.0 57.037941 46.0 65.037193 66.0 65.039467 133.0 65.040604 133.0 65.044022 143.0 65.046303 41.0 65.048576 31.0 66.04631 31.0 66.048607 77.0 66.052048 31.0 67.034302 21.0 67.058578 505.0 67.064346 70.0 67.068977 21.0 69.033463 51.0 69.035812 66.0 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24.0 363.110291 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720593 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CORTICOSTERONE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=5753 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720593 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720593 SCANS=271 50.016651 34.0 50.020641 61.0 51.027039 167.0 51.02906 106.0 51.032089 68.0 53.03804 61.0 53.042149 140.0 53.044209 170.0 53.047291 71.0 53.052429 24.0 55.021912 374.0 55.030289 39.0 55.035519 37.0 55.058571 727.0 55.067989 47.0 55.072189 20.0 55.078468 20.0 57.032612 24.0 57.03474 37.0 57.03688 51.0 57.039009 68.0 57.04221 24.0 57.07526 20.0 59.05228 27.0 61.03096 65.0 61.033169 71.0 61.03537 27.0 61.038681 31.0 65.036049 74.0 65.04174 360.0 65.051987 28.0 66.047447 20.0 66.050903 20.0 66.850662 20.0 67.025047 22.0 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285.180939 146.0 285.185699 140.0 285.199982 41.0 287.18692 41.0 287.191681 88.0 287.198883 140.0 287.206055 78.0 289.168732 20.0 289.173523 37.0 289.178314 27.0 289.183136 31.0 289.185516 31.0 292.280914 20.0 293.191467 2461.0 293.213196 149.0 296.169647 61.0 296.1745 82.0 296.186646 31.0 296.189087 31.0 298.189484 34.0 298.196777 27.0 298.20166 20.0 299.143372 20.0 299.15802 99.0 299.162903 92.0 299.172668 68.0 299.177551 79.0 299.1922 156.0 299.199524 291.0 299.204407 264.0 299.221497 34.0 301.163483 37.0 301.17572 160.0 301.180634 116.0 301.187988 88.0 301.202667 44.0 301.212494 54.0 301.217377 48.0 301.22229 24.0 301.224731 24.0 303.187958 54.0 303.197784 82.0 303.207611 44.0 303.214996 24.0 310.221283 20.0 310.226257 27.0 310.236206 20.0 311.174286 32.0 311.199188 2899.0 314.18219 99.0 314.187195 102.0 314.1922 92.0 314.199707 61.0 314.207214 24.0 328.163879 20.0 328.174103 27.0 328.17923 41.0 328.19458 20.0 328.34549 20.0 329.210632 5094.0 329.241364 46.0 346.106445 20.0 346.116974 51.0 346.122223 75.0 346.130096 112.0 346.13797 126.0 346.145844 106.0 346.153748 54.0 346.161621 27.0 346.292938 37.0 346.298187 24.0 346.303467 31.0 346.313965 27.0 347.123566 19.0 347.220886 6058.0 347.565552 21.0 347.997284 285.0 348.018372 150.0 348.034149 24.0 348.155304 20.0 348.43457 20.0 348.442474 20.0 348.453003 41.0 348.729767 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720594 PEPMASS=664.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NAD [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N INCHI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=BAWFJGJZGIEFAR-NNYOXOHSSA-O PUBMED=5893 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720594 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720594 SCANS=272 97.024239 31.0 97.028412 71.0 97.031189 51.0 97.035362 20.0 97.039543 20.0 119.033257 31.0 119.039429 31.0 123.052521 20.0 132.991852 21.0 135.633972 31.0 135.643845 32.0 135.711258 21.0 135.839554 21.0 136.050232 77.0 136.063416 1695.0 136.0914 11.0 136.239655 11.0 136.55455 11.0 136.861542 11.0 136.940826 11.0 136.957352 11.0 139.638382 11.0 148.062332 20.0 178.067734 20.0 214.074158 20.0 232.080505 214.0 232.084808 225.0 232.091263 133.0 232.104172 31.0 250.090042 20.0 250.092285 20.0 250.098969 31.0 330.053833 20.0 330.05899 51.0 330.069244 31.0 348.055237 41.0 348.065765 184.0 348.071014 163.0 348.073669 163.0 348.078918 133.0 348.094727 20.0 348.097351 20.0 348.102631 20.0 354.075134 31.0 410.022095 20.0 427.547668 21.0 427.997284 42.0 428.006042 31.0 428.014832 190.0 428.035248 553.0 428.041107 608.0 428.058624 180.0 428.064484 106.0 428.076141 51.0 444.082458 41.0 444.088409 61.0 444.097321 41.0 495.100861 21.0 522.401611 21.0 524.009644 41.0 524.025757 41.0 524.032227 113.0 524.041931 208.0 524.054871 323.0 524.06134 325.0 524.083923 84.0 524.093628 72.0 524.100098 20.0 529.189453 21.0 540.819763 21.0 542.025269 20.0 542.041687 134.0 542.061401 311.0 542.077881 271.0 542.091003 94.0 542.104126 42.0 662.723816 31.0 664.010925 21.0 664.029114 21.0 664.061829 21.0 664.072754 31.0 664.083679 135.0 664.094604 179.0 664.101868 347.0 664.116394 530.0 664.123657 436.0 664.14917 179.0 664.156433 84.0 664.178223 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720595 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=GLUTAMINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=5961 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720595 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720595 SCANS=273 55.022961 20.0 55.938789 20.0 56.050751 112.0 56.054981 123.0 56.062382 31.0 65.04174 31.0 77.046051 21.0 83.83844 21.0 84.045372 432.0 84.051849 95.0 84.055733 53.0 84.058319 31.0 84.452232 11.0 85.025299 20.0 85.040916 20.0 91.056419 20.0 101.074417 20.0 102.054626 20.0 102.057472 20.0 128.0522 20.0 130.047104 102.0 130.048721 102.0 130.051941 71.0 130.0616 20.0 147.069458 20.0 147.076309 31.0 147.079727 20.0 147.086578 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720596 PEPMASS=110.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=HYPOTAURINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CS(=O)O)N INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=107812 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720596 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720596 SCANS=274 53.94141 20.0 62.99519 20.0 64.965477 51.0 64.968903 163.0 64.971184 153.0 64.97345 153.0 92.016693 51.0 92.022102 31.0 92.024811 41.0 110.020607 20.0 110.022087 20.0 110.023567 20.0 110.028023 71.0 110.038383 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720597 PEPMASS=349.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INOSINE 5'-PHOSPHATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=8582 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720597 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720597 SCANS=275 82.038628 8.0 82.041183 4.0 82.042473 4.0 94.038559 6.0 94.04129 4.0 94.044029 8.0 94.046768 4.0 97.021461 4.0 97.024239 12.0 97.027023 22.0 97.028412 22.0 97.032593 22.0 97.040916 4.0 110.029503 10.0 110.032463 10.0 110.036903 25.0 110.039864 10.0 110.044312 4.0 119.027107 8.0 119.03019 8.0 119.036346 14.0 119.04097 12.0 119.045593 6.0 120.016357 4.0 120.017906 4.0 136.612289 4.0 136.62384 6.0 137.044922 363.0 137.061447 31.0 137.066406 6.0 138.675873 4.0 204.822052 4.0 204.824066 4.0 204.830139 10.0 204.834183 8.0 204.848312 8.0 212.85936 4.0 222.845245 4.0 349.046173 6.0 349.051453 10.0 349.064636 8.0 349.075165 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720598 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=THREONINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H]([C@@H](C(=O)O)N)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=6288 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720598 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720598 SCANS=276 55.882839 20.0 55.886009 20.0 55.920841 21.0 55.95673 22.0 56.021172 22.0 56.052872 991.0 56.057091 486.0 56.061329 113.0 56.063438 79.0 56.075069 20.0 56.084579 20.0 56.303631 11.0 57.030479 31.0 57.035809 235.0 57.040081 143.0 57.04327 31.0 57.046471 31.0 57.06353 20.0 57.070999 20.0 58.030529 20.0 58.033749 20.0 58.0714 20.0 60.987961 31.0 60.989059 31.0 68.991249 20.0 69.001801 41.0 73.836273 21.0 74.025612 42.0 74.060837 543.0 74.063271 608.0 74.069344 141.0 74.07177 108.0 74.07785 32.0 84.040199 51.0 84.045372 61.0 84.047974 71.0 102.04892 31.0 102.0532 92.0 102.057472 112.0 120.061211 31.0 120.065849 41.0 120.068947 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720599 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=PURINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C2C(=NC=N1)N=CN2 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720599 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720599 SCANS=277 50.005669 12.0 51.013939 268.0 51.026039 17.0 51.032089 7.0 51.86134 9.0 51.866421 25.0 51.86845 14.0 52.022079 2826.0 52.03838 31.0 52.041431 30.0 52.045502 11.0 52.047539 10.0 52.04958 13.0 52.054668 7.0 53.010281 8.0 53.017479 238.0 53.02776 16.0 53.02879 16.0 55.03133 12.0 55.035519 15.0 65.015556 50.0 65.020111 31.0 65.022392 9.0 66.024513 264.0 66.034843 14.0 66.037132 10.0 66.828743 93.0 66.835663 21.0 66.840271 9.0 66.842583 8.0 66.847198 8.0 66.863358 11.0 66.865662 18.0 66.869133 14.0 66.870293 14.0 67.03199 9301.0 67.050484 38.0 67.058578 13.0 67.070137 7.0 67.088638 7.0 67.301552 7.0 67.317757 8.0 67.336304 7.0 67.368736 7.0 67.373367 11.0 67.376846 8.0 67.382637 8.0 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13.0 122.184967 7.0 122.191208 7.0 122.203697 7.0 122.208366 8.0 122.214607 8.0 122.223984 8.0 122.227097 9.0 122.230217 8.0 122.255203 7.0 122.280167 8.0 122.283287 11.0 122.287979 12.0 122.30983 7.0 122.325447 8.0 122.333252 10.0 122.337936 10.0 122.350433 11.0 122.373848 8.0 122.380096 7.0 122.383217 9.0 122.397278 8.0 122.398827 8.0 122.425377 8.0 122.44101 10.0 122.448807 8.0 122.455063 8.0 122.462883 8.0 122.472252 9.0 122.4785 9.0 122.500366 7.0 122.511307 7.0 122.536308 7.0 122.541 7.0 122.545677 7.0 122.567574 8.0 122.586319 7.0 122.630089 8.0 122.650414 8.0 122.65979 9.0 122.66761 7.0 122.673859 8.0 122.695763 7.0 122.720772 7.0 122.733276 7.0 122.869377 8.0 122.914757 8.0 122.99929 7.0 123.003983 8.0 123.043129 7.0 123.1371 7.0 123.223267 7.0 123.278122 7.0 123.326714 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720600 PEPMASS=310.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=N-ACETYLNEURAMINATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=439197 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720600 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720600 SCANS=278 55.022961 41.0 56.050751 31.0 56.051811 31.0 56.052872 31.0 56.054981 41.0 60.04575 92.0 60.04903 41.0 60.050121 41.0 60.054501 31.0 61.02655 41.0 65.040604 41.0 65.042877 31.0 67.053963 41.0 67.055107 41.0 68.049423 51.0 68.05175 82.0 68.055237 51.0 69.035812 31.0 69.03698 31.0 73.030609 31.0 77.039864 41.0 78.036774 31.0 79.053886 31.0 79.060173 31.0 80.04982 31.0 80.052353 71.0 81.032913 61.0 81.035454 31.0 81.036728 31.0 82.070587 31.0 84.042793 51.0 84.046669 112.0 84.050552 51.0 84.053139 51.0 85.030502 31.0 94.024857 41.0 94.027603 31.0 94.030342 61.0 94.061829 31.0 94.064568 51.0 94.070053 31.0 95.013 31.0 95.050163 61.0 96.046417 61.0 96.051964 31.0 98.06012 51.0 98.06292 41.0 103.039558 61.0 104.049377 31.0 104.050819 31.0 106.064888 31.0 106.066353 31.0 108.045441 41.0 108.046913 41.0 109.02932 31.0 110.023567 31.0 110.05912 41.0 111.047638 31.0 112.039093 61.0 112.042084 41.0 112.045059 41.0 120.044197 61.0 120.048843 41.0 121.020576 41.0 121.023682 92.0 121.028343 276.0 121.029892 276.0 121.034554 143.0 121.04232 31.0 122.053932 31.0 122.060173 61.0 123.041557 31.0 123.044693 61.0 123.047829 41.0 124.036324 31.0 124.039467 41.0 124.041039 41.0 124.044182 51.0 125.022453 51.0 125.025612 51.0 126.048943 41.0 126.052116 41.0 126.055283 51.0 130.043884 31.0 130.050323 163.0 132.039597 61.0 132.046082 31.0 136.035416 61.0 136.038712 71.0 136.042007 71.0 137.025085 31.0 137.026749 31.0 138.051529 31.0 138.058151 51.0 139.040161 41.0 150.051208 71.0 150.054657 92.0 150.061584 61.0 151.033264 51.0 151.036743 82.0 151.041946 112.0 151.04715 31.0 152.072495 41.0 154.042465 41.0 154.049469 112.0 154.052979 102.0 155.037476 41.0 166.048508 41.0 166.052139 41.0 167.032242 194.0 167.035889 133.0 167.039551 133.0 167.046844 41.0 168.059143 31.0 168.062805 41.0 168.064636 41.0 172.051926 41.0 172.053772 41.0 172.059326 71.0 172.063034 82.0 172.066727 51.0 178.047012 51.0 178.050781 71.0 178.05455 51.0 179.025955 41.0 179.027847 41.0 179.031631 82.0 179.039185 61.0 184.058594 51.0 186.074997 31.0 186.078857 31.0 196.05687 61.0 196.060822 82.0 196.072678 31.0 196.07663 31.0 197.034515 51.0 197.038483 61.0 197.04245 123.0 197.046417 143.0 197.050369 61.0 197.054337 31.0 214.067963 31.0 214.070038 31.0 214.072098 31.0 214.076233 51.0 215.054291 61.0 215.058441 51.0 215.060501 51.0 220.059708 31.0 226.076843 31.0 232.074066 61.0 232.078354 82.0 232.084808 133.0 232.097717 31.0 238.062637 31.0 238.07135 31.0 250.085587 41.0 250.092285 71.0 250.098969 41.0 256.072571 31.0 256.074829 31.0 256.077087 31.0 274.079651 92.0 274.08902 327.0 274.096008 265.0 274.100677 163.0 274.110046 51.0 292.08786 51.0 292.102325 133.0 292.109589 143.0 292.119232 41.0 292.126465 31.0 310.099487 31.0 310.106934 61.0 310.11438 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720601 PEPMASS=209.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=KYNURENINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=161166 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720601 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720601 SCANS=279 50.015652 20.0 50.01865 82.0 50.025631 42.0 50.874889 21.0 51.024021 155.0 51.027039 249.0 51.030071 188.0 51.033089 62.0 51.03511 41.0 51.038139 20.0 51.04015 20.0 51.06739 11.0 53.00309 92.0 53.006168 82.0 53.008228 61.0 53.0144 20.0 53.042149 20.0 63.020962 20.0 63.022079 20.0 63.026562 20.0 63.028801 20.0 63.03104 20.0 64.843803 31.0 64.847214 31.0 64.881317 22.0 64.931358 21.0 65.006447 22.0 65.033783 23.0 65.040604 1283.0 65.053131 81.0 65.055397 35.0 65.057693 34.0 65.061096 12.0 65.063377 12.0 65.330093 20.0 66.035988 20.0 66.037132 20.0 66.038277 20.0 66.053192 20.0 70.029297 20.0 71.010841 41.0 71.014412 92.0 71.017967 51.0 72.936546 31.0 72.947403 20.0 73.801086 31.0 73.818069 22.0 73.921204 21.0 74.0159 22.0 74.018333 56.0 74.026817 911.0 74.034111 133.0 74.040176 22.0 74.13253 11.0 74.258987 11.0 75.021233 51.0 75.024887 51.0 75.603127 21.0 76.024727 20.0 76.807091 20.0 76.818222 22.0 76.819458 22.0 76.825653 22.0 77.041092 1508.0 77.053482 45.0 77.055962 23.0 77.059677 26.0 77.351173 12.0 77.640717 11.0 78.031776 20.0 78.04425 20.0 88.034897 20.0 88.036217 20.0 88.041519 71.0 88.046806 51.0 89.036407 51.0 89.037727 51.0 89.040413 92.0 89.043068 41.0 90.035553 20.0 90.039558 20.0 90.043579 41.0 90.046257 102.0 90.048927 92.0 90.05162 71.0 90.055634 31.0 90.773758 31.0 90.776451 41.0 90.828911 23.0 90.853127 23.0 91.056419 2249.0 91.064499 197.0 91.072594 59.0 91.08606 13.0 91.199257 13.0 91.586578 12.0 91.685226 21.0 91.969299 22.0 92.050537 989.0 92.066803 23.0 92.069504 21.0 92.286346 11.0 92.362312 20.0 92.969742 20.0 93.056877 61.0 93.060959 71.0 93.065041 31.0 93.067757 20.0 93.775902 51.0 93.778641 41.0 93.792313 22.0 93.844269 23.0 94.064568 1894.0 94.067307 1955.0 94.087837 26.0 94.097427 24.0 95.400047 20.0 95.749207 20.0 98.735062 21.0 98.94558 21.0 98.997543 21.0 99.008774 388.0 99.014397 147.0 99.020012 42.0 99.025627 11.0 99.719391 11.0 101.036102 71.0 101.040359 112.0 101.041779 112.0 102.028954 20.0 102.03466 20.0 102.037514 20.0 102.047493 20.0 102.04892 20.0 103.781723 21.0 103.787468 21.0 103.927017 21.0 104.037857 21.0 104.040733 21.0 104.047943 304.0 104.050819 390.0 104.053703 285.0 104.05658 137.0 104.063766 11.0 104.0681 32.0 105.027946 20.0 105.030853 51.0 105.035187 31.0 105.038078 41.0 105.048203 41.0 106.064888 20.0 116.030693 20.0 116.036774 20.0 116.048927 41.0 116.051971 31.0 116.056534 20.0 116.697662 21.0 116.769348 21.0 116.778503 21.0 116.787651 21.0 117.057831 658.0 117.06852 86.0 117.073097 43.0 117.320671 11.0 117.354317 11.0 117.697113 20.0 117.70018 20.0 117.704773 31.0 117.709373 20.0 117.77523 32.0 117.907021 22.0 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133.0 164.08252 31.0 167.59465 21.0 167.916443 20.0 173.510391 21.0 173.512238 21.0 173.5327 21.0 173.605225 21.0 173.614532 21.0 174.012802 21.0 174.05191 956.0 174.057495 1043.0 174.064957 250.0 174.070541 98.0 174.439499 22.0 174.61853 11.0 174.62413 11.0 174.719284 11.0 174.872314 11.0 175.03476 11.0 175.176727 20.0 177.909546 31.0 177.911423 31.0 177.915192 20.0 177.917068 20.0 190.931885 31.0 190.935791 20.0 191.07431 51.0 191.082123 52.0 191.087967 20.0 191.47258 31.0 191.697281 21.0 191.843903 21.0 192.051208 43.0 192.064911 1002.0 192.094254 11.0 192.787491 11.0 193.018845 11.0 193.523209 11.0 193.721603 11.0 194.744629 11.0 209.078476 31.0 209.086639 194.0 209.092773 235.0 209.100937 123.0 209.111145 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720602 PEPMASS=244.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYTIDINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=6175 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720602 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720602 SCANS=280 51.01091 20.0 51.014938 20.0 51.024021 21.0 52.01495 11.0 52.02005 195.0 52.023102 176.0 52.02615 62.0 52.029209 31.0 52.032261 31.0 55.019821 61.0 55.021912 112.0 55.025051 31.0 57.031551 51.0 57.032612 51.0 57.03474 112.0 57.03688 112.0 57.041142 31.0 57.044338 31.0 57.047539 31.0 61.029861 31.0 61.032059 62.0 61.51495 21.0 66.181763 21.0 67.028526 292.0 67.03199 364.0 67.036613 94.0 67.038933 42.0 67.041237 11.0 67.043549 21.0 67.393066 11.0 67.812073 21.0 67.819054 21.0 68.014503 312.0 68.01799 146.0 68.01915 146.0 68.841248 11.0 69.008827 31.0 69.013527 20.0 69.035812 73.0 69.045197 460.0 69.047539 471.0 69.049889 311.0 69.053413 54.0 69.055748 64.0 69.058098 43.0 69.06044 11.0 69.086258 11.0 69.404587 11.0 71.009651 20.0 71.013222 92.0 71.015602 61.0 71.021553 61.0 71.022743 61.0 71.025124 41.0 71.026314 41.0 73.026993 20.0 73.028198 20.0 73.030609 51.0 85.029213 31.0 85.031807 31.0 87.048271 31.0 93.751297 21.0 94.037193 346.0 94.039917 683.0 94.042664 467.0 94.049507 129.0 94.052254 55.0 94.494957 11.0 94.732513 33.0 94.779228 23.0 94.790222 23.0 94.799843 22.0 95.025391 1752.0 95.035019 194.0 95.05291 12.0 95.164421 12.0 95.681534 12.0 95.753349 20.0 97.027023 20.0 97.035362 20.0 97.039543 20.0 111.706123 61.0 111.707619 61.0 111.710602 41.0 111.71508 20.0 111.719551 20.0 111.72403 20.0 111.74044 20.0 111.761337 20.0 111.770287 31.0 111.804619 30.0 112.003227 29.0 112.031616 16.0 112.051041 7246.0 112.065979 220.0 112.06897 112.0 112.216957 19.0 112.345612 20.0 112.459351 20.0 112.517754 20.0 112.657043 20.0 112.707993 20.0 112.746964 20.0 112.817421 20.0 112.874397 20.0 112.905907 20.0 113.242149 20.0 113.281212 20.0 113.344322 20.0 113.786598 20.0 114.093987 20.0 133.047211 31.0 244.085602 112.0 244.090027 102.0 244.098846 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720603 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=SERINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=5951 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720603 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720603 SCANS=281 59.863209 20.0 59.866489 20.0 59.88287 21.0 59.899261 42.0 60.047939 920.0 60.054501 133.0 60.057781 66.0 60.098259 25.0 60.172699 11.0 60.300892 11.0 60.38203 20.0 70.030472 92.0 70.032837 61.0 70.03756 20.0 70.041107 31.0 88.038872 51.0 88.042839 31.0 88.045486 20.0 88.048141 20.0 106.047447 61.0 106.050346 41.0 106.051804 41.0 106.05471 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720604 PEPMASS=176.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CITRULLINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=9750 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720604 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720604 SCANS=282 53.03598 10.0 53.041119 41.0 53.043179 31.0 53.047291 20.0 53.049351 10.0 53.052429 10.0 56.015881 10.0 56.019051 10.0 67.8423 10.0 68.044769 10.0 68.048264 92.0 68.050591 133.0 68.052917 123.0 68.057579 36.0 68.058739 36.0 68.061073 15.0 68.062233 15.0 68.073883 10.0 69.033463 20.0 69.038147 15.0 69.040497 15.0 69.852211 46.0 69.856934 46.0 69.859291 31.0 69.864014 15.0 69.893509 10.0 69.906487 15.0 70.026932 13.0 70.05056 13.0 70.067101 4346.0 70.080101 97.0 70.082474 42.0 70.086014 8.0 70.094276 13.0 70.099007 25.0 70.100189 25.0 70.289421 10.0 70.355721 10.0 70.360451 10.0 70.399544 10.0 70.418488 15.0 70.455223 10.0 70.47773 10.0 70.509727 10.0 70.546478 10.0 70.567833 15.0 70.577309 10.0 70.579681 10.0 70.606956 10.0 70.653229 10.0 70.739883 10.0 70.771942 10.0 70.794502 10.0 70.839653 10.0 70.855087 10.0 70.872917 10.0 71.047722 26.0 71.051292 31.0 71.054863 10.0 71.063187 10.0 71.076279 10.0 71.229889 20.0 71.982452 10.0 74.025612 46.0 74.029259 10.0 78.036774 15.0 78.039261 10.0 84.044083 15.0 84.047974 15.0 86.059341 66.0 86.063271 112.0 86.073753 10.0 87.094368 15.0 88.074638 10.0 96.038116 10.0 96.039513 10.0 96.042267 20.0 96.045036 66.0 96.049187 26.0 96.053337 10.0 97.074303 15.0 97.075691 15.0 97.078484 15.0 97.081261 15.0 98.055931 15.0 98.058723 15.0 98.061523 20.0 98.067108 15.0 99.046707 15.0 112.716988 10.0 112.721481 10.0 112.730476 11.0 112.781441 11.0 113.070961 846.0 113.081467 83.0 113.087471 33.0 113.100983 6.0 113.106987 6.0 113.485626 11.0 114.051781 148.0 114.053284 148.0 114.057808 97.0 114.060822 97.0 114.065353 15.0 115.083771 92.0 115.0868 102.0 115.089828 92.0 115.092857 51.0 115.098923 15.0 116.068703 77.0 116.071747 123.0 116.085426 15.0 116.086952 15.0 130.097015 20.0 133.094437 10.0 133.097687 10.0 133.102585 10.0 141.059891 20.0 141.064926 41.0 141.068268 46.0 141.069946 46.0 141.078339 10.0 141.08168 10.0 142.044083 15.0 142.045761 15.0 142.050812 36.0 142.817368 10.0 158.574585 10.0 158.581696 16.0 158.587036 26.0 158.590591 15.0 158.594147 10.0 158.704391 11.0 159.012192 10.0 159.019318 10.0 159.060257 26.0 159.076279 1006.0 159.0923 64.0 159.625137 10.0 176.097183 61.0 176.104675 102.0 176.114044 36.0 176.117783 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720605 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=TAURINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CS(=O)(=O)O)N INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=1123 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720605 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720605 SCANS=283 63.95792 20.0 63.962429 20.0 64.968903 41.0 64.971184 41.0 64.974586 20.0 64.976868 31.0 80.96685 31.0 80.969391 31.0 84.960228 31.0 84.964127 41.0 84.966728 20.0 108.008759 20.0 108.013161 31.0 108.014633 31.0 126.01091 20.0 126.014076 20.0 126.020416 71.0 126.022003 71.0 126.025169 61.0 126.029922 41.0 126.033096 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720606 PEPMASS=124.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=NICOTINATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720606 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720606 SCANS=284 50.00766 4.0 50.01865 153.0 50.020641 144.0 50.029629 11.0 50.034618 4.0 50.870861 5.0 50.873878 3.0 50.874889 3.0 51.009899 8.0 51.011921 15.0 51.015949 26.0 51.017971 20.0 51.026039 202.0 51.041161 7.0 51.0452 4.0 51.864391 3.0 52.022079 321.0 52.033279 114.0 52.03532 92.0 52.040409 40.0 52.045502 14.0 52.047539 5.0 52.058739 3.0 52.881889 3.0 52.882919 3.0 53.00309 4.0 53.006168 3.0 53.007198 3.0 53.008228 3.0 53.010281 3.0 53.02776 4.0 53.030842 5.0 53.03907 188.0 53.042149 281.0 53.054489 12.0 53.061691 5.0 53.07608 3.0 55.935619 4.0 55.938789 3.0 55.940899 4.0 66.035988 3.0 67.936523 3.0 68.05175 4.0 68.056412 3.0 77.798767 10.0 77.839859 3.0 78.035507 987.0 78.054222 8.0 78.057968 3.0 78.061707 5.0 78.064201 5.0 78.069191 3.0 78.074181 3.0 78.081673 3.0 78.421333 3.0 78.649002 3.0 79.042587 129.0 79.051376 26.0 79.056396 3.0 79.803719 9.0 79.806236 7.0 79.808762 6.0 79.810028 6.0 79.813797 3.0 80.051079 843.0 80.066238 14.0 80.070023 4.0 80.075081 5.0 80.841141 3.0 80.905891 3.0 94.023499 4.0 94.024857 4.0 94.028976 5.0 94.030342 5.0 94.033081 3.0 94.034447 3.0 96.043663 6.0 96.046417 5.0 96.054733 4.0 106.021278 14.0 106.028549 79.0 106.040176 7.0 122.021179 18.0 122.0243 32.0 122.02742 25.0 122.03054 12.0 122.033653 4.0 122.035217 4.0 123.654579 11.0 123.660858 9.0 123.663986 7.0 123.668701 3.0 123.670273 3.0 123.700104 3.0 123.723663 3.0 123.728363 4.0 123.731506 3.0 123.802177 3.0 124.039467 1327.0 124.058327 14.0 124.063049 5.0 124.514717 3.0 124.620293 3.0 124.665993 3.0 124.945122 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720607 PEPMASS=269.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=INOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=6021 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720607 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720607 SCANS=285 55.018768 26.0 55.019821 26.0 55.021912 51.0 55.025051 20.0 55.02924 46.0 55.03133 56.0 55.033428 71.0 55.03867 26.0 57.031551 10.0 57.03474 41.0 57.03688 36.0 57.039009 41.0 57.04221 10.0 59.05011 10.0 61.027649 10.0 61.032059 10.0 65.01442 10.0 65.015556 10.0 65.016701 10.0 65.018967 10.0 67.028526 36.0 67.029678 36.0 67.03315 36.0 69.03112 10.0 69.035812 36.0 69.03698 36.0 69.03933 26.0 69.041672 10.0 71.009651 10.0 71.010841 10.0 71.013222 15.0 71.014412 15.0 71.017967 31.0 73.026993 15.0 73.030609 26.0 73.033028 15.0 82.034798 15.0 82.037354 41.0 82.039909 87.0 82.042473 102.0 82.048859 20.0 85.029213 15.0 85.031807 20.0 85.03701 10.0 87.045631 10.0 92.022102 15.0 92.024811 36.0 92.028877 26.0 94.04129 128.0 94.052254 15.0 94.057716 10.0 97.02285 10.0 97.028412 10.0 97.033974 10.0 97.035362 10.0 103.042419 10.0 109.696587 10.0 109.699539 10.0 109.828209 10.0 110.022087 10.0 110.023567 10.0 110.035423 278.0 110.039864 235.0 110.047272 21.0 110.050232 15.0 115.035316 10.0 115.039864 15.0 118.665459 10.0 118.677757 10.0 119.024017 46.0 119.034813 305.0 119.037888 259.0 119.048668 16.0 119.054832 15.0 120.014816 31.0 120.019447 51.0 120.022537 15.0 120.024094 15.0 133.042328 15.0 133.045578 15.0 133.048843 36.0 133.055359 20.0 136.618896 36.0 136.622192 31.0 136.630447 20.0 136.637039 10.0 136.638687 10.0 136.703049 11.0 136.711304 10.0 136.83017 11.0 136.899536 12.0 136.975525 12.0 136.985443 12.0 137.04657 4165.0 137.064758 70.0 137.077972 7.0 137.144089 7.0 137.254883 6.0 137.271423 6.0 137.390518 7.0 137.567627 6.0 137.652084 10.0 137.683548 10.0 137.723312 10.0 137.817749 10.0 137.855881 10.0 137.973572 10.0 138.230713 10.0 138.297104 10.0 138.338608 10.0 138.395065 10.0 138.421646 10.0 139.115082 10.0 192.87178 10.0 209.865082 10.0 209.869171 10.0 209.871216 10.0 250.889893 10.0 269.078064 15.0 269.082703 15.0 269.087311 10.0 269.091949 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720608 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=4-AMINOBUTANOATE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)CN INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=119 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720608 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720608 SCANS=286 62.983978 31.0 62.986229 41.0 68.048264 31.0 68.050591 20.0 68.052917 51.0 68.059914 41.0 68.833054 21.0 68.836563 21.0 69.035812 337.0 69.044022 53.0 69.435173 11.0 70.628319 11.0 86.056717 31.0 86.060654 102.0 86.063271 71.0 86.0672 51.0 86.072441 21.0 86.898193 21.0 87.037727 32.0 87.045631 408.0 87.054863 32.0 87.057487 42.0 87.124672 11.0 87.335617 11.0 87.793999 11.0 104.063766 20.0 104.065224 20.0 104.0681 20.0 104.070976 20.0 104.075287 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720609 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=CYTOSINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC(=O)N=C1)N INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=597 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720609 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720609 SCANS=287 50.006672 31.0 50.010658 20.0 50.67271 21.0 50.857769 21.0 50.895031 21.0 51.011921 439.0 51.013939 799.0 51.017971 295.0 51.025021 55.0 51.028049 34.0 51.030071 35.0 51.86235 51.0 51.865398 31.0 51.867439 41.0 51.871498 31.0 51.90913 27.0 51.926418 26.0 51.988491 27.0 52.023102 5057.0 52.033279 238.0 52.03532 45.0 52.039391 45.0 52.041431 27.0 52.044479 20.0 52.30143 20.0 52.332069 20.0 52.5406 20.0 52.673698 20.0 52.756721 20.0 52.761848 20.0 52.824421 20.0 53.0144 61.0 53.018509 61.0 53.021591 41.0 53.023651 41.0 53.030842 20.0 54.037868 20.0 55.935619 61.0 55.937729 41.0 55.939838 71.0 55.941952 31.0 66.023369 92.0 66.02681 41.0 66.827583 51.0 66.831039 23.0 66.866821 23.0 66.870293 23.0 67.03199 2388.0 67.038933 251.0 67.040077 251.0 67.042397 139.0 67.048172 25.0 67.318916 13.0 67.47538 20.0 67.805099 20.0 67.807426 20.0 67.808594 20.0 67.809753 20.0 67.81324 20.0 67.816727 23.0 67.87719 23.0 67.950478 22.0 67.96328 22.0 68.007507 38.0 68.015663 2068.0 68.023811 211.0 68.028473 100.0 68.033119 13.0 68.037781 32.0 68.064568 13.0 68.198563 12.0 68.269691 20.0 68.603683 20.0 68.831879 41.0 68.838913 41.0 68.931458 20.0 68.963112 21.0 68.98304 20.0 69.005318 52.0 69.00766 175.0 69.01001 216.0 69.012352 196.0 69.014702 62.0 69.018219 76.0 69.03933 25.0 69.047539 1921.0 69.06279 36.0 69.066307 26.0 69.085083 12.0 69.150803 13.0 69.30349 20.0 69.437531 20.0 69.508133 20.0 69.641182 20.0 70.028107 20.0 70.030472 20.0 70.032837 20.0 70.179413 21.0 70.688843 21.0 71.020363 52.0 71.025124 219.0 71.027496 218.0 71.032257 94.0 71.03463 41.0 71.0382 11.0 77.018791 20.0 78.010582 20.0 85.038307 41.0 85.043518 20.0 93.749931 20.0 93.75267 20.0 93.804611 33.0 94.031708 12.0 94.04129 1968.0 94.049507 170.0 94.056351 60.0 94.079628 12.0 94.226189 12.0 94.298828 12.0 94.334473 12.0 94.724274 20.0 94.731133 82.0 94.733879 92.0 94.73938 41.0 94.742126 55.0 94.787483 20.0 94.788849 20.0 94.791603 41.0 94.827332 24.0 94.960716 25.0 95.025391 5365.0 95.035019 100.0 95.0364 100.0 95.043282 15.0 95.059792 14.0 95.161667 14.0 95.263603 15.0 95.380753 20.0 95.408333 20.0 95.481422 20.0 95.491074 20.0 95.521423 20.0 95.652542 20.0 95.687057 20.0 95.696716 20.0 95.714684 20.0 95.815521 20.0 95.948219 20.0 95.966202 20.0 95.989708 20.0 96.078247 20.0 96.20974 20.0 96.236053 20.0 96.441116 20.0 98.085281 20.0 98.349701 20.0 98.968048 20.0 111.698662 31.0 111.70314 61.0 111.706123 92.0 111.709106 71.0 111.71508 41.0 111.718063 41.0 111.761337 20.0 111.801643 23.0 111.862839 23.0 111.982323 23.0 111.989777 23.0 112.051041 3564.0 112.07196 13.0 112.215469 13.0 112.261833 13.0 112.39798 20.0 112.486298 20.0 112.490791 61.0 112.495293 41.0 112.499771 31.0 112.502769 31.0 112.50576 51.0 112.510246 20.0 112.556679 20.0 112.576149 20.0 112.588127 20.0 112.627083 20.0 112.637573 31.0 112.670532 20.0 112.740967 41.0 112.770943 20.0 112.821922 20.0 112.839912 20.0 112.914902 20.0 112.938904 20.0 112.99292 20.0 113.024429 20.0 113.09198 20.0 113.119003 20.0 113.138519 31.0 113.177559 20.0 113.212097 20.0 113.266182 20.0 113.499168 20.0 113.64209 20.0 113.952301 20.0 114.192017 20.0 114.385193 20.0 114.416901 20.0 114.70549 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720610 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=PSU-MSMLS NAME=ISOLEUCINE [M+H]+ PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC[C@H](C)[C@@H](C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=6306 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720610 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720610 SCANS=288 53.042149 14.0 53.044209 14.0 55.018768 6.0 55.020859 8.0 55.022961 10.0 55.025051 6.0 55.053329 27.0 55.05542 31.0 55.058571 67.0 55.06485 6.0 55.066952 12.0 55.882839 8.0 55.888111 6.0 55.914501 6.0 55.936668 10.0 55.945122 6.0 56.053921 434.0 56.066608 15.0 56.068722 9.0 56.069778 9.0 56.071899 8.0 56.077179 5.0 56.937771 6.0 56.939899 6.0 57.02515 10.0 57.027279 6.0 57.030479 6.0 57.03688 8.0 57.052872 12.0 57.060329 288.0 57.073132 10.0 57.07526 6.0 57.076328 6.0 57.08913 8.0 58.031601 6.0 58.067089 98.0 58.069241 92.0 58.074619 29.0 58.07785 8.0 58.080002 6.0 58.08215 6.0 59.05228 18.0 59.055531 14.0 62.9291 6.0 62.932461 14.0 62.980621 6.0 62.983978 8.0 62.986229 10.0 62.988461 6.0 67.053963 18.0 67.056267 25.0 67.058578 16.0 67.06089 14.0 67.063202 8.0 68.023811 6.0 68.029633 14.0 68.033119 6.0 68.858818 8.0 68.86116 10.0 68.862328 10.0 68.86467 6.0 69.032303 12.0 69.035812 16.0 69.041672 6.0 69.042847 6.0 69.047539 6.0 69.072166 937.0 69.0886 9.0 69.093292 7.0 69.457527 6.0 69.838051 8.0 70.032837 8.0 70.063553 18.0 70.065918 43.0 70.074188 8.0 70.078918 6.0 71.072708 10.0 71.073898 10.0 71.076279 12.0 71.077469 12.0 71.932152 6.0 71.934547 8.0 72.081886 6.0 72.930519 10.0 72.931717 10.0 72.934143 14.0 72.936546 12.0 72.938957 27.0 72.942574 12.0 73.061981 8.0 73.065613 22.0 73.068024 22.0 73.070427 20.0 73.94062 10.0 77.039864 6.0 85.830322 22.0 85.831627 22.0 85.835564 22.0 85.839478 22.0 85.846024 6.0 86.097328 1858.0 86.114357 5.0 86.510422 6.0 86.619438 6.0 86.65097 6.0 86.725883 6.0 86.728523 6.0 86.781113 6.0 86.844254 6.0 88.01503 8.0 88.493767 6.0 90.901573 6.0 90.979652 6.0 132.093124 20.0 132.101242 94.0 132.104477 86.0 132.109344 35.0 132.117462 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720611 PEPMASS=662.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NAD [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N INCHI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=BAWFJGJZGIEFAR-NNYOXOHSSA-O PUBMED=5893 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720611 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720611 SCANS=289 78.961159 10.0 78.963669 15.0 134.037018 10.0 134.041931 10.0 134.046829 20.0 134.050095 10.0 158.924591 20.0 158.926376 20.0 158.933487 10.0 174.977615 10.0 174.981354 10.0 174.985092 10.0 272.946594 10.0 272.948914 10.0 272.955902 15.0 272.958252 15.0 272.96991 10.0 328.044312 31.0 328.049438 20.0 408.013092 26.0 408.01593 26.0 426.024628 20.0 540.03656 26.0 540.046387 61.0 540.052917 51.0 540.062805 77.0 540.072632 56.0 540.079163 15.0 540.082458 15.0 540.085754 15.0 662.105408 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720612 PEPMASS=145.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUTAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=5961 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720612 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720612 SCANS=290 58.031422 3.0 58.033569 2.0 58.035721 2.0 58.038952 2.0 74.025383 4.0 74.027817 2.0 84.041977 2.0 84.04715 5.0 84.05233 2.0 101.070518 2.0 109.040573 8.0 109.043533 8.0 127.05172 15.0 127.058083 7.0 127.061256 2.0 127.064453 2.0 127.06604 2.0 127.08036 2.0 128.032242 3.0 128.033844 3.0 128.037033 6.0 128.048218 2.0 145.054993 2.0 145.061783 14.0 145.066895 5.0 145.070297 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720613 PEPMASS=108.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HYPOTAURINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CS(=O)O)N INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=107812 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720613 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720613 SCANS=291 63.766369 10.0 63.960411 41.0 63.962669 153.0 63.964931 123.0 63.969452 82.0 63.97171 92.0 63.97509 10.0 63.976219 10.0 63.978481 20.0 63.995419 10.0 64.060944 10.0 64.825912 10.0 65.242599 10.0 67.217506 10.0 71.162773 10.0 155.08078 10.0 627.762146 10.0 888.052429 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720614 PEPMASS=347.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INOSINE 5'-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=8582 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720614 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720614 SCANS=292 62.968472 4.0 62.971828 3.0 62.979671 2.0 64.014618 2.0 65.013603 3.0 65.015877 4.0 65.018158 5.0 65.023849 2.0 66.011139 2.0 78.716721 2.0 78.725487 2.0 78.9599 195.0 78.96743 45.0 78.973701 15.0 78.976212 13.0 78.979973 7.0 78.982483 4.0 78.983742 4.0 78.987503 4.0 78.990013 4.0 78.992523 3.0 78.996277 2.0 78.997543 2.0 79.000053 4.0 79.002563 2.0 79.003807 2.0 79.007584 3.0 79.021393 3.0 79.028923 2.0 79.031433 2.0 79.036453 2.0 92.024544 20.0 92.027237 32.0 92.03537 4.0 92.040787 4.0 92.044853 2.0 92.047562 2.0 92.062447 2.0 96.961739 2.0 96.971474 58.0 96.981201 6.0 96.988159 2.0 96.996498 4.0 133.017441 2.0 135.029327 65.0 135.032608 66.0 135.055573 2.0 138.975204 3.0 138.980209 8.0 138.986862 3.0 150.976837 8.0 150.980301 7.0 150.985504 8.0 150.988968 4.0 150.992447 2.0 162.977631 2.0 192.985611 4.0 192.989532 4.0 192.993454 5.0 193.001312 3.0 210.992752 6.0 210.996841 11.0 211.000946 18.0 211.009155 6.0 211.01326 3.0 345.92981 2.0 347.012451 2.0 347.041382 102.0 347.072937 5.0 347.078186 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720615 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CITRATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N PUBMED=311 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720615 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720615 SCANS=293 57.0345 8.0 57.037701 8.0 57.038761 8.0 57.039829 8.0 57.04303 5.0 57.044102 5.0 58.961071 8.0 58.964329 8.0 67.020897 15.0 67.023209 10.0 67.02552 5.0 85.028458 20.0 85.031059 28.0 85.033661 13.0 85.037567 8.0 87.006828 28.0 87.00946 49.0 87.013412 33.0 87.017357 10.0 87.018677 10.0 87.022629 10.0 102.94693 10.0 102.951233 8.0 111.00856 94.0 111.011543 77.0 111.018967 13.0 111.023438 8.0 111.029388 5.0 112.020821 5.0 129.018143 5.0 131.001266 5.0 146.936478 10.0 162.891129 5.0 173.007431 5.0 173.009293 5.0 173.013 5.0 175.076614 5.0 191.015747 18.0 191.019653 28.0 191.025513 15.0 191.029404 10.0 191.103561 8.0 191.109421 10.0 191.117218 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720616 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THREONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H]([C@@H](C(=O)O)N)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=6288 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720616 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720616 SCANS=294 61.807678 10.0 70.936668 10.0 74.020531 10.0 74.02417 10.0 74.026604 20.0 74.031464 31.0 80.028542 10.0 100.932899 10.0 167.53273 10.0 377.195892 10.0 996.471741 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720617 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PURINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C2C(=NC=N1)N=CN2 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720617 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720617 SCANS=295 50.002972 9.0 50.004959 20.0 50.006962 23.0 50.00996 14.0 50.011951 11.0 50.012951 11.0 50.01495 4.0 50.015949 4.0 64.007843 96.0 64.013489 43.0 64.020271 12.0 64.023659 8.0 64.025917 8.0 64.029297 4.0 64.030434 4.0 64.03495 3.0 64.050774 3.0 64.819099 4.0 65.015877 314.0 65.035233 8.0 65.037514 12.0 65.039787 11.0 65.045479 4.0 65.047752 6.0 65.054588 3.0 65.06028 4.0 65.063698 4.0 65.076233 3.0 65.079643 3.0 65.094437 4.0 66.011139 9.0 66.013443 5.0 66.01458 5.0 66.016876 6.0 67.031303 52.0 67.033607 38.0 67.038231 17.0 67.040543 11.0 67.044006 8.0 67.047493 6.0 68.026672 17.0 68.028999 18.0 68.032494 8.0 68.033661 8.0 68.037163 3.0 77.016296 3.0 90.011017 63.0 90.020393 7.0 90.024406 5.0 91.739014 3.0 92.025887 182.0 92.039429 15.0 92.042137 11.0 92.05162 3.0 92.057037 4.0 92.073303 5.0 117.02272 4.0 118.660973 5.0 118.665588 7.0 118.670197 6.0 118.673279 9.0 118.676353 3.0 118.730186 4.0 119.036507 1071.0 119.056534 19.0 119.06115 12.0 119.065773 5.0 119.068848 6.0 119.07193 3.0 119.076553 8.0 119.081177 5.0 119.11969 3.0 119.250687 3.0 120.038239 4.0 120.045967 4.0 121.376793 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720618 PEPMASS=308.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYLNEURAMINATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=439197 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720618 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720618 SCANS=296 56.050449 20.0 56.052559 20.0 58.032501 20.0 59.012039 41.0 59.015289 41.0 59.01746 41.0 59.018539 41.0 59.02071 20.0 71.049667 41.0 71.058006 20.0 86.747597 22.0 86.78968 22.0 87.00946 1072.0 87.025261 112.0 87.030533 36.0 87.035797 26.0 87.038437 26.0 87.047653 27.0 87.071373 24.0 87.12011 11.0 89.023933 20.0 98.054672 31.0 98.058868 165.0 98.061661 216.0 98.065857 206.0 98.075653 21.0 98.102211 20.0 100.039917 41.0 100.042747 31.0 119.028801 20.0 119.030342 20.0 119.033417 51.0 119.03804 51.0 119.041122 31.0 126.059113 31.0 142.05098 20.0 142.057709 20.0 170.036255 61.0 170.041779 184.0 170.047302 327.0 170.054672 82.0 220.080643 51.0 220.084824 20.0 290.07962 31.0 290.084442 41.0 290.101288 20.0 308.088409 92.0 308.093384 102.0 308.1008 276.0 308.105774 163.0 308.130554 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720619 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=KYNURENINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=161166 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720619 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720619 SCANS=297 66.001961 41.0 66.003113 41.0 72.008438 20.0 72.009644 20.0 72.013229 20.0 92.05027 72.0 92.052979 51.0 92.055687 20.0 92.058403 20.0 92.062447 20.0 92.069229 20.0 116.045837 20.0 116.051918 31.0 118.066566 20.0 118.068108 20.0 128.046616 31.0 128.04982 31.0 128.053009 31.0 131.038437 72.0 131.041672 51.0 131.162903 21.0 143.601501 21.0 144.046768 718.0 144.05864 52.0 144.063721 31.0 144.106079 20.0 146.058182 51.0 146.0616 51.0 146.066711 20.0 172.03949 20.0 190.043365 41.0 190.04921 41.0 190.053101 61.0 190.055038 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720620 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ASPARTATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H](C(=O)O)N)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=83887 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720620 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720620 SCANS=298 63.964931 20.0 64.111794 10.0 71.013977 10.0 88.039642 10.0 88.04097 10.0 88.042297 10.0 88.044937 10.0 88.046272 10.0 110.989227 10.0 115.006416 10.0 132.03096 10.0 132.032578 10.0 132.035828 10.0 153.224564 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720621 PEPMASS=167.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C12=C(NC(=O)N1)NC(=O)NC2=O INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N PUBMED=1175 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720621 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720621 SCANS=299 50.30891 3.0 69.00827 3.0 69.009453 3.0 69.011803 3.0 79.021393 3.0 86.536034 3.0 96.024277 3.0 97.006233 3.0 110.043839 3.0 111.002617 3.0 124.013252 3.0 124.014816 3.0 124.017967 3.0 124.019539 3.0 124.024246 3.0 167.017822 3.0 167.019653 3.0 167.021469 3.0 167.026947 7.0 167.032425 3.0 167.059799 3.0 169.442169 3.0 323.328461 3.0 323.391937 3.0 526.80542 3.0 926.499817 3.0 928.78302 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720622 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CYTIDINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=6175 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720622 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720622 SCANS=300 61.99094 10.0 113.078209 10.0 130.675079 10.0 131.082077 112.0 131.086929 31.0 131.088547 31.0 132.084488 10.0 133.475372 10.0 133.894867 10.0 174.086121 10.0 174.091705 10.0 174.09729 10.0 199.077332 10.0 212.554123 10.0 225.150589 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720623 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CITRULLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=9750 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720623 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720623 SCANS=301 59.025051 10.0 59.028309 10.0 59.06736 10.0 61.98761 10.0 82.806686 10.0 83.065109 10.0 83.06897 10.0 85.16259 10.0 86.210648 10.0 113.075203 21.0 130.670242 31.0 131.072372 31.0 131.078842 237.0 131.083694 498.0 131.090164 115.0 131.095001 32.0 131.099854 11.0 131.111176 21.0 131.116028 20.0 131.133804 20.0 131.282578 10.0 131.473526 10.0 131.583618 10.0 131.902832 10.0 131.988785 10.0 131.993652 10.0 132.08287 10.0 132.136414 10.0 132.271149 10.0 132.332855 10.0 132.371826 10.0 132.430313 10.0 132.983261 10.0 133.066299 10.0 133.480255 10.0 133.726654 10.0 133.762573 10.0 133.827896 10.0 133.96022 10.0 134.550735 10.0 134.568741 10.0 135.009644 10.0 135.503845 10.0 136.102692 10.0 137.724838 10.0 139.056778 10.0 157.054291 10.0 174.087982 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720624 PEPMASS=124.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TAURINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CS(=O)(=O)O)N INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=1123 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720624 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720624 SCANS=302 63.96154 10.0 63.96719 31.0 79.714378 21.0 79.719421 21.0 79.725723 21.0 79.960358 505.0 79.967934 42.0 79.971718 53.0 79.976768 10.0 79.978027 10.0 79.979286 10.0 79.981819 10.0 79.985603 10.0 79.989403 10.0 79.99192 10.0 79.999496 10.0 80.002022 10.0 80.017174 10.0 80.0298 10.0 80.091698 10.0 80.114441 10.0 80.225677 10.0 80.715782 11.0 80.857887 10.0 80.991249 10.0 81.138687 10.0 81.201012 10.0 81.209923 10.0 81.342293 10.0 81.418701 10.0 81.441628 10.0 81.45182 10.0 81.908592 10.0 82.145126 10.0 82.852951 10.0 83.678703 10.0 83.968224 10.0 84.263428 10.0 106.977722 10.0 106.980637 10.0 123.9991 20.0 124.010101 92.0 124.017967 20.0 124.453842 10.0 125.011993 10.0 126.385841 10.0 126.431877 10.0 126.80201 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720625 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="D-GLUCONO-1,5-LACTONE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N PUBMED=7027 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720625 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720625 SCANS=303 57.035568 4.0 59.01638 6.0 59.01963 6.0 59.025051 4.0 69.000061 4.0 71.013977 8.0 71.017548 12.0 75.010071 4.0 75.013733 4.0 78.958649 4.0 78.9599 4.0 78.961159 4.0 78.96241 4.0 89.025269 4.0 99.007584 4.0 99.008987 4.0 99.010391 4.0 99.013199 6.0 129.018143 6.0 129.021347 4.0 129.024551 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720626 PEPMASS=122.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NICOTINATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=938 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720626 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720626 SCANS=304 50.00996 1.0 51.030441 2.0 51.03447 1.0 61.99873 1.0 64.003326 1.0 66.032944 1.0 73.008614 1.0 73.722038 1.0 78.033073 8.0 78.035568 12.0 78.039307 11.0 78.043053 4.0 78.051781 2.0 78.386398 1.0 79.874527 1.0 80.300301 1.0 80.390137 1.0 81.812798 1.0 94.034309 1.0 94.037048 1.0 94.039787 1.0 122.029343 3.0 122.038696 2.0 332.85614 1.0 395.778564 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720627 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INOSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=6021 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720627 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720627 SCANS=305 64.006706 20.0 64.007843 20.0 64.01123 20.0 65.013603 61.0 65.017014 112.0 65.021568 51.0 65.023849 20.0 65.999672 153.0 66.003113 102.0 66.008842 41.0 66.012283 31.0 66.01458 31.0 66.019173 41.0 66.042107 20.0 79.026413 21.0 79.030167 21.0 79.778679 21.0 80.027283 498.0 80.036118 31.0 80.039909 31.0 80.041168 31.0 80.043694 20.0 80.066429 20.0 80.120758 21.0 87.944298 21.0 91.741707 21.0 92.019119 22.0 92.024544 397.0 92.027237 537.0 92.038078 97.0 92.040787 43.0 92.044853 11.0 92.047562 20.0 92.099037 20.0 92.587418 11.0 96.806107 20.0 106.030724 20.0 107.691467 42.0 108.011093 22.0 108.021362 764.0 108.031631 76.0 108.034561 33.0 108.040443 22.0 108.4664 11.0 133.017441 20.0 134.022308 51.0 134.027222 71.0 134.606415 41.0 134.611328 96.0 134.614609 20.0 134.619522 31.0 134.629349 23.0 134.630981 23.0 134.881729 22.0 134.950592 23.0 135.032608 4290.0 135.049011 159.0 135.052292 97.0 135.058853 24.0 135.068695 31.0 135.073624 31.0 135.090027 20.0 135.096588 27.0 135.101517 13.0 135.413467 13.0 135.658356 20.0 135.850815 12.0 136.030228 20.0 137.478088 20.0 137.492981 20.0 137.706604 20.0 137.880615 20.0 137.922058 31.0 138.127716 20.0 149.045441 20.0 149.050613 31.0 149.055786 41.0 177.045349 20.0 221.853912 21.0 266.229248 20.0 266.245361 21.0 266.266113 21.0 267.077606 888.0 267.100677 32.0 267.112213 11.0 267.132965 11.0 267.774811 11.0 268.077545 11.0 268.084473 20.0 268.618683 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720628 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ISOLEUCINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC[C@H](C)[C@@H](C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=6306 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720628 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720628 SCANS=306 61.98761 2.0 61.98983 5.0 61.993172 3.0 130.08992 46.0 130.097977 11.0 130.101196 6.0 130.149506 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720629 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-GLUCOSAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=439174 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720629 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720629 SCANS=307 56.999321 10.0 58.033569 10.0 59.01421 20.0 59.01638 51.0 59.06953 20.0 71.021118 10.0 75.013733 10.0 76.974167 10.0 78.9599 10.0 89.018608 10.0 98.032303 10.0 100.038513 10.0 100.039917 10.0 100.041344 10.0 100.044159 10.0 100.04557 10.0 101.026527 10.0 119.036507 10.0 119.039581 10.0 119.041122 10.0 119.048828 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720630 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUCONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 INCHIAUX=RGHNJXZEOKUKBD-SQOUGZDYSA-N PUBMED=10690 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720630 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720630 SCANS=308 55.025719 4.0 57.000389 6.0 57.00465 6.0 57.037701 10.0 57.040901 4.0 57.04303 4.0 59.01746 41.0 59.01963 12.0 59.021801 16.0 59.023972 6.0 59.026131 4.0 59.027222 4.0 59.030479 4.0 59.03373 4.0 71.015167 14.0 71.017548 12.0 71.019928 6.0 71.025879 4.0 72.997749 8.0 73.03273 4.0 75.006401 14.0 75.010071 53.0 75.012512 67.0 75.016182 37.0 75.018623 22.0 75.022293 10.0 75.024742 4.0 75.025963 4.0 75.029633 4.0 75.040642 6.0 83.017509 6.0 84.02256 4.0 85.024551 4.0 85.028458 6.0 85.031059 10.0 85.033661 6.0 85.034973 6.0 87.008141 8.0 87.01078 12.0 87.013412 6.0 87.014732 6.0 89.023933 6.0 99.007584 4.0 99.010391 10.0 99.011803 10.0 99.018822 6.0 101.030777 6.0 129.019745 27.0 129.024551 33.0 159.031387 4.0 159.038513 6.0 177.039719 4.0 177.045349 4.0 177.047226 4.0 195.048386 41.0 195.054306 78.0 195.062195 31.0 195.070068 6.0 195.075989 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720631 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SUCCINATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N PUBMED=1110 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720631 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720631 SCANS=309 55.07756 5.0 72.805038 5.0 73.03167 36.0 73.036499 5.0 73.03891 10.0 73.077522 5.0 73.506569 5.0 74.117851 5.0 74.552368 5.0 83.935783 5.0 99.008499 5.0 99.009903 5.0 99.011307 5.0 99.925072 20.0 99.929314 20.0 99.936363 5.0 99.942009 5.0 116.930138 5.0 117.021751 5.0 117.088951 5.0 117.927567 5.0 123.009552 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720632 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PHENYLALANINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)N INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=6140 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720632 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720632 SCANS=310 59.969582 10.0 66.005707 10.0 72.008614 31.0 72.012199 51.0 72.014603 20.0 72.024178 10.0 72.036163 10.0 72.295197 10.0 73.094421 10.0 77.036171 10.0 77.039886 10.0 77.04113 10.0 77.06839 10.0 91.054443 10.0 91.058487 20.0 91.790092 10.0 102.76165 10.0 103.048073 10.0 103.055229 82.0 103.060959 41.0 103.063828 10.0 103.066704 20.0 103.070992 20.0 104.412529 10.0 104.660797 10.0 105.536377 10.0 106.201653 10.0 109.04425 10.0 111.564743 10.0 118.070183 10.0 118.074783 10.0 147.035629 31.0 147.039047 41.0 147.04248 102.0 147.045898 123.0 147.05275 41.0 149.191803 10.0 150.891632 10.0 164.063873 31.0 164.06749 31.0 164.072906 61.0 164.074722 61.0 169.046646 10.0 170.520065 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720633 PEPMASS=111.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URACIL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CNC(=O)NC1=O INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N PUBMED=1174 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720633 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720633 SCANS=311 50.007568 2.0 53.407822 1.0 59.968491 1.0 59.976139 1.0 62.011341 1.0 62.971069 1.0 65.017326 2.0 65.998833 1.0 66.547012 1.0 67.028107 1.0 67.030418 1.0 67.03389 1.0 68.012962 1.0 68.016449 1.0 68.018784 1.0 75.96196 1.0 75.977951 1.0 76.972992 2.0 78.954903 2.0 78.958656 2.0 78.959923 2.0 78.966187 2.0 79.955292 3.0 79.962868 2.0 81.417374 1.0 83.013573 1.0 83.03672 1.0 95.953339 1.0 110.914078 1.0 110.972069 1.0 110.975037 1.0 111.015198 5.0 111.019661 13.0 111.022636 11.0 111.0271 6.0 111.040489 1.0 111.043457 1.0 111.067268 1.0 111.068764 1.0 111.073219 1.0 111.627373 1.0 112.846283 1.0 112.909279 1.0 114.47625 1.0 114.911667 1.0 116.224419 1.0 248.346527 1.0 329.162506 1.0 469.993042 1.0 726.28894 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720634 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MALATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N PUBMED=222656 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720634 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720634 SCANS=312 59.013569 10.0 59.014648 10.0 59.016819 12.0 59.02116 8.0 59.02224 8.0 59.028751 4.0 70.797821 4.0 70.801376 6.0 71.007027 4.0 71.015358 385.0 71.02607 33.0 71.02964 12.0 71.033203 10.0 71.039146 4.0 71.045097 4.0 71.051064 8.0 71.053436 6.0 71.058197 4.0 72.993073 86.0 72.996689 61.0 72.9991 37.0 73.001511 22.0 73.005127 6.0 73.007553 6.0 73.008751 6.0 73.018402 6.0 73.03167 4.0 87.007973 6.0 87.010597 8.0 87.013229 4.0 87.015862 4.0 89.019707 4.0 89.023697 18.0 89.02903 14.0 114.659088 6.0 114.993408 4.0 115.002487 242.0 115.013077 35.0 115.017632 14.0 116.0084 4.0 132.601166 4.0 133.014404 112.0 133.022537 33.0 133.033936 6.0 133.048599 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720635 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ASPARTATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=5960 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720635 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720635 SCANS=313 71.011803 31.0 71.012978 31.0 71.015358 71.0 71.017738 51.0 72.008614 20.0 72.012199 20.0 88.039436 184.0 88.042084 255.0 88.051361 51.0 114.020554 31.0 115.002487 71.0 115.004013 71.0 115.007027 51.0 115.010063 41.0 132.021454 20.0 132.027939 133.0 132.032806 102.0 132.039307 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720636 PEPMASS=306.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2'-DEOXYCYTIDINE 5-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=13945 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720636 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720636 SCANS=314 62.964352 31.0 62.96883 51.0 67.029266 20.0 67.031578 71.0 67.037354 41.0 78.719254 32.0 78.736778 22.0 78.764343 23.0 78.86586 23.0 78.961166 2290.0 78.981239 46.0 78.990021 13.0 79.002571 33.0 79.087921 20.0 80.75634 20.0 80.965813 20.0 82.47551 20.0 83.96035 20.0 93.052254 21.0 96.672394 21.0 96.695976 21.0 96.9627 42.0 96.96965 410.0 96.980766 21.0 96.984947 32.0 96.997459 21.0 99.066101 11.0 101.013222 11.0 110.03566 133.0 110.03862 143.0 110.041588 82.0 150.98703 20.0 150.992233 20.0 176.990021 71.0 176.995651 82.0 176.99942 92.0 194.995789 61.0 195.005646 265.0 195.009598 204.0 195.017471 41.0 245.031708 20.0 245.03833 20.0 263.033752 20.0 263.03833 20.0 263.042938 31.0 263.047516 72.0 263.054382 31.0 305.078033 21.0 305.082977 41.0 306.030579 52.0 306.040466 261.0 306.04538 479.0 306.050323 732.0 306.057739 271.0 306.099731 11.0 307.02417 11.0 308.961578 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720637 PEPMASS=135.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HYPOXANTHINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1)C(=O)N=CN2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=790 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720637 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720637 SCANS=315 64.012703 7.0 65.013924 10.0 65.01506 10.0 65.019623 17.0 65.021889 10.0 65.025307 7.0 66.011436 14.0 66.013733 20.0 66.016029 7.0 66.017174 7.0 66.018318 7.0 92.021523 14.0 92.025581 27.0 92.030998 27.0 92.035057 10.0 93.011398 7.0 133.016022 10.0 135.029495 17.0 135.034409 17.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720638 PEPMASS=130.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CREATINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=586 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720638 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720638 SCANS=316 55.40073 3.0 61.989109 3.0 87.885849 3.0 88.036789 3.0 88.040756 20.0 88.044739 10.0 88.052689 3.0 88.109657 3.0 88.726921 3.0 89.409073 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720639 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXY-1-PHENYLALANINE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=6047 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720639 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720639 SCANS=317 72.011002 15.0 72.013397 10.0 79.061546 10.0 93.041351 10.0 108.019173 15.0 108.022102 10.0 108.023567 10.0 109.023613 10.0 109.02803 31.0 109.030983 10.0 109.032463 10.0 122.032921 10.0 122.036041 31.0 122.039146 15.0 122.042267 20.0 123.040871 10.0 123.047127 15.0 134.03067 10.0 134.033951 15.0 134.038849 26.0 134.042114 15.0 135.034409 10.0 135.04097 51.0 135.045898 92.0 135.049179 46.0 135.05246 41.0 179.033646 20.0 179.037415 26.0 196.055832 20.0 196.059784 31.0 196.06572 41.0 196.071655 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720640 PEPMASS=282.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GUANOSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=6802 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720640 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720640 SCANS=318 66.001106 31.0 66.002274 31.0 66.008003 31.0 66.012589 51.0 66.017174 31.0 80.026001 31.0 80.02726 31.0 80.031052 31.0 107.036903 51.0 108.011833 31.0 108.0177 71.0 108.022102 133.0 108.02504 41.0 133.004639 31.0 133.012772 255.0 133.016022 194.0 133.019287 163.0 133.02742 41.0 133.035568 20.0 134.731094 21.0 139.205048 21.0 150.043121 411.0 150.055222 52.0 150.153809 11.0 282.067322 31.0 282.074432 61.0 282.079193 61.0 282.086304 102.0 282.091034 71.0 282.095764 31.0 282.105255 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720641 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=(R)-MALATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H](C(=O)O)O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=BJEPYKJPYRNKOW-UWTATZPHSA-N PUBMED=92824 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720641 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720641 SCANS=319 59.013569 10.0 59.014648 10.0 59.016819 12.0 59.02116 8.0 59.02224 8.0 59.028751 4.0 70.797821 4.0 70.801376 6.0 71.007027 4.0 71.015358 385.0 71.02607 33.0 71.02964 12.0 71.033203 10.0 71.039146 4.0 71.045097 4.0 71.051064 8.0 71.053436 6.0 71.058197 4.0 72.993073 86.0 72.996689 61.0 72.9991 37.0 73.001511 22.0 73.005127 6.0 73.007553 6.0 73.008751 6.0 73.018402 6.0 73.03167 4.0 87.007973 6.0 87.010597 8.0 87.013229 4.0 87.015862 4.0 89.019707 4.0 89.023697 18.0 89.02903 14.0 114.659088 6.0 114.993408 4.0 115.002487 242.0 115.013077 35.0 115.017632 14.0 116.0084 4.0 132.601166 4.0 133.014404 112.0 133.022537 33.0 133.033936 6.0 133.048599 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720642 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=LYSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=5962 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720642 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720642 SCANS=320 55.022049 5.0 55.92313 5.0 84.081993 5.0 97.082291 5.0 97.083679 5.0 98.934067 5.0 101.939003 5.0 127.095032 5.0 128.062912 5.0 130.032242 5.0 143.895966 5.0 144.660736 5.0 144.898544 5.0 145.090622 26.0 145.094025 41.0 145.099136 107.0 145.102524 66.0 145.111038 20.0 145.114441 5.0 145.121231 5.0 145.151855 5.0 146.502029 5.0 146.693466 5.0 146.715698 5.0 147.145203 5.0 147.311356 5.0 147.355911 5.0 148.067947 5.0 148.227753 5.0 149.994705 5.0 258.127441 5.0 604.681824 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720643 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TYROSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=6057 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720643 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720643 SCANS=321 72.009804 25.0 72.012199 29.0 72.016991 6.0 72.020576 6.0 93.033188 25.0 93.035912 25.0 93.03727 25.0 93.041351 6.0 93.044083 4.0 106.044594 4.0 106.046043 4.0 107.050049 4.0 107.051514 4.0 119.050888 63.0 119.055496 57.0 119.06321 10.0 119.070908 4.0 136.079773 6.0 163.027588 6.0 163.042007 104.0 163.054626 10.0 163.058228 6.0 165.757095 4.0 179.500504 4.0 180.051315 4.0 180.068375 123.0 180.085419 14.0 180.13089 4.0 181.84967 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720644 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ASPARAGINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)C(=O)N INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=6267 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720644 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720644 SCANS=322 58.030811 20.0 58.03941 20.0 70.03019 20.0 70.032547 31.0 70.036102 20.0 70.037277 20.0 72.007408 20.0 72.009804 31.0 72.016991 31.0 95.02906 31.0 96.01281 20.0 113.033821 51.0 113.038322 31.0 113.044327 20.0 114.014519 20.0 114.01754 31.0 114.022057 61.0 114.02507 31.0 131.046783 61.0 131.050003 20.0 131.056473 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720645 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=VALINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=6287 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720645 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720645 SCANS=323 57.482571 3.0 99.926483 7.0 116.066193 7.0 116.069229 7.0 116.073792 10.0 116.076843 14.0 116.927094 3.0 117.166878 3.0 119.955231 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720646 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HOMOSERINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CO)[C@@H](C(=O)O)N INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=12647 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720646 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720646 SCANS=324 52.021061 10.0 55.022049 10.0 55.023102 10.0 55.024151 10.0 72.051743 10.0 99.005692 10.0 99.008499 10.0 99.012718 10.0 100.928108 10.0 118.051773 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720647 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PYRIDOXINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)CO)CO INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=1054 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720647 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720647 SCANS=325 51.028 2.0 79.021393 2.0 79.022652 2.0 79.027672 2.0 79.028923 2.0 92.051323 2.0 92.054024 2.0 94.029846 2.0 107.033981 2.0 107.035454 2.0 107.038361 4.0 107.041283 5.0 108.039711 2.0 108.044113 8.0 108.04705 8.0 108.05439 3.0 120.044922 4.0 120.051109 2.0 121.046204 2.0 121.053963 7.0 121.057083 3.0 121.058617 3.0 121.063293 3.0 122.053192 3.0 122.057877 11.0 122.060989 13.0 122.06411 13.0 122.06723 10.0 122.070351 3.0 135.029495 3.0 135.034409 2.0 136.041901 3.0 138.056488 9.0 138.059799 4.0 138.064774 4.0 150.050034 6.0 150.056946 18.0 150.06041 13.0 150.063858 6.0 150.067322 2.0 166.044403 3.0 166.04985 5.0 166.057129 2.0 168.058762 2.0 168.064255 3.0 168.067917 3.0 168.069748 3.0 168.07341 2.0 168.082565 2.0 1071.526611 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720648 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TARTARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[C@@H]([C@H](C(=O)O)O)(C(=O)O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 INCHIAUX=FEWJPZIEWOKRBE-JCYAYHJZSA-N PUBMED=444305 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720648 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720648 SCANS=326 57.001942 10.0 57.002998 10.0 59.013569 10.0 59.015732 15.0 59.016819 15.0 59.01899 15.0 59.026581 10.0 72.994278 46.0 72.9991 26.0 73.001511 41.0 73.028053 10.0 75.012619 10.0 87.009277 26.0 87.014549 15.0 149.005646 15.0 149.010803 31.0 149.014252 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720649 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FOLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=6037 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720649 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720649 SCANS=327 66.012589 6.0 92.049957 2.0 92.052673 3.0 92.054024 3.0 92.056732 6.0 119.0401 2.0 128.035751 4.0 128.038956 4.0 132.036057 4.0 132.044159 18.0 132.047409 21.0 132.050659 9.0 132.055527 5.0 132.058762 2.0 133.051849 3.0 135.05246 3.0 135.05574 2.0 135.059021 2.0 135.062302 2.0 136.035309 2.0 136.040253 2.0 136.043549 2.0 145.928467 2.0 146.046158 3.0 155.066406 2.0 162.03772 2.0 162.041306 3.0 174.040634 3.0 174.044357 3.0 174.049942 3.0 175.053375 22.0 175.057114 11.0 175.062729 4.0 175.092606 2.0 176.059708 2.0 176.061584 2.0 177.097092 2.0 177.098969 2.0 177.102722 3.0 177.108368 5.0 203.083542 3.0 203.087555 3.0 221.085022 2.0 221.09761 3.0 221.101822 3.0 249.090149 2.0 264.081146 2.0 265.080017 2.0 265.093811 3.0 267.088074 2.0 267.09729 2.0 267.101898 7.0 292.103577 2.0 293.071899 4.0 293.076721 5.0 293.081573 8.0 293.088806 5.0 309.147705 2.0 309.150208 2.0 310.114044 2.0 310.116516 2.0 311.074371 4.0 311.079376 8.0 311.086823 17.0 311.094299 18.0 311.101776 11.0 311.111725 4.0 334.147491 2.0 334.152649 2.0 335.131409 2.0 353.131805 2.0 353.137115 4.0 353.147705 2.0 353.15567 3.0 378.130066 6.0 378.138306 7.0 378.146545 2.0 378.149292 2.0 396.122284 2.0 396.125092 2.0 396.133514 9.0 396.13913 15.0 396.144775 21.0 396.153198 11.0 396.164429 2.0 396.172852 2.0 397.128815 2.0 422.117737 4.0 422.123535 5.0 422.129333 2.0 440.114288 13.0 440.126129 27.0 440.13501 40.0 440.13797 40.0 440.14093 40.0 440.146851 30.0 440.164612 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720650 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ISOCITRIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720650 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720650 SCANS=328 57.038181 20.0 57.039249 20.0 57.04351 31.0 67.01886 51.0 67.021172 20.0 67.023483 31.0 67.024643 31.0 67.030418 20.0 72.993073 92.0 72.996689 61.0 73.001511 41.0 73.034088 112.0 73.03891 41.0 73.043739 20.0 83.012283 20.0 85.029617 112.0 85.036133 41.0 99.008499 31.0 99.012718 20.0 101.024567 20.0 111.001808 31.0 111.004784 82.0 111.010727 194.0 111.019661 20.0 117.017174 20.0 117.020233 31.0 117.021751 31.0 117.024803 31.0 129.015228 31.0 129.021652 31.0 154.997849 41.0 155.001373 20.0 173.006683 31.0 173.010391 71.0 173.014114 41.0 173.015961 41.0 191.014526 41.0 191.024277 92.0 191.108185 20.0 191.115997 20.0 191.11795 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720651 PEPMASS=116.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GUANIDINOACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(=O)O)N=C(N)N INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=763 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720651 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720651 SCANS=329 55.031479 10.0 55.03252 10.0 55.034618 20.0 55.036709 20.0 74.026733 112.0 74.031593 31.0 74.044937 20.0 74.064377 10.0 74.121498 10.0 74.929497 10.0 75.562607 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720652 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CREATININE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1CC(=O)N=C1N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=588 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720652 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720652 SCANS=330 68.976837 10.0 78.959923 10.0 78.961166 10.0 78.964943 10.0 80.256012 10.0 112.048393 20.0 112.055847 10.0 112.064819 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720653 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-TRYPTOPHAN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=439917 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720653 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720653 SCANS=331 54.03693 2.0 57.861019 2.0 58.030811 41.0 58.034031 41.0 58.040489 11.0 58.04372 4.0 58.04694 3.0 58.050171 2.0 58.05555 2.0 58.062 2.0 58.064152 3.0 70.026649 2.0 70.03019 4.0 70.032547 4.0 70.033737 4.0 70.036102 3.0 70.03846 2.0 72.007408 2.0 72.009804 3.0 72.014603 4.0 72.019386 2.0 72.042152 5.0 72.046944 17.0 72.048141 17.0 72.055344 4.0 72.057732 4.0 72.060127 5.0 73.804619 2.0 74.026733 117.0 74.032799 45.0 74.036453 13.0 74.040077 7.0 74.043732 4.0 74.047379 3.0 74.053452 2.0 74.061951 2.0 74.071671 2.0 74.114197 2.0 74.279579 2.0 75.334534 2.0 75.633797 2.0 78.958656 2.0 78.963676 2.0 84.044456 2.0 98.016472 2.0 98.024857 35.0 98.027657 29.0 98.034653 5.0 98.036041 5.0 98.038834 2.0 98.045822 2.0 98.048622 2.0 116.028168 6.0 116.034264 29.0 116.037292 30.0 116.049461 90.0 116.052513 86.0 116.06163 14.0 116.064667 3.0 116.067711 2.0 116.070763 2.0 116.073792 4.0 116.081398 3.0 118.366417 2.0 128.054932 3.0 129.056931 4.0 129.060135 6.0 129.063339 2.0 129.064941 2.0 130.061218 8.0 130.066055 28.0 130.070877 14.0 130.074097 5.0 130.075714 5.0 142.052673 3.0 142.057724 7.0 142.06781 43.0 142.071182 22.0 142.07959 5.0 142.081268 5.0 156.080643 3.0 156.084167 5.0 156.085922 5.0 157.084015 2.0 158.05867 2.0 158.065765 2.0 159.079056 2.0 159.082626 2.0 159.093307 22.0 159.096863 16.0 159.112885 2.0 166.064407 2.0 166.073502 2.0 167.061005 4.0 167.066483 3.0 167.073792 3.0 167.079254 3.0 168.067917 2.0 168.069748 2.0 168.075241 3.0 181.073792 2.0 181.075684 2.0 181.079483 2.0 181.092789 2.0 183.087296 5.0 183.09111 4.0 183.094925 9.0 183.100662 4.0 183.108307 2.0 186.04657 2.0 186.048492 2.0 186.052353 4.0 186.056198 8.0 186.060059 6.0 186.065826 2.0 201.090729 3.0 201.094742 7.0 201.104752 19.0 201.110748 13.0 201.11676 5.0 202.45433 2.0 202.460358 2.0 203.083542 203.0 203.11171 2.0 204.080597 2.0 204.082611 2.0 204.088669 3.0 204.417526 2.0 204.740601 2.0 208.01384 2.0 245.067062 2.0 245.093582 141.0 245.109055 16.0 246.089142 3.0 246.095779 3.0 247.77066 2.0 364.747162 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720654 PEPMASS=173.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ACONITATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N PUBMED=444212 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720654 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720654 SCANS=332 67.025787 10.0 67.028107 10.0 75.01384 10.0 75.017509 10.0 85.034828 10.0 111.009247 31.0 111.015198 10.0 136.950668 10.0 145.046417 10.0 155.004883 10.0 155.068161 10.0 172.980682 10.0 172.997391 10.0 173.010391 10.0 173.012253 10.0 173.014114 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720655 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-MANNOSAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=439281 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720655 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720655 SCANS=333 58.032959 10.0 58.03941 10.0 59.012482 15.0 59.014648 20.0 59.016819 26.0 59.01899 20.0 59.02224 26.0 78.957413 10.0 100.038002 10.0 100.039413 10.0 100.040817 10.0 101.025993 10.0 119.032402 15.0 119.038559 26.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720656 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-GLUCOSE-6-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720656 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720656 SCANS=334 62.964352 31.0 78.716743 22.0 78.961166 1130.0 78.969948 144.0 78.974968 45.0 78.977478 33.0 78.981239 23.0 78.983749 20.0 78.98877 24.0 78.99379 24.0 79.375679 11.0 80.535751 21.0 80.92897 20.0 83.975883 21.0 86.813179 21.0 86.843437 21.0 96.964088 53.0 96.971039 380.0 96.975212 222.0 96.980766 42.0 96.990501 11.0 96.996063 20.0 97.562767 11.0 138.976944 31.0 138.98027 51.0 138.983612 20.0 138.985275 20.0 168.991592 31.0 168.995255 20.0 168.997086 20.0 198.998215 31.0 199.002197 31.0 199.008163 20.0 199.012146 20.0 259.017303 31.0 259.021851 51.0 259.024109 51.0 259.030914 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720657 PEPMASS=189.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="LL-2,6-DIAMINOHEPTANEDIOATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=439283 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720657 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720657 SCANS=335 67.057007 31.0 67.059319 41.0 72.011002 102.0 72.014603 123.0 72.018188 51.0 72.021782 41.0 74.026733 102.0 74.031593 51.0 74.034012 20.0 80.053787 20.0 82.063202 20.0 82.068314 31.0 84.050926 20.0 85.042641 20.0 109.079628 31.0 109.081108 31.0 110.063797 20.0 110.066757 31.0 111.039001 51.0 111.041977 31.0 111.044952 184.0 111.049423 153.0 111.053879 71.0 126.049957 20.0 126.057892 71.0 126.062637 51.0 127.08548 51.0 127.090263 82.0 127.095032 20.0 127.0998 21.0 128.069305 235.0 128.072495 298.0 128.082092 93.0 143.084259 20.0 145.094025 51.0 145.095734 51.0 145.099136 61.0 145.102524 51.0 170.549561 20.0 171.071701 61.0 171.073547 61.0 171.079086 214.0 171.095703 31.0 172.059128 31.0 172.062836 51.0 188.488449 21.0 188.496201 21.0 188.50589 21.0 188.517517 21.0 189.043167 21.0 189.066467 21.0 189.070343 21.0 189.072281 21.0 189.087814 664.0 189.09169 715.0 189.103348 94.0 189.107224 32.0 189.128586 11.0 189.330551 11.0 189.349976 11.0 190.088867 11.0 191.045746 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720658 PEPMASS=160.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=AMINOADIPATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CC(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=92136 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720658 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720658 SCANS=336 59.02441 10.0 83.933189 10.0 98.059807 10.0 99.04924 10.0 116.067711 10.0 116.070763 10.0 116.072273 10.0 116.075317 10.0 116.076843 10.0 116.081398 10.0 131.035461 10.0 131.041931 10.0 132.044159 10.0 142.045944 10.0 142.052673 20.0 142.059402 10.0 142.061081 10.0 142.991409 10.0 159.906311 10.0 160.043793 10.0 160.045578 10.0 160.050934 10.0 160.054504 10.0 160.067017 31.0 160.074158 10.0 160.077728 10.0 160.875336 10.0 160.891449 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720659 PEPMASS=226.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DEOXYCYTIDINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=13711 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720659 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720659 SCANS=337 50.002579 2.0 50.003578 2.0 50.006569 4.0 50.008572 5.0 50.010571 3.0 50.01556 2.0 50.022541 2.0 65.013924 5.0 65.016197 5.0 65.019623 5.0 65.023033 2.0 65.025307 2.0 66.03553 27.0 66.037827 22.0 66.038971 22.0 66.043556 8.0 66.045853 3.0 66.046997 3.0 66.049294 3.0 66.057327 2.0 67.029266 3.0 67.035042 3.0 86.977676 2.0 93.045441 45.0 93.049522 54.0 93.056343 11.0 93.059059 4.0 93.063141 3.0 93.069946 3.0 93.076759 2.0 93.082207 2.0 94.032593 2.0 94.053123 2.0 135.049179 3.0 135.05246 4.0 135.05574 6.0 135.059021 7.0 135.062302 4.0 135.06723 2.0 136.046829 2.0 136.051773 2.0 162.053894 3.0 183.077744 3.0 226.075058 2.0 226.081436 6.0 226.085678 10.0 226.08992 6.0 226.094162 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720660 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NORADRENALINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1[C@H](CN)O)O)O INCHI=InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 INCHIAUX=SFLSHLFXELFNJZ-QMMMGPOBSA-N PUBMED=439260 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720660 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720660 SCANS=338 67.023483 10.0 81.034409 10.0 93.034554 10.0 95.048332 10.0 95.053833 10.0 104.052223 10.0 108.020638 10.0 122.040718 10.0 123.037727 10.0 123.042427 41.0 123.04557 31.0 123.051826 10.0 123.054962 10.0 123.60054 10.0 132.021454 10.0 133.029053 10.0 137.029984 10.0 148.0336 10.0 149.005646 10.0 149.050446 10.0 150.048309 10.0 150.051758 10.0 150.055222 20.0 150.05867 20.0 150.062134 10.0 168.062424 20.0 168.066086 10.0 168.071579 10.0 168.07341 10.0 168.077072 10.0 168.084396 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720661 PEPMASS=258.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-GLUCOSAMINE 6-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-UKFBFLRUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720661 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720661 SCANS=339 62.965469 21.0 62.96883 20.0 78.719254 21.0 78.733017 21.0 78.827003 21.0 78.961166 737.0 78.969948 120.0 78.976219 22.0 78.985008 20.0 79.072853 11.0 79.128098 11.0 79.965393 20.0 82.823311 21.0 84.221863 21.0 96.766792 21.0 96.965477 158.0 96.96965 285.0 96.972427 284.0 96.975212 210.0 96.977989 105.0 96.982162 11.0 96.986343 21.0 96.989113 41.0 97.798561 11.0 138.981949 41.0 168.991592 20.0 198.998215 41.0 199.000198 41.0 199.004181 51.0 240.017014 20.0 240.025757 31.0 240.030136 31.0 240.034515 31.0 240.036697 31.0 240.043259 31.0 258.016296 20.0 258.029907 41.0 258.038971 143.0 258.057129 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720662 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TARTARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[C@H]([C@@H](C(=O)O)O)(C(=O)O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIAUX=FEWJPZIEWOKRBE-LWMBPPNESA-N PUBMED=439655 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720662 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720662 SCANS=340 51.34515 10.0 56.997669 10.0 56.999809 10.0 57.008331 10.0 59.012482 20.0 59.013569 20.0 59.015732 51.0 59.02224 31.0 59.026581 10.0 59.806801 10.0 60.217999 10.0 62.12923 10.0 72.78215 10.0 72.991867 20.0 72.994278 92.0 72.9991 51.0 73.001511 41.0 73.005127 20.0 73.00634 20.0 73.008751 20.0 74.007294 20.0 74.430527 10.0 74.663338 10.0 75.007721 10.0 75.01017 10.0 75.012619 10.0 75.01384 10.0 75.01506 10.0 75.017509 10.0 87.009277 31.0 87.010597 31.0 87.013229 51.0 87.022453 10.0 87.046158 10.0 89.171623 10.0 89.533249 10.0 90.14743 10.0 103.007942 10.0 103.922653 10.0 105.017822 10.0 105.035187 10.0 130.999908 20.0 149.003922 41.0 149.005646 41.0 149.00737 41.0 149.012527 71.0 149.015976 31.0 149.024597 20.0 151.299438 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720663 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-DEHYDROSHIKIMATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O INCHI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 INCHIAUX=SLWWJZMPHJJOPH-PHDIDXHHSA-N PUBMED=439774 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720663 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720663 SCANS=341 53.03706 20.0 53.04837 20.0 65.045799 20.0 69.042519 20.0 81.031868 20.0 81.035683 31.0 81.036949 31.0 81.038223 31.0 81.040756 20.0 86.006126 20.0 91.018082 20.0 91.022118 20.0 108.019173 61.0 108.022102 51.0 108.026497 71.0 109.02951 143.0 109.030983 143.0 109.0354 82.0 127.036148 71.0 127.040916 71.0 127.047287 20.0 127.048882 20.0 127.052063 20.0 171.025543 31.0 171.032928 31.0 171.040314 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720664 PEPMASS=179.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THEOPHYLLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=2153 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720664 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720664 SCANS=342 50.006569 20.0 50.010571 20.0 55.03252 102.0 55.03566 102.0 55.037762 20.0 64.007057 20.0 64.009323 31.0 64.013832 31.0 64.018349 20.0 65.01506 102.0 65.017326 71.0 65.019623 61.0 65.021889 71.0 65.80056 20.0 65.855553 21.0 65.864708 21.0 65.947227 21.0 66.001106 909.0 66.005707 398.0 66.008003 123.0 66.016029 77.0 66.022911 20.0 66.025208 20.0 66.046997 25.0 66.83062 20.0 67.028107 82.0 67.030418 133.0 67.03273 102.0 67.036201 102.0 67.038513 41.0 67.040817 31.0 67.041977 31.0 67.052383 20.0 68.016449 20.0 70.90239 20.0 71.265411 21.0 78.778122 21.0 78.789413 21.0 78.957413 21.0 79.017632 727.0 79.020142 726.0 79.023903 387.0 79.030182 55.0 79.033943 22.0 79.037712 22.0 79.544296 11.0 80.028526 20.0 80.033577 20.0 80.771568 20.0 92.022873 133.0 92.025581 184.0 92.026939 184.0 92.02829 184.0 92.035057 61.0 93.034554 20.0 93.522659 21.0 93.759003 21.0 93.761726 21.0 93.91626 21.0 94.042168 712.0 94.05175 87.0 94.061333 11.0 94.064072 20.0 94.068176 11.0 95.019432 20.0 95.024933 20.0 106.032959 21.0 106.673538 21.0 106.682289 21.0 106.726044 21.0 107.010612 373.0 107.013527 490.0 107.035454 21.0 107.044197 21.0 107.314583 11.0 108.019173 61.0 108.023567 82.0 108.027977 20.0 109.023613 41.0 109.02803 51.0 109.030983 61.0 109.033928 20.0 109.038353 31.0 120.012444 20.0 120.015533 31.0 120.020172 82.0 120.024818 51.0 120.029457 20.0 121.026009 31.0 121.029114 61.0 121.03067 61.0 121.033783 20.0 121.039993 20.0 121.652687 21.0 121.662041 31.0 121.672943 22.0 121.9534 22.0 122.037598 1548.0 122.043839 438.0 122.053192 23.0 122.057877 22.0 122.598106 12.0 123.039307 20.0 123.161484 20.0 124.197662 20.0 124.693741 20.0 133.012772 20.0 134.580383 20.0 134.711441 21.0 134.98848 21.0 134.998322 41.0 135.00325 135.0 135.009811 430.0 135.014725 290.0 135.018005 185.0 135.021286 217.0 135.031128 662.0 135.049179 11.0 135.05246 11.0 135.05574 11.0 135.615768 31.0 136.005676 20.0 136.023788 20.0 136.040253 153.0 136.043549 102.0 136.046829 71.0 136.050125 20.0 144.594513 20.0 163.514633 43.0 163.521851 22.0 163.523651 22.0 163.527267 31.0 163.532684 20.0 163.610321 22.0 163.613922 22.0 163.724106 22.0 163.9319 22.0 163.94635 22.0 164.036743 3702.0 164.054825 35.0 164.065674 23.0 164.076523 22.0 164.127167 12.0 164.279114 12.0 164.438385 20.0 164.735413 20.0 165.036331 61.0 165.041763 31.0 165.047211 31.0 165.25766 20.0 165.333893 20.0 165.620819 20.0 165.728027 20.0 166.341049 20.0 166.481277 20.0 166.698105 20.0 178.49382 41.0 178.497589 61.0 178.507019 43.0 178.784393 22.0 178.908997 22.0 178.958084 22.0 178.992081 22.0 178.999634 22.0 179.027969 22.0 179.058197 4298.0 179.105423 12.0 179.126205 28.0 179.269836 12.0 179.337891 22.0 179.388931 12.0 179.460785 12.0 179.468353 12.0 179.797577 22.0 180.053223 20.0 180.057007 41.0 180.062683 20.0 180.070267 20.0 180.481583 20.0 180.62764 20.0 180.779465 20.0 181.491959 31.0 181.8078 20.0 182.009628 20.0 182.465103 31.0 182.549011 20.0 182.560455 20.0 182.70163 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720665 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=LEUCINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)CC(C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=857 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720665 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720665 SCANS=343 61.992439 4.0 61.996891 2.0 66.05159 2.0 71.017738 2.0 130.086975 64.0 130.090195 44.0 130.099854 6.0 130.103073 4.0 131.216522 2.0 131.674561 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720666 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TRYPTOPHAN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=9060 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720666 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720666 SCANS=344 72.008614 4.0 72.011002 6.0 72.012199 6.0 72.016991 6.0 74.023079 29.0 74.025513 51.0 74.027939 59.0 74.030373 29.0 74.037659 8.0 115.690826 4.0 115.693871 6.0 116.037292 4.0 116.05098 206.0 116.064667 18.0 116.070763 4.0 116.07988 4.0 117.099648 4.0 128.061325 4.0 129.060135 4.0 129.064941 4.0 130.06282 6.0 130.066055 12.0 130.069275 6.0 130.070877 6.0 142.057724 6.0 142.061081 27.0 142.064453 86.0 142.069504 80.0 142.074539 49.0 142.07959 18.0 142.084641 6.0 142.086319 6.0 142.101471 4.0 157.078705 6.0 159.087967 10.0 159.095078 29.0 159.100433 14.0 159.107544 4.0 186.04657 4.0 186.052353 6.0 186.054276 6.0 186.058121 10.0 186.060059 10.0 203.063416 4.0 203.069458 8.0 203.077499 65.0 203.083542 131.0 203.087555 104.0 203.093597 37.0 203.099625 14.0 204.082611 4.0 204.086655 6.0 204.088669 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720667 PEPMASS=152.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-SULFINO-L-ALANINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)S(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=1549098 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720667 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720667 SCANS=345 63.961891 51.0 63.964149 82.0 63.9664 82.0 63.969791 51.0 88.035461 31.0 88.039436 92.0 88.042084 143.0 88.047394 61.0 88.050034 31.0 88.051361 31.0 88.052689 31.0 152.005249 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720668 PEPMASS=157.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ALLANTOIN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1(C(=O)NC(=O)N1)NC(=O)N INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=204 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720668 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720668 SCANS=346 59.028751 15.0 59.033081 5.0 59.048271 5.0 71.02845 10.0 71.03083 10.0 71.034393 5.0 71.053436 5.0 71.096283 5.0 71.912804 5.0 72.013397 5.0 72.02298 5.0 78.963676 5.0 97.001633 31.0 97.00441 26.0 97.009972 31.0 97.022476 5.0 97.035004 5.0 97.078117 5.0 97.083679 5.0 97.73156 5.0 97.848824 5.0 98.019257 5.0 98.905983 5.0 99.721962 5.0 100.467697 5.0 114.02507 5.0 114.032608 31.0 114.040154 10.0 114.050697 5.0 122.812347 5.0 139.883774 5.0 140.012375 5.0 157.029175 5.0 157.032715 5.0 157.034485 5.0 157.036255 5.0 157.039795 5.0 157.04509 5.0 157.082245 5.0 157.089325 5.0 158.048019 5.0 159.920593 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720669 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUCURONOLACTONE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N PUBMED=92283 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720669 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720669 SCANS=347 55.021 4.0 55.025188 6.0 57.037121 8.0 57.041382 6.0 59.014648 4.0 59.015732 4.0 59.017899 4.0 59.020069 6.0 71.017738 4.0 84.021156 4.0 85.030922 20.0 85.033531 16.0 86.975037 10.0 86.977676 4.0 86.980309 14.0 95.01255 4.0 113.024811 6.0 113.026314 6.0 113.029312 6.0 130.965988 10.0 130.967606 10.0 130.970825 8.0 174.965607 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720670 PEPMASS=124.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=(2-AMINOETHYL)PHOSPHONATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CP(=O)(O)O)N INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=339 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720670 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720670 SCANS=348 62.959869 5.0 62.96323 22.0 62.965469 39.0 62.967709 25.0 62.971069 20.0 62.97443 8.0 62.976669 3.0 62.983391 3.0 62.985641 4.0 63.025982 2.0 76.981667 3.0 78.719254 2.0 78.962433 130.0 78.967438 45.0 78.973717 11.0 78.977478 2.0 78.979988 4.0 78.982498 3.0 78.987511 2.0 78.99379 4.0 79.005081 2.0 79.015121 2.0 79.021393 2.0 79.965393 2.0 79.96666 2.0 79.969177 3.0 79.972969 4.0 79.975487 2.0 79.984329 2.0 94.990532 2.0 106.991631 3.0 106.993103 3.0 124.00737 2.0 124.013657 6.0 124.016808 13.0 124.021523 7.0 124.024673 4.0 124.026237 4.0 124.032516 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720671 PEPMASS=195.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SELENOMETHIONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[Se]CC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=105024 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720671 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720671 SCANS=349 79.912376 10.0 79.919952 77.0 79.923737 10.0 79.926262 15.0 79.928787 10.0 94.650993 10.0 94.936882 82.0 94.939636 163.0 94.942383 179.0 94.950638 41.0 94.953392 10.0 94.954773 10.0 95.13781 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720672 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GALACTITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N PUBMED=11850 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720672 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720672 SCANS=350 55.02161 12.0 55.023701 11.0 55.026852 7.0 55.029991 3.0 55.033131 2.0 56.998291 3.0 57.036659 5.0 57.03986 2.0 57.040932 2.0 57.046261 2.0 58.005619 2.0 59.014179 27.0 59.017441 50.0 59.019611 33.0 59.02177 16.0 59.023941 7.0 59.026112 4.0 59.029369 3.0 59.058651 2.0 69.034958 2.0 69.040817 2.0 71.014816 38.0 71.017197 29.0 71.026718 4.0 73.028709 5.0 73.03112 6.0 73.034737 4.0 73.040771 4.0 83.014236 10.0 83.018097 7.0 83.025818 2.0 85.028999 8.0 85.031601 6.0 85.034203 2.0 85.035507 2.0 85.036812 2.0 85.039413 2.0 89.019058 3.0 89.023064 15.0 89.027046 19.0 89.029716 6.0 89.031052 6.0 92.994392 2.0 92.99575 2.0 100.711929 2.0 101.018181 4.0 101.025269 29.0 101.029533 25.0 101.036621 4.0 101.039459 2.0 101.072113 2.0 112.985008 2.0 112.98951 2.0 113.019524 2.0 113.022522 2.0 115.042572 3.0 119.03466 11.0 119.037743 6.0 119.040817 5.0 119.0439 2.0 131.032959 3.0 131.039413 2.0 149.047729 2.0 149.051178 2.0 163.053558 4.0 163.057159 5.0 163.06076 11.0 163.069778 2.0 181.068817 47.0 181.072617 53.0 181.082123 9.0 181.093521 2.0 184.341324 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720673 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-OXO-D-PROLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CC(=O)N[C@H]1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=439685 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720673 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720673 SCANS=351 52.020641 1.0 56.014568 1.0 72.063179 1.0 82.022957 1.0 82.033188 1.0 85.039413 1.0 102.422043 1.0 127.629471 1.0 128.025299 2.0 128.026901 2.0 128.031693 6.0 128.034882 12.0 128.038086 11.0 128.044464 3.0 128.049255 2.0 128.084412 1.0 128.127548 1.0 128.386551 1.0 128.697052 1.0 129.073685 1.0 129.826996 1.0 130.324509 1.0 130.374466 1.0 144.281372 1.0 146.227783 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720674 PEPMASS=182.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-PYRIDOXATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=6723 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720674 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720674 SCANS=352 65.004311 2.0 65.006592 3.0 65.007729 3.0 79.014526 2.0 79.018303 5.0 79.022057 7.0 79.024567 6.0 79.027077 2.0 79.059723 2.0 92.052002 3.0 92.05471 6.0 94.029167 2.0 106.032211 3.0 107.714912 2.0 108.036018 2.0 108.037483 2.0 108.046288 44.0 108.04776 44.0 108.055092 10.0 108.059486 3.0 108.062431 2.0 118.943802 2.0 120.042549 5.0 120.045639 5.0 120.048737 3.0 120.051826 4.0 122.02272 5.0 122.025841 4.0 122.028961 2.0 122.032082 2.0 122.033638 2.0 123.030632 3.0 138.050583 19.0 138.055557 43.0 138.077118 2.0 138.078781 2.0 182.033203 3.0 182.03511 3.0 182.038925 6.0 182.042725 7.0 182.046539 18.0 182.052261 10.0 182.056061 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720675 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUCURONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720675 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720675 SCANS=353 57.035591 2.0 58.951302 2.0 59.014179 2.0 59.01635 2.0 59.017441 2.0 59.01852 2.0 59.032619 2.0 71.017197 4.0 73.034737 2.0 73.03595 2.0 75.213928 2.0 78.961838 4.0 81.073212 2.0 85.030296 2.0 85.034203 2.0 87.015228 2.0 87.016548 2.0 87.928886 2.0 102.937019 2.0 103.00721 2.0 103.513603 2.0 104.956329 2.0 113.028526 2.0 145.89679 2.0 147.9021 2.0 156.897247 2.0 161.044418 2.0 164.901062 2.0 193.112549 2.0 195.442291 2.0 726.216492 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720676 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DEOXYURIDINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=13712 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720676 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720676 SCANS=354 65.999458 10.0 66.00061 10.0 66.004051 10.0 66.033867 10.0 66.037323 31.0 66.039612 15.0 66.044197 10.0 67.019508 20.0 67.022972 10.0 94.03054 66.0 94.034653 51.0 94.03875 15.0 108.044823 10.0 108.046288 10.0 108.04776 10.0 111.026321 15.0 112.040131 10.0 112.044617 10.0 136.039337 20.0 136.047562 15.0 184.052017 20.0 184.05777 82.0 184.063507 97.0 184.071167 31.0 184.07692 15.0 227.053223 26.0 227.059616 26.0 227.065994 92.0 227.070251 36.0 227.072372 36.0 227.074493 36.0 227.078751 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720677 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TRANS-4-HYDROXYPROLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](CN[C@@H]1C(=O)O)O INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=5810 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720677 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720677 SCANS=355 57.037731 20.0 66.035019 20.0 68.057854 31.0 71.013634 20.0 71.023148 41.0 73.032333 20.0 73.037163 20.0 82.02935 31.0 82.031914 41.0 82.037018 20.0 84.047722 20.0 84.049011 20.0 86.025139 20.0 86.029068 20.0 112.03714 20.0 128.026901 20.0 128.033279 92.0 128.038086 112.0 128.044464 41.0 130.053894 163.0 130.058716 102.0 130.063553 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720678 PEPMASS=137.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=UROCANATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)/C=C/C(=O)O INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N PUBMED=736715 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720678 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720678 SCANS=356 50.006161 7.0 64.00769 7.0 64.016724 7.0 65.012283 10.0 65.014557 17.0 65.017967 10.0 65.020248 10.0 65.023666 7.0 65.024803 7.0 65.031631 14.0 66.036163 34.0 66.039612 10.0 66.041901 17.0 66.044197 14.0 67.031059 10.0 67.033371 7.0 67.035683 10.0 92.759033 7.0 93.036598 7.0 93.039322 27.0 93.044769 119.0 93.048851 150.0 93.055656 27.0 93.058388 20.0 137.029068 14.0 137.032364 7.0 137.035675 20.0 137.040634 14.0 137.042282 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720679 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-OXO-L-PROLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CC(=O)N[C@@H]1C(=O)O INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720679 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720679 SCANS=357 66.036163 5.0 127.63266 5.0 127.868813 5.0 127.907127 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720680 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-ACETAMIDOBUTANOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=18189 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720680 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720680 SCANS=358 52.019619 6.0 52.02166 9.0 52.026749 5.0 52.0298 2.0 52.03286 2.0 52.03693 2.0 52.037949 2.0 54.032341 6.0 54.036499 40.0 54.03857 33.0 54.039612 33.0 54.042721 12.0 54.043758 12.0 54.04583 11.0 54.04895 5.0 54.053101 3.0 54.05621 3.0 54.058289 2.0 54.06348 3.0 54.206821 2.0 55.02161 2.0 56.051559 3.0 56.054729 3.0 56.058949 2.0 58.03035 43.0 58.032501 43.0 58.041111 11.0 58.04541 5.0 58.050789 4.0 58.06477 2.0 71.048126 2.0 71.052887 2.0 71.054077 2.0 71.93261 2.0 82.034462 2.0 84.041237 6.0 84.045128 11.0 84.047722 8.0 84.052887 5.0 84.056778 2.0 84.059357 2.0 98.056297 3.0 98.057709 3.0 98.060501 8.0 98.063293 12.0 98.071693 2.0 98.077278 2.0 100.06694 2.0 100.076828 89.0 100.085297 19.0 100.088127 9.0 100.093773 2.0 100.098007 3.0 100.109306 2.0 102.045197 3.0 102.048058 6.0 102.056618 119.0 102.066597 12.0 102.075157 4.0 102.079437 2.0 102.080856 2.0 102.10939 2.0 102.142197 2.0 108.046288 2.0 126.045937 2.0 126.049103 7.0 126.053864 18.0 126.05703 20.0 126.060204 10.0 126.064957 4.0 126.06971 3.0 144.05423 3.0 144.066101 77.0 144.083038 3.0 144.086426 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720681 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DOPAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1CCN)O)O INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720681 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720681 SCANS=359 78.960579 2.0 121.031387 2.0 122.027397 2.0 122.030518 6.0 122.036758 20.0 122.039879 15.0 122.042999 10.0 123.044724 2.0 151.604202 2.0 152.059952 3.0 152.06517 10.0 152.068649 21.0 152.073868 28.0 152.079102 11.0 152.08432 2.0 152.089539 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720682 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=LYSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCN)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720682 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720682 SCANS=360 56.971649 2.0 57.960468 2.0 97.077423 2.0 98.93055 2.0 98.936172 2.0 100.937317 2.0 144.895874 4.0 145.087952 6.0 145.093063 22.0 145.09816 41.0 145.101562 27.0 145.111755 6.0 146.680511 2.0 146.841278 2.0 147.089432 2.0 147.756195 2.0 155.30455 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720683 PEPMASS=184.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=O-PHOSPHO-L-SERINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)OP(=O)(O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=68841 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720683 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720683 SCANS=361 63.829361 21.0 78.716164 21.0 78.718658 21.0 78.729927 21.0 78.960579 414.0 78.968109 117.0 78.97187 42.0 78.975632 21.0 78.981911 20.0 79.000717 20.0 96.968964 61.0 96.971741 123.0 96.975906 20.0 96.978691 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720684 PEPMASS=141.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-HYDROXYMETHYLURACIL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(C(=O)NC(=O)N1)CO INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N PUBMED=78168 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720684 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720684 SCANS=362 54.039612 10.0 54.041679 10.0 66.002899 10.0 78.964348 10.0 80.014038 26.0 80.01783 31.0 80.021622 10.0 80.031723 10.0 95.025627 20.0 95.028381 10.0 95.029747 10.0 98.022758 10.0 98.025558 10.0 98.028351 10.0 123.018097 56.0 123.021233 66.0 123.024368 46.0 123.02906 15.0 141.020508 15.0 141.025528 46.0 141.028885 66.0 141.030563 66.0 141.035599 87.0 141.042297 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720685 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CYSTATHIONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=ILRYLPWNYFXEMH-WHFBIAKZSA-N PUBMED=439258 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720685 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720685 SCANS=363 59.01635 10.0 62.962742 10.0 78.959328 10.0 78.960579 10.0 78.961838 10.0 78.965599 10.0 78.96936 10.0 78.983162 10.0 80.103722 10.0 118.959198 10.0 120.011612 10.0 120.013161 10.0 120.017799 10.0 120.022438 10.0 134.028137 20.0 134.046112 10.0 138.919434 10.0 142.946564 10.0 162.389053 10.0 162.887756 10.0 162.894958 10.0 166.868378 10.0 179.894852 10.0 202.830841 10.0 203.833328 10.0 203.839386 10.0 221.050049 10.0 221.060547 10.0 221.064743 10.0 221.131912 10.0 221.844147 10.0 221.903015 10.0 364.736938 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720686 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NORVALINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=65098 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720686 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720686 SCANS=364 56.023022 1.0 66.033867 1.0 70.071007 1.0 83.940331 1.0 86.921753 1.0 99.049942 1.0 99.925774 1.0 99.932831 1.0 99.975166 1.0 100.013283 1.0 115.721916 1.0 116.066902 3.0 116.071457 4.0 116.074509 4.0 116.077553 1.0 116.085159 2.0 116.680634 1.0 116.924751 1.0 116.933907 2.0 117.771973 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720687 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXY-3-METHYLGLUTARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(CC(=O)O)(CC(=O)O)O INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N PUBMED=1662 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720687 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720687 SCANS=365 57.036659 189.0 57.038799 168.0 57.044121 77.0 57.046261 26.0 57.050522 10.0 57.05265 10.0 57.056919 10.0 57.06012 10.0 59.01202 26.0 59.014179 31.0 59.01527 31.0 59.017441 36.0 59.019611 20.0 59.02177 20.0 59.06625 10.0 99.045723 112.0 99.051353 26.0 99.05275 26.0 101.018181 15.0 101.0196 15.0 101.023849 36.0 101.029533 26.0 101.035202 10.0 161.039047 10.0 161.044418 46.0 161.055176 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720688 PEPMASS=173.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ARGININE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CN=C(N)N INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720688 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720688 SCANS=366 58.043251 4.0 83.065697 4.0 83.066994 4.0 85.079773 4.0 113.07206 4.0 114.057449 8.0 131.070129 6.0 131.083054 255.0 131.094376 31.0 131.09761 14.0 131.10083 6.0 131.1073 4.0 131.117004 4.0 136.939835 6.0 156.07608 10.0 156.08313 6.0 173.094696 4.0 173.100266 20.0 173.103973 25.0 173.107697 29.0 173.113266 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720689 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-HYDROXY-L-PROLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](NCC1O)C(=O)O INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=69248 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720689 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720689 SCANS=367 55.01952 10.0 55.02475 10.0 57.040932 10.0 66.035019 10.0 68.055519 10.0 71.021957 10.0 73.032333 10.0 73.033531 10.0 74.024963 10.0 82.028069 10.0 82.037018 10.0 84.045128 20.0 84.050308 10.0 84.051613 10.0 97.010674 10.0 127.643822 10.0 128.03009 10.0 128.031693 10.0 128.033279 10.0 128.039673 31.0 128.15152 10.0 130.047455 41.0 130.050674 61.0 130.053894 51.0 130.060333 10.0 131.05397 10.0 131.055588 10.0 131.540863 10.0 133.934998 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720690 PEPMASS=267.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HOMOCYSTINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CSSCCC(C(=O)O)N)C(C(=O)O)N INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) INCHIAUX=ZTVZLYBCZNMWCF-UHFFFAOYSA-N PUBMED=10010 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720690 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720690 SCANS=368 70.995789 20.0 71.000549 41.0 72.006866 31.0 72.008057 31.0 72.012863 61.0 72.02124 20.0 114.98201 31.0 114.988068 20.0 114.989578 20.0 114.994118 20.0 132.005966 20.0 132.007584 20.0 132.010834 61.0 132.017319 20.0 134.024872 41.0 134.028137 41.0 134.031403 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720691 PEPMASS=160.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-METHYL-L-GLUTARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=439377 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720691 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720691 SCANS=369 96.045326 10.0 98.061897 10.0 116.068428 20.0 116.069946 20.0 116.074509 20.0 116.079071 10.0 116.083633 10.0 116.089722 10.0 142.044983 41.0 142.050034 112.0 142.055084 51.0 142.058441 31.0 142.061813 20.0 143.893311 10.0 147.735611 10.0 159.892761 10.0 159.896332 10.0 160.057022 20.0 160.060593 10.0 160.067749 20.0 160.069534 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720692 PEPMASS=131.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-ORNITHINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@H](C(=O)O)N)CN INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720692 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720692 SCANS=370 54.039612 2.0 83.059273 2.0 83.061836 4.0 83.063133 4.0 83.064407 4.0 85.078484 4.0 86.973091 2.0 86.977043 3.0 86.979683 2.0 113.084068 2.0 131.079819 80.0 131.084671 88.0 131.094376 10.0 131.095993 10.0 131.10083 5.0 131.11377 2.0 131.120239 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720693 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=XANTHOSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=64959 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720693 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720693 SCANS=371 66.00061 15.0 66.002899 10.0 80.026672 26.0 80.029198 26.0 80.032982 15.0 87.423927 10.0 107.685608 10.0 107.688538 26.0 107.747147 11.0 108.021347 509.0 108.028679 102.0 108.034554 16.0 108.041893 11.0 133.015121 15.0 133.02327 10.0 150.54747 20.0 150.552673 20.0 150.554398 20.0 150.559601 11.0 150.583847 11.0 150.613297 11.0 150.637558 11.0 150.641022 11.0 150.953064 11.0 151.024185 2101.0 151.048477 29.0 151.157806 11.0 152.025131 15.0 152.02861 20.0 152.032089 15.0 152.279373 10.0 152.82338 10.0 153.569489 10.0 153.614975 10.0 211.486176 10.0 283.052765 41.0 283.069397 250.0 283.074158 255.0 283.09317 20.0 283.589813 10.0 284.074982 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720694 PEPMASS=361.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THYROTROPIN RELEASING HORMONE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=638678 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720694 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720694 SCANS=372 58.028198 8.0 58.03035 18.0 58.033581 18.0 58.03788 8.0 58.040031 8.0 66.036163 6.0 67.029907 25.0 67.033371 33.0 67.036842 27.0 80.054459 6.0 81.047791 8.0 82.028069 18.0 82.031914 29.0 82.034462 8.0 82.037018 16.0 84.010193 10.0 85.039413 6.0 91.036278 8.0 93.044769 8.0 93.047493 12.0 94.033272 6.0 108.05069 18.0 108.056557 53.0 108.059486 53.0 108.063904 22.0 109.042007 27.0 109.04496 14.0 109.047897 8.0 112.043121 6.0 113.070557 25.0 113.075058 22.0 118.038689 8.0 118.044823 10.0 123.050987 6.0 123.054123 8.0 123.055687 8.0 123.061951 10.0 124.033249 27.0 124.041107 127.0 124.045822 59.0 124.048973 35.0 124.052116 10.0 124.05526 6.0 125.036774 6.0 125.07309 10.0 125.07782 6.0 127.048012 22.0 127.051193 35.0 127.057564 25.0 127.062332 6.0 127.065514 8.0 132.049759 29.0 132.057877 125.0 132.067596 12.0 132.074097 8.0 132.077332 6.0 135.049911 16.0 135.053192 14.0 135.056473 14.0 135.059753 20.0 135.064667 8.0 136.052505 6.0 137.072037 8.0 138.067169 8.0 139.014297 16.0 139.042587 6.0 139.052582 12.0 139.057571 10.0 144.050842 6.0 144.05423 8.0 144.055923 8.0 144.059311 10.0 144.062714 8.0 151.05542 6.0 152.075623 12.0 152.077362 12.0 152.080841 27.0 152.08432 27.0 152.093018 14.0 153.064316 14.0 153.066055 14.0 153.06781 14.0 153.071304 12.0 153.076538 8.0 160.080246 8.0 160.082031 8.0 160.087387 14.0 160.096313 10.0 166.061493 12.0 167.032547 6.0 167.036194 43.0 167.04715 202.0 167.05809 39.0 167.067215 6.0 176.081039 8.0 179.0457 25.0 179.047592 25.0 179.055145 12.0 185.083847 8.0 186.066559 12.0 186.070404 6.0 186.074265 6.0 187.061523 6.0 189.106003 8.0 189.109894 8.0 189.11377 12.0 189.117661 18.0 189.123474 6.0 189.125427 6.0 190.097382 8.0 201.069427 8.0 201.073441 10.0 201.077438 16.0 201.08345 6.0 201.091446 6.0 203.094315 274.0 203.114426 10.0 203.122482 8.0 204.069214 6.0 204.075272 10.0 204.081314 14.0 204.085342 8.0 215.090027 6.0 215.094162 6.0 219.075211 8.0 219.079391 6.0 219.083572 16.0 219.091934 33.0 220.104462 6.0 220.110733 10.0 233.093735 12.0 233.098038 8.0 233.104507 18.0 233.110977 8.0 233.119598 12.0 238.127426 6.0 247.065216 6.0 247.076309 67.0 247.082962 129.0 247.087402 127.0 247.094055 53.0 263.107697 51.0 263.114563 94.0 263.132904 20.0 263.137482 12.0 264.100159 14.0 264.111633 10.0 264.116211 6.0 275.112335 8.0 280.855347 8.0 280.860077 6.0 280.871918 8.0 281.122772 6.0 281.129852 6.0 318.153717 6.0 343.133881 8.0 343.141724 12.0 343.146973 25.0 343.152191 16.0 343.15741 25.0 343.162659 22.0 343.170502 10.0 360.830017 6.0 361.143829 31.0 361.157257 98.0 361.165283 155.0 361.181396 35.0 361.194794 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720695 PEPMASS=322.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3'-CMP [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=6131 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720695 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720695 SCANS=373 62.966099 71.0 62.968342 51.0 62.970581 31.0 62.976181 20.0 67.028748 61.0 67.031059 143.0 67.033371 82.0 67.034531 82.0 67.037987 51.0 67.040314 41.0 67.042618 31.0 78.713654 20.0 78.71991 99.0 78.723671 26.0 78.848984 26.0 78.960579 5856.0 78.973129 169.0 78.976891 76.0 78.980652 75.0 78.984421 14.0 79.078537 16.0 80.012779 20.0 80.1707 20.0 80.241501 20.0 80.849648 20.0 81.251266 20.0 84.9366 21.0 96.671692 42.0 96.677254 21.0 96.970337 720.0 96.977287 197.0 96.981468 55.0 96.984253 22.0 96.989807 22.0 97.16507 11.0 100.206787 21.0 101.259529 21.0 109.70343 21.0 110.034889 360.0 110.045258 95.0 110.048218 43.0 110.051178 32.0 110.077843 11.0 120.966164 31.0 120.96772 31.0 120.970833 71.0 120.975479 41.0 120.978577 20.0 138.981003 20.0 150.977356 31.0 150.984283 20.0 152.992706 41.0 152.996201 82.0 192.985062 41.0 192.990936 61.0 193.002701 20.0 210.321686 22.0 210.331909 20.0 210.340103 32.0 210.346252 22.0 210.358536 22.0 210.452728 22.0 210.80307 22.0 210.98143 35.0 210.999893 2751.0 211.018341 92.0 211.028595 22.0 211.0327 12.0 211.040909 22.0 211.282974 12.0 211.379425 12.0 212.141586 12.0 212.223831 11.0 212.585953 20.0 212.931885 20.0 212.944244 20.0 213.932159 20.0 279.064911 21.0 321.030762 31.0 321.382446 21.0 322.018005 42.0 322.043335 1112.0 322.048401 1136.0 322.061066 163.0 322.07373 43.0 322.111725 11.0 322.578094 11.0 323.034637 11.0 323.047333 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720696 PEPMASS=146.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-METHYL-D-ASPARTIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=22880 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720696 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720696 SCANS=374 56.054729 10.0 58.593071 10.0 58.959969 10.0 71.011253 31.0 71.013634 20.0 71.016006 31.0 71.020767 31.0 71.032669 10.0 71.033859 10.0 71.530884 10.0 72.655197 10.0 82.0383 10.0 102.052338 31.0 102.058037 41.0 102.062317 20.0 102.066597 10.0 114.998657 20.0 115.001694 41.0 115.003197 41.0 115.006233 31.0 115.010773 10.0 115.998466 10.0 116.970551 10.0 117.094254 10.0 146.038361 10.0 146.043472 31.0 146.04689 51.0 146.048584 51.0 146.053711 20.0 146.062241 10.0 146.892593 10.0 148.854767 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720697 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GALACTARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720697 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720697 SCANS=375 55.020569 31.0 55.022659 41.0 55.02475 26.0 55.026852 26.0 55.029991 20.0 56.999352 10.0 57.00042 10.0 57.002548 26.0 57.004681 10.0 57.014271 10.0 57.035591 71.0 57.037731 77.0 57.038799 77.0 57.041988 36.0 57.04306 36.0 57.045189 10.0 57.046261 10.0 57.047329 10.0 57.048389 10.0 57.049461 10.0 57.053719 10.0 57.055851 15.0 59.00985 15.0 59.010929 15.0 59.01527 143.0 59.017441 128.0 59.022861 31.0 59.026112 20.0 59.028278 10.0 59.030449 10.0 59.03154 10.0 59.03371 10.0 59.036961 15.0 68.999771 10.0 69.002121 10.0 69.01033 10.0 70.800842 10.0 71.008873 26.0 71.014816 252.0 71.023148 36.0 71.025528 31.0 71.029099 15.0 71.031479 10.0 71.033859 26.0 72.994926 102.0 73.002167 10.0 73.003372 10.0 73.005791 10.0 73.008202 10.0 73.009407 10.0 75.005943 15.0 75.007156 15.0 75.009613 31.0 75.013283 20.0 75.015717 15.0 75.016937 15.0 84.023132 10.0 84.024422 10.0 84.776649 10.0 84.784447 10.0 84.796143 10.0 85.021187 10.0 85.030296 354.0 85.042023 42.0 85.047234 16.0 85.052429 10.0 85.086288 10.0 87.006012 10.0 87.009956 26.0 89.024391 66.0 89.025719 66.0 89.029716 51.0 89.036377 10.0 89.037712 10.0 89.03904 10.0 101.023849 15.0 101.026688 10.0 103.002907 15.0 103.005783 26.0 115.001694 20.0 115.004707 15.0 115.009262 20.0 129.012741 15.0 129.019165 20.0 129.023972 36.0 129.035202 10.0 133.006989 31.0 133.011871 61.0 133.015121 87.0 133.021637 26.0 147.027802 26.0 147.031219 36.0 147.038071 10.0 191.009399 15.0 191.015244 82.0 191.021103 82.0 191.030853 20.0 191.03476 15.0 209.013428 10.0 209.025681 194.0 209.031799 240.0 209.048126 20.0 209.054245 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720698 PEPMASS=154.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HISTIDINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720698 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720698 SCANS=376 66.033867 20.0 66.036163 31.0 66.03846 20.0 67.028748 41.0 67.033371 41.0 67.037987 31.0 67.040314 20.0 74.026169 31.0 80.035507 20.0 80.039299 82.0 80.041817 20.0 80.043091 20.0 80.04435 20.0 80.051933 20.0 81.04525 41.0 81.047791 41.0 81.050331 41.0 93.036598 20.0 93.044769 133.0 93.047493 184.0 93.05294 71.0 108.056557 31.0 109.040527 20.0 110.067467 20.0 110.070427 20.0 110.071907 20.0 118.041763 20.0 136.054153 31.0 137.027405 41.0 137.034012 61.0 137.037323 51.0 137.04393 41.0 154.050949 20.0 154.054459 71.0 154.061462 184.0 154.064972 174.0 154.07373 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720699 PEPMASS=173.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ALPHA-ACETYL-L-ASPARAGINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H](CC(=O)N)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=99715 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720699 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720699 SCANS=377 57.854118 6.0 57.85627 4.0 57.860561 6.0 57.867001 6.0 57.877739 4.0 57.97229 4.0 58.004539 4.0 58.023899 4.0 58.03035 283.0 58.032501 299.0 58.04863 25.0 58.051861 14.0 58.054008 8.0 58.058319 8.0 58.060471 6.0 58.062618 4.0 58.06477 4.0 58.074451 4.0 58.08091 4.0 58.081982 4.0 58.08844 4.0 58.089512 4.0 58.108879 4.0 58.15517 4.0 58.17131 4.0 59.01852 4.0 59.03479 4.0 70.024933 4.0 70.030838 57.0 70.034393 43.0 70.040291 22.0 70.043839 6.0 70.048561 4.0 70.052109 4.0 71.016006 4.0 71.024338 8.0 71.026718 10.0 71.027908 10.0 71.030289 4.0 71.031479 4.0 72.009262 8.0 72.012863 8.0 72.014053 8.0 84.041237 10.0 84.047722 27.0 84.054192 4.0 84.056778 4.0 87.049469 4.0 87.053421 6.0 87.056053 31.0 87.058693 37.0 87.062637 10.0 87.065277 4.0 87.066597 4.0 95.022873 4.0 95.028381 4.0 96.012123 92.0 96.017647 12.0 96.020416 10.0 96.988419 4.0 96.989807 4.0 96.992592 4.0 96.99398 4.0 96.998154 4.0 111.048637 6.0 111.053101 12.0 111.056084 16.0 111.059052 20.0 111.063507 8.0 111.06649 4.0 112.041634 8.0 112.044617 4.0 113.034531 51.0 113.048042 6.0 114.01976 82.0 114.025787 31.0 114.030312 8.0 114.033333 4.0 114.036339 4.0 129.056046 4.0 129.05925 4.0 129.065674 8.0 129.07048 6.0 129.073685 4.0 131.047501 55.0 154.570038 4.0 155.046036 284.0 155.060104 27.0 155.063614 8.0 155.068893 4.0 156.044327 8.0 156.049622 4.0 156.1978 4.0 156.663925 4.0 158.084244 4.0 173.04454 8.0 173.055695 88.0 173.057541 88.0 173.061264 84.0 173.072403 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720700 PEPMASS=128.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PIPECOLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CCNC(C1)C(=O)O INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) INCHIAUX=HXEACLLIILLPRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720700 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720700 SCANS=378 128.039673 10.0 128.058853 10.0 128.071625 10.0 128.073227 10.0 128.078018 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720701 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-GLUCOSE 6-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720701 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720701 SCANS=379 59.0131 20.0 59.01852 41.0 62.96386 41.0 62.964981 41.0 62.96722 61.0 62.96946 51.0 62.97282 41.0 62.97842 31.0 71.016006 31.0 73.03112 20.0 78.716164 61.0 78.71991 20.0 78.72242 31.0 78.723671 31.0 78.726173 27.0 78.757492 27.0 78.960579 5820.0 78.97438 138.0 78.976891 45.0 78.979401 59.0 78.985672 41.0 78.990692 20.0 78.991943 20.0 79.001984 20.0 79.783119 20.0 79.877724 20.0 79.969849 20.0 80.284508 20.0 80.478157 20.0 80.920753 20.0 80.925827 20.0 81.007133 20.0 96.67308 20.0 96.684189 23.0 96.724442 22.0 96.83416 22.0 96.952278 22.0 96.970337 2082.0 96.984253 60.0 96.985641 60.0 96.999542 41.0 97.152542 12.0 97.425461 12.0 98.187759 20.0 101.023849 20.0 138.977676 163.0 138.981003 184.0 138.985992 92.0 138.989319 51.0 150.972153 20.0 150.977356 20.0 168.98497 51.0 168.986816 51.0 168.990479 92.0 168.994156 71.0 168.999649 31.0 199.000931 102.0 199.004913 112.0 199.01088 31.0 222.995789 20.0 223.010544 20.0 259.008881 20.0 259.015686 112.0 259.020233 225.0 259.02478 194.0 260.032288 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720702 PEPMASS=742.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720702 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720702 SCANS=380 78.953056 10.0 78.960579 15.0 78.965599 10.0 134.044479 10.0 158.916016 15.0 158.921356 20.0 158.924927 10.0 158.928482 15.0 158.932037 10.0 158.937378 10.0 174.975677 20.0 174.981277 26.0 176.938171 20.0 254.94899 10.0 254.951248 10.0 272.948364 15.0 272.962341 41.0 272.96701 15.0 328.042206 10.0 352.930756 10.0 407.985748 10.0 407.997162 51.0 408.005737 26.0 408.011414 61.0 408.014282 61.0 408.028534 10.0 408.031372 10.0 408.034241 10.0 408.042786 10.0 426.02829 10.0 466.965332 10.0 484.969543 10.0 487.968018 10.0 487.999207 10.0 505.987732 10.0 522.035095 10.0 522.051208 15.0 540.063782 20.0 540.076904 10.0 540.0802 10.0 601.994507 10.0 602.004944 10.0 602.01532 10.0 602.04303 10.0 618.054077 10.0 619.982361 15.0 619.985901 15.0 619.999939 61.0 620.014038 97.0 620.021057 153.0 620.024597 153.0 620.031616 128.0 620.035095 128.0 620.049194 71.0 620.056213 36.0 620.063232 26.0 620.070251 15.0 742.044128 10.0 742.063354 26.0 742.078735 31.0 742.090271 10.0 742.101807 10.0 742.105652 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720703 PEPMASS=563.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1 INCHIAUX=YSYKRGRSMLTJNL-KFQCIAAJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720703 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720703 SCANS=381 62.96946 31.0 62.970581 31.0 78.717407 32.0 78.72242 20.0 78.906647 22.0 78.929222 22.0 78.944267 22.0 78.960579 1453.0 78.96936 107.0 78.975632 36.0 78.976891 36.0 78.980652 34.0 79.034607 12.0 79.221718 20.0 79.674713 20.0 83.659897 21.0 90.073067 21.0 96.667526 21.0 96.966179 197.0 96.971741 303.0 96.977287 73.0 96.98008 42.0 96.988419 11.0 120.964607 51.0 120.966164 51.0 120.969269 92.0 120.972366 61.0 120.975479 41.0 125.027313 51.0 125.030457 92.0 125.035202 265.0 125.038353 245.0 125.047829 31.0 125.049408 31.0 138.977676 20.0 138.97934 20.0 138.984329 41.0 150.977356 20.0 150.98082 20.0 150.982559 20.0 158.427002 21.0 158.448318 21.0 158.921356 330.0 158.924927 381.0 158.932037 238.0 158.940933 41.0 162.977844 20.0 162.981461 20.0 176.926895 31.0 176.928772 31.0 176.932541 51.0 176.936295 71.0 176.940048 41.0 176.943802 31.0 176.949432 20.0 176.985123 61.0 176.99263 204.0 176.996384 296.0 177.000137 184.0 180.516449 21.0 180.747925 21.0 181.089706 21.0 181.188507 21.0 184.063507 21.0 194.966949 21.0 194.982712 21.0 194.996521 266.0 195.004395 728.0 195.024109 53.0 195.84906 11.0 196.812378 11.0 199.006897 11.0 204.989853 20.0 204.999954 20.0 214.95546 20.0 222.993683 61.0 223.004227 20.0 223.01265 20.0 238.951584 41.0 238.958145 21.0 238.999603 21.0 240.258347 64.0 240.308685 21.0 240.43782 21.0 241.011673 1125.0 241.027023 164.0 241.031403 98.0 241.037979 22.0 241.046738 11.0 241.055511 11.0 241.059891 11.0 241.147568 11.0 243.796448 11.0 244.021332 11.0 256.167664 21.0 256.943237 41.0 256.947784 123.0 256.952301 123.0 256.956818 268.0 256.961365 297.0 256.970398 205.0 256.979462 41.0 256.9953 20.0 259.013428 20.0 259.020233 31.0 259.02478 31.0 274.981232 31.0 278.037628 20.0 282.910278 20.0 285.020386 20.0 285.029907 20.0 302.969177 20.0 320.034943 31.0 320.05011 20.0 320.060211 20.0 320.952362 20.0 320.957428 41.0 320.962463 31.0 320.972595 102.0 320.980164 123.0 320.997894 42.0 321.005463 32.0 321.015594 44.0 321.045929 2205.0 321.086426 12.0 321.172424 12.0 321.210388 12.0 321.266052 12.0 321.329315 12.0 321.428009 12.0 322.512177 12.0 338.97818 20.0 382.983002 41.0 382.994049 163.0 382.999573 194.0 383.00235 194.0 383.007874 296.0 383.018921 163.0 383.027222 71.0 383.049316 20.0 401.001312 20.0 401.006958 41.0 401.015442 61.0 401.021088 61.0 401.029572 41.0 401.035217 20.0 437.019318 20.0 437.028198 20.0 437.034088 20.0 465.08197 31.0 465.091095 20.0 465.109375 31.0 561.274475 20.0 561.291199 31.0 561.304565 31.0 562.355286 22.0 562.978149 22.0 563.018311 20.0 563.035095 49.0 563.045105 355.0 563.071899 2109.0 563.112122 23.0 563.115479 23.0 563.128845 23.0 563.252808 12.0 563.664978 12.0 563.691833 12.0 564.409302 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720704 PEPMASS=116.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYLGLYCINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=10972 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720704 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720704 SCANS=382 56.023029 10.0 74.024971 41.0 74.027397 31.0 74.031036 10.0 74.032257 10.0 74.033478 10.0 74.034691 10.0 74.054131 10.0 74.866653 10.0 75.628342 10.0 103.309792 10.0 116.030457 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720705 PEPMASS=174.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-ASPARTIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N PUBMED=65065 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720705 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720705 SCANS=383 58.030361 41.0 58.031441 41.0 58.033588 61.0 58.036812 71.0 58.040039 20.0 59.018532 20.0 59.020699 20.0 71.016029 20.0 88.036179 51.0 88.037514 51.0 88.042801 143.0 88.044128 143.0 114.021317 20.0 115.004784 20.0 130.049133 31.0 130.053955 31.0 156.01973 20.0 156.025024 20.0 174.032166 31.0 174.03775 61.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720706 PEPMASS=427.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INOSINE 5'-DIPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O INCHI=InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1 INCHIAUX=JPXZQMKKFWMMGK-VTHZCTBJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720706 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720706 SCANS=384 78.956841 41.0 78.960609 41.0 78.963112 61.0 78.966881 20.0 135.030289 31.0 135.033569 51.0 158.925018 31.0 158.928574 20.0 158.94104 20.0 329.025055 31.0 329.035309 41.0 408.999023 31.0 426.987854 31.0 426.993683 31.0 427.002441 71.0 427.00827 61.0 427.014099 51.0 427.019928 31.0 427.025757 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720707 PEPMASS=410.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2'-DEOXYADENOSINE 5'-DIPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O INCHI=InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7?/m0/s1 INCHIAUX=DAEAPNUQQAICNR-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720707 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720707 SCANS=385 78.958099 36.0 78.960609 46.0 78.964371 41.0 78.970642 10.0 158.919678 10.0 158.923233 15.0 158.926788 20.0 158.932129 15.0 274.979095 15.0 347.033752 10.0 347.046906 15.0 392.023163 10.0 392.02597 10.0 410.013153 20.0 410.021729 20.0 410.027466 36.0 410.033173 26.0 410.038879 10.0 410.041748 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720708 PEPMASS=346.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720708 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720708 SCANS=386 62.972839 20.0 66.008652 10.0 66.009804 10.0 78.712433 11.0 78.71994 10.0 78.950569 11.0 78.961861 483.0 78.975662 16.0 78.979424 15.0 78.986954 10.0 78.989464 10.0 79.000763 10.0 80.705032 10.0 96.964828 31.0 96.967613 61.0 96.971779 46.0 96.975937 20.0 96.980118 10.0 96.981506 10.0 105.024361 15.0 107.034737 15.0 107.036201 15.0 108.016991 15.0 108.018463 15.0 108.021393 20.0 108.025787 10.0 133.015198 77.0 133.018448 71.0 133.021713 41.0 133.031479 15.0 150.033554 26.0 150.037018 51.0 150.042206 107.0 150.050842 20.0 152.227203 10.0 176.99086 20.0 176.994614 15.0 194.994675 15.0 195.00058 20.0 195.004532 26.0 195.008469 31.0 195.010437 31.0 195.014389 10.0 346.021973 10.0 346.035126 20.0 346.040375 56.0 346.048248 128.0 346.058746 204.0 346.063995 158.0 346.071869 61.0 346.079773 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720709 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=6-PHOSPHOGLUCONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720709 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720709 SCANS=387 57.03561 20.0 59.019619 31.0 62.96611 20.0 71.013649 41.0 71.01722 31.0 71.01841 31.0 75.007187 20.0 75.009628 20.0 75.014519 21.0 76.010643 21.0 78.718681 21.0 78.728706 21.0 78.953079 33.0 78.956841 316.0 78.960609 630.0 78.961861 630.0 78.965622 251.0 78.973152 11.0 78.974403 11.0 78.975662 11.0 78.980682 20.0 78.996986 11.0 79.002007 11.0 79.283333 20.0 79.635681 20.0 80.654312 20.0 96.67173 41.0 96.964828 94.0 96.968987 304.0 96.980118 21.0 96.982903 41.0 96.991241 21.0 99.006432 20.0 99.010643 31.0 99.01767 20.0 129.019226 41.0 129.02243 41.0 159.031815 20.0 177.02655 20.0 177.032181 31.0 177.039703 41.0 177.047211 20.0 177.050964 20.0 195.047897 20.0 195.051849 20.0 195.053818 20.0 195.057755 31.0 256.997742 41.0 257.006805 20.0 257.011322 41.0 257.020386 20.0 274.997833 20.0 275.002502 41.0 275.009521 92.0 275.016541 225.0 275.02124 194.0 275.025909 184.0 275.032959 51.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720710 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HYDROXYISOBUTYRIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)(C(=O)O)O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=11671 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720710 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720710 SCANS=388 56.941818 1.0 56.947151 1.0 56.948219 1.0 57.031342 1.0 57.036671 3.0 57.040939 4.0 57.047329 2.0 59.014191 1.0 59.015282 1.0 59.017448 1.0 59.019619 1.0 59.026119 1.0 85.026428 1.0 103.000092 1.0 103.00296 1.0 103.033051 1.0 103.035912 1.0 103.037354 1.0 103.040207 3.0 103.043083 1.0 103.048813 2.0 103.110443 1.0 103.815491 1.0 104.496964 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720711 PEPMASS=346.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADENOSINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720711 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720711 SCANS=389 62.972839 20.0 66.008652 10.0 66.009804 10.0 78.712433 11.0 78.71994 10.0 78.950569 11.0 78.961861 483.0 78.975662 16.0 78.979424 15.0 78.986954 10.0 78.989464 10.0 79.000763 10.0 80.705032 10.0 96.964828 31.0 96.967613 61.0 96.971779 46.0 96.975937 20.0 96.980118 10.0 96.981506 10.0 105.024361 15.0 107.034737 15.0 107.036201 15.0 108.016991 15.0 108.018463 15.0 108.021393 20.0 108.025787 10.0 133.015198 77.0 133.018448 71.0 133.021713 41.0 133.031479 15.0 150.033554 26.0 150.037018 51.0 150.042206 107.0 150.050842 20.0 152.227203 10.0 176.99086 20.0 176.994614 15.0 194.994675 15.0 195.00058 20.0 195.004532 26.0 195.008469 31.0 195.010437 31.0 195.014389 10.0 346.021973 10.0 346.035126 20.0 346.040375 56.0 346.048248 128.0 346.058746 204.0 346.063995 158.0 346.071869 61.0 346.079773 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720712 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-M PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720712 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720712 SCANS=390 59.019619 10.0 65.044167 10.0 66.00177 10.0 66.007507 20.0 66.010948 46.0 66.014389 46.0 66.018967 15.0 66.020126 15.0 66.027008 10.0 78.011353 10.0 78.016342 10.0 80.02417 15.0 80.027962 26.0 80.033012 15.0 80.036797 10.0 106.024986 20.0 106.02935 10.0 106.0308 10.0 106.032257 10.0 106.040977 15.0 107.012833 10.0 107.031807 10.0 107.033279 10.0 107.036201 31.0 107.039124 26.0 107.043503 20.0 108.015533 41.0 108.016991 41.0 108.019928 117.0 108.025787 77.0 108.03167 26.0 108.037537 10.0 132.0336 10.0 133.013565 199.0 133.018448 194.0 133.028229 20.0 133.033112 10.0 133.036362 10.0 133.054276 10.0 134.031479 10.0 134.036377 31.0 149.035751 15.0 149.044373 10.0 150.042206 373.0 150.050842 104.0 150.05603 46.0 150.06987 10.0 150.078522 10.0 151.046829 10.0 151.699905 10.0 151.934723 10.0 159.037155 10.0 176.051178 66.0 176.054932 36.0 176.056793 36.0 176.060547 92.0 176.068039 26.0 265.257904 10.0 266.072449 31.0 266.088562 245.0 266.09317 245.0 266.100067 97.0 267.079712 10.0 267.105072 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720713 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHOGLUCOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1 INCHIAUX=HSCJRCZFDFQWRP-LPTOLDDLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720713 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720713 SCANS=391 78.960609 168.0 78.963112 143.0 78.970642 15.0 78.978172 15.0 96.964828 31.0 96.967613 66.0 96.97039 71.0 96.971779 71.0 96.980118 10.0 111.012993 15.0 111.015961 15.0 111.020416 31.0 111.023399 10.0 120.967781 10.0 120.96933 10.0 138.979416 31.0 138.984406 15.0 150.979172 26.0 150.984375 15.0 158.921463 66.0 158.925018 71.0 158.932129 46.0 158.935699 36.0 174.977646 10.0 174.979523 10.0 174.985123 15.0 176.928894 10.0 176.932648 10.0 176.938278 10.0 192.985184 20.0 192.991074 10.0 192.994995 10.0 204.98999 10.0 210.997986 20.0 211.00209 26.0 211.006195 31.0 211.00824 31.0 211.014389 15.0 223.002274 10.0 240.996506 20.0 240.998703 20.0 241.003082 26.0 241.007462 51.0 241.011856 71.0 241.014038 71.0 241.022812 36.0 241.029388 10.0 272.943878 10.0 272.948547 26.0 272.953217 31.0 272.957886 51.0 272.969543 20.0 272.974213 10.0 280.011597 10.0 280.013947 10.0 280.018677 15.0 280.023407 31.0 280.039948 10.0 290.971527 10.0 302.966949 10.0 305.004944 10.0 305.007416 10.0 305.012329 10.0 305.019745 15.0 305.024658 10.0 305.029602 10.0 320.965271 10.0 320.967773 10.0 320.972839 31.0 320.977905 26.0 320.982971 46.0 320.99054 15.0 323.001923 15.0 323.017151 190.0 323.027283 303.0 323.029816 303.0 323.039978 175.0 323.055206 26.0 384.963989 15.0 384.97229 26.0 384.980621 31.0 384.986145 41.0 384.991699 36.0 384.994446 36.0 385.0 15.0 385.002777 15.0 402.982941 10.0 402.994293 10.0 403.005615 10.0 403.016968 10.0 565.0271 103.0 565.033813 146.0 565.040527 192.0 565.053955 317.0 565.067383 166.0 565.090881 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720714 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLYCERIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H](C(=O)O)O)O INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720714 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720714 SCANS=392 56.998291 20.0 56.999359 20.0 57.001492 10.0 57.00256 10.0 57.00362 10.0 57.004688 10.0 57.007889 10.0 58.49371 10.0 59.013111 10.0 59.016361 10.0 59.018532 10.0 72.996162 10.0 75.010849 41.0 87.128548 10.0 105.022919 10.0 105.024361 10.0 358.63205 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720715 PEPMASS=304.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)C2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=53481030 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720715 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720715 SCANS=393 62.965 4.0 67.028763 20.0 67.032227 55.0 67.03801 6.0 67.040321 8.0 67.043793 4.0 67.070381 4.0 78.955589 4.0 78.958099 10.0 78.960609 8.0 78.963112 10.0 96.967613 4.0 110.026047 4.0 110.034943 149.0 110.037903 135.0 110.045311 37.0 110.048271 22.0 192.985184 4.0 192.994995 4.0 304.019562 8.0 304.024475 20.0 304.034302 27.0 304.041687 18.0 304.049072 8.0 304.056458 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720716 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=A-D-GALACTOSE 1-PHOSPHATE DIPOTASSIUM SALT PENTAHYDRATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720716 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720716 SCANS=394 59.019619 20.0 62.965 41.0 62.967239 41.0 62.969471 20.0 78.713676 32.0 78.71994 54.0 78.951828 60.0 78.959351 1393.0 78.961861 1344.0 78.974403 58.0 78.979424 34.0 78.984444 28.0 78.991966 25.0 79.055969 20.0 79.079826 22.0 80.8116 21.0 80.994453 20.0 82.627563 21.0 84.01281 21.0 96.67173 21.0 96.968987 445.0 96.973167 287.0 96.975937 212.0 96.982903 21.0 96.98568 21.0 96.987068 21.0 97.564903 11.0 101.026733 20.0 138.972763 20.0 138.982742 61.0 138.98941 20.0 168.988754 20.0 198.999069 20.0 199.001053 20.0 199.009018 20.0 240.996506 20.0 241.007462 31.0 241.011856 31.0 241.016235 20.0 241.022812 20.0 259.004517 20.0 259.011353 61.0 259.022705 255.0 259.036346 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720717 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-MANNOSE 6-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-RWOPYEJCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720717 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720717 SCANS=395 59.019619 20.0 62.965 41.0 62.967239 41.0 62.969471 20.0 78.713676 32.0 78.71994 54.0 78.951828 60.0 78.959351 1393.0 78.961861 1344.0 78.974403 58.0 78.979424 34.0 78.984444 28.0 78.991966 25.0 79.055969 20.0 79.079826 22.0 80.8116 21.0 80.994453 20.0 82.627563 21.0 84.01281 21.0 96.67173 21.0 96.968987 445.0 96.973167 287.0 96.975937 212.0 96.982903 21.0 96.98568 21.0 96.987068 21.0 97.564903 11.0 101.026733 20.0 138.972763 20.0 138.982742 61.0 138.98941 20.0 168.988754 20.0 198.999069 20.0 199.001053 20.0 199.009018 20.0 240.996506 20.0 241.007462 31.0 241.011856 31.0 241.016235 20.0 241.022812 20.0 259.004517 20.0 259.011353 61.0 259.022705 255.0 259.036346 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720718 PEPMASS=184.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-(-)-3-PHOSPHO-GLYCERIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720718 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720718 SCANS=396 62.96051 4.0 62.963871 12.0 62.96611 27.0 62.9706 10.0 62.973961 8.0 62.991879 4.0 78.713676 4.0 78.716179 8.0 78.726196 8.0 78.768791 8.0 78.960609 568.0 78.975662 24.0 78.979424 11.0 78.983177 7.0 78.985687 6.0 78.988197 8.0 78.994476 6.0 79.002007 4.0 79.005783 4.0 79.013313 4.0 79.017067 4.0 79.028358 5.0 79.035889 6.0 79.073547 4.0 79.629379 4.0 79.800797 4.0 79.84494 6.0 80.934753 4.0 96.97039 125.0 96.980118 16.0 96.982903 10.0 96.98568 10.0 97.003754 4.0 184.978348 8.0 184.9841 16.0 184.987946 14.0 184.993713 6.0 184.997543 6.0 185.001389 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720719 PEPMASS=140.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-AMINOETHYL DIHYDROGEN PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(COP(=O)(O)O)N INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720719 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720719 SCANS=397 62.78141 10.0 62.81274 10.0 62.816101 10.0 62.967239 278.0 62.969471 168.0 62.973961 53.0 62.9818 15.0 62.984039 10.0 62.985161 10.0 62.9874 10.0 62.995239 15.0 63.006451 15.0 78.712433 10.0 78.714928 10.0 78.716179 10.0 78.718681 41.0 78.723686 26.0 78.762527 12.0 78.920471 12.0 78.961861 2558.0 78.975662 69.0 78.978172 38.0 78.981934 34.0 78.986954 17.0 78.989464 22.0 78.991966 10.0 78.996986 20.0 79.002007 18.0 79.010803 10.0 79.014557 15.0 79.015808 15.0 80.465523 10.0 80.901733 10.0 80.925858 10.0 81.126633 10.0 82.362137 10.0 140.008163 15.0 140.009827 15.0 140.014847 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720720 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THYMIDINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720720 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720720 SCANS=398 62.962749 14.0 62.968361 14.0 78.713676 10.0 78.71743 10.0 78.722443 10.0 78.73497 7.0 78.736221 7.0 78.766289 7.0 78.885361 7.0 78.951828 15.0 78.960609 1077.0 78.975662 26.0 78.976913 26.0 78.981934 36.0 78.988197 15.0 78.991966 7.0 78.994476 7.0 79.000763 7.0 79.047188 7.0 80.532654 7.0 96.968987 140.0 96.973167 119.0 96.980118 17.0 96.98568 7.0 96.998192 7.0 124.661423 7.0 125.032097 273.0 125.04631 37.0 125.052628 10.0 125.12368 7.0 150.972229 7.0 150.979172 17.0 150.987854 10.0 176.994614 116.0 177.000259 78.0 177.004013 44.0 177.009644 14.0 194.990738 17.0 195.004532 289.0 195.008469 317.0 195.020294 37.0 195.030151 7.0 260.030182 7.0 278.049622 7.0 320.004913 7.0 320.045319 7.0 320.07309 7.0 321.041138 258.0 321.046204 358.0 321.076538 10.0 321.08667 7.0 322.056244 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720721 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720721 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720721 SCANS=399 62.961639 10.0 62.965 24.0 62.968361 10.0 62.971722 7.0 65.010017 7.0 65.013443 14.0 65.016853 24.0 65.019127 27.0 65.0214 7.0 65.022537 7.0 68.025261 10.0 78.714928 10.0 78.71743 14.0 78.71994 10.0 78.747498 7.0 78.753761 7.0 78.78508 7.0 78.959351 917.0 78.968132 186.0 78.971893 67.0 78.978172 27.0 78.981934 15.0 78.984444 19.0 78.993233 8.0 79.005783 4.0 80.026703 10.0 80.033012 7.0 80.265556 7.0 80.974121 10.0 80.975388 10.0 80.979202 7.0 92.020889 34.0 92.024963 88.0 92.030373 54.0 92.034431 31.0 92.03714 14.0 92.042557 7.0 96.968987 37.0 96.97039 37.0 96.973167 24.0 100.950127 7.0 106.700539 7.0 106.704918 7.0 106.70929 7.0 106.710747 7.0 106.728249 7.0 107.027443 21.0 107.030357 116.0 107.036201 308.0 107.047882 21.0 107.050797 24.0 107.055183 10.0 107.05957 7.0 108.190193 7.0 109.273628 7.0 113.019577 7.0 117.021004 7.0 120.964684 10.0 133.619934 7.0 133.624832 20.0 133.626465 20.0 133.631348 27.0 133.636246 21.0 133.708069 11.0 133.993881 7.0 134.024933 8.0 134.028198 8.0 134.047821 3296.0 134.070709 16.0 134.075607 17.0 134.080505 7.0 134.085419 9.0 134.098495 14.0 134.114838 14.0 134.141006 7.0 134.162262 7.0 134.176971 4.0 134.230942 7.0 134.302917 4.0 134.378189 7.0 134.424011 7.0 134.474747 7.0 134.761398 7.0 134.941727 7.0 134.977798 14.0 134.98436 37.0 134.989288 24.0 134.997482 7.0 135.017166 7.0 135.027008 7.0 135.053253 7.0 135.092636 7.0 135.230499 7.0 135.430862 7.0 135.570541 7.0 135.585327 7.0 135.588623 7.0 135.698776 10.0 135.707001 7.0 135.72345 7.0 135.937332 7.0 135.9505 7.0 135.978485 7.0 136.187637 7.0 136.403534 7.0 136.46785 7.0 136.502487 7.0 136.748352 7.0 136.921738 7.0 137.196091 7.0 137.275482 7.0 138.508835 7.0 162.97435 7.0 162.986969 7.0 174.977646 7.0 174.981384 7.0 174.983246 7.0 174.988861 7.0 192.981262 20.0 192.987152 31.0 192.991074 31.0 192.994995 31.0 229.857147 7.0 292.799744 10.0 292.81424 7.0 309.809174 7.0 309.821625 7.0 326.984802 7.0 326.987335 7.0 326.997559 10.0 327.000092 10.0 327.010315 14.0 327.012878 14.0 327.015411 14.0 327.020538 10.0 327.025635 10.0 327.043518 7.0 327.355042 7.0 328.016907 17.0 328.045044 1466.0 328.078278 22.0 328.085938 11.0 328.088501 11.0 328.285431 7.0 328.740875 7.0 328.943115 7.0 329.040436 10.0 329.053223 7.0 329.05835 7.0 329.071167 7.0 329.51947 7.0 331.477661 7.0 333.402985 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720722 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADENOSINE-5'-DIPHOSPHOGLUCOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720722 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720722 SCANS=400 78.714928 10.0 78.958099 56.0 78.960609 41.0 78.963112 36.0 78.969391 20.0 78.975662 15.0 134.039642 41.0 134.044556 66.0 134.052719 31.0 158.917892 15.0 158.919678 15.0 158.925018 20.0 158.930359 26.0 272.948547 10.0 272.962555 10.0 328.032257 10.0 328.045044 15.0 328.052704 10.0 328.057831 10.0 407.997528 10.0 408.008911 10.0 408.026031 10.0 426.005341 15.0 426.011169 10.0 426.022827 36.0 426.031555 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720723 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-FRUCTOSE 6-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720723 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720723 SCANS=401 78.721191 21.0 78.722443 21.0 78.954338 52.0 78.959351 311.0 78.966881 93.0 78.970642 31.0 78.971893 31.0 78.975662 20.0 78.994476 20.0 96.962044 20.0 96.967613 143.0 96.971779 225.0 96.977341 41.0 138.984406 41.0 168.862152 31.0 168.990585 41.0 223.002274 20.0 259.009064 20.0 259.0159 31.0 259.020447 61.0 259.027252 31.0 259.034058 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720724 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="ADENOSINE 3',5'-DIPHOSPHATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720724 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720724 SCANS=402 78.714928 10.0 78.958099 56.0 78.960609 41.0 78.963112 36.0 78.969391 20.0 78.975662 15.0 134.039642 41.0 134.044556 66.0 134.052719 31.0 158.917892 15.0 158.919678 15.0 158.925018 20.0 158.930359 26.0 272.948547 10.0 272.962555 10.0 328.032257 10.0 328.045044 15.0 328.052704 10.0 328.057831 10.0 407.997528 10.0 408.008911 10.0 408.026031 10.0 426.005341 15.0 426.011169 10.0 426.022827 36.0 426.031555 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720725 PEPMASS=225.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NITRO-L-TYROSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720725 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720725 SCANS=403 64.020126 2.0 64.023514 3.0 65.003189 3.0 65.999474 3.0 66.00177 3.0 66.03389 2.0 66.036179 2.0 72.012871 2.0 74.033478 2.0 76.015556 3.0 76.021713 4.0 77.039337 3.0 78.053757 2.0 79.053459 2.0 89.024422 2.0 89.027077 3.0 89.036407 4.0 89.037743 4.0 89.04174 8.0 89.044403 4.0 89.047073 4.0 89.051064 4.0 90.032913 2.0 90.034264 2.0 90.035591 2.0 90.038277 4.0 90.04229 3.0 90.04631 8.0 91.056519 2.0 92.026314 2.0 92.029007 2.0 92.050682 3.0 92.053398 2.0 93.033913 3.0 105.028702 3.0 105.033043 3.0 105.037376 4.0 105.038834 4.0 105.043167 2.0 105.053299 2.0 105.063431 2.0 106.040977 2.0 106.043877 5.0 107.046417 2.0 107.047882 2.0 107.050797 3.0 108.011124 2.0 108.018463 2.0 108.019928 2.0 108.022873 6.0 108.028732 3.0 108.046341 2.0 108.049271 2.0 114.036392 2.0 115.032028 2.0 117.030159 5.0 117.033211 6.0 117.03627 4.0 117.039322 5.0 117.042381 5.0 118.021873 2.0 118.028008 8.0 118.031067 10.0 118.034149 12.0 118.03875 27.0 118.04335 31.0 118.051018 5.0 118.055618 6.0 118.081703 2.0 119.036247 3.0 119.042419 4.0 119.048576 29.0 119.051659 23.0 119.0532 23.0 119.073227 3.0 121.01281 2.0 121.025238 5.0 121.028343 4.0 121.031448 3.0 121.040756 2.0 122.022781 2.0 122.030579 4.0 122.035263 4.0 122.03994 11.0 123.041656 4.0 123.046349 4.0 123.04792 4.0 123.051048 4.0 131.034637 2.0 131.037872 2.0 132.041718 2.0 132.043335 2.0 132.046585 2.0 132.048203 2.0 133.020081 2.0 133.041245 4.0 133.046127 12.0 133.051025 46.0 133.054276 44.0 133.060791 17.0 133.065674 5.0 134.024933 2.0 134.033112 11.0 134.036377 20.0 134.03801 20.0 134.042908 10.0 134.046188 5.0 134.049454 3.0 134.054352 6.0 134.059265 13.0 134.064163 20.0 134.067429 5.0 134.07724 4.0 135.027008 7.0 135.031937 8.0 135.035217 9.0 135.038498 10.0 135.045059 9.0 135.046692 9.0 135.05162 3.0 135.053253 3.0 135.061462 6.0 135.069672 17.0 135.074585 8.0 135.076233 8.0 135.082794 2.0 136.02623 2.0 136.039398 115.0 136.044342 77.0 136.052582 16.0 136.055878 4.0 136.060806 2.0 136.069046 3.0 137.042358 4.0 137.04567 3.0 137.048965 4.0 138.01416 10.0 138.022461 19.0 138.030746 4.0 138.56366 2.0 145.030228 2.0 145.03363 2.0 145.04213 7.0 145.047226 2.0 148.025818 3.0 148.036133 72.0 148.041275 99.0 148.05159 19.0 148.055023 12.0 148.060181 2.0 148.06189 2.0 148.068771 2.0 149.040924 3.0 149.044373 3.0 149.047821 3.0 150.05777 8.0 150.068146 2.0 150.556229 3.0 150.597794 2.0 151.02774 55.0 151.031219 54.0 152.715286 2.0 161.033768 2.0 161.035553 2.0 162.029556 2.0 162.036743 2.0 162.040344 2.0 162.045731 3.0 162.540298 2.0 162.5439 2.0 162.554703 2.0 163.050049 229.0 163.05365 190.0 163.06987 11.0 163.080688 2.0 163.522675 2.0 164.023117 3.0 164.033966 52.0 164.037582 57.0 164.048431 10.0 164.055664 7.0 164.061081 8.0 165.040787 3.0 165.042603 3.0 165.048035 2.0 180.046478 4.0 180.05217 12.0 180.06163 8.0 181.046143 4.0 181.057541 33.0 181.063232 52.0 181.074631 6.0 181.07843 4.0 181.084137 3.0 208.012665 2.0 208.016739 2.0 208.022842 8.0 208.028946 4.0 208.035065 2.0 208.037094 2.0 225.037033 10.0 225.051865 67.0 225.068802 8.0 226.069565 2.0 232.008881 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720726 PEPMASS=187.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N ALPHA-ACETYL-L-LYSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720726 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720726 SCANS=404 58.032509 51.0 58.051868 20.0 99.093536 20.0 126.088799 20.0 143.117157 41.0 143.122223 51.0 144.651352 21.0 144.671722 21.0 145.082932 21.0 145.086334 21.0 145.09314 313.0 145.098236 479.0 145.111847 32.0 187.096405 20.0 187.102188 82.0 187.106064 92.0 187.109924 102.0 187.117645 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720727 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHOGALACTOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 INCHIAUX=HSCJRCZFDFQWRP-ABVWGUQPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720727 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720727 SCANS=405 78.958099 37.0 78.959351 37.0 78.968132 7.0 96.967613 24.0 96.971779 17.0 96.973167 17.0 96.975937 7.0 96.981506 7.0 111.024887 10.0 158.917892 17.0 158.921463 10.0 158.923233 10.0 158.926788 20.0 158.930359 17.0 192.996948 10.0 210.993881 7.0 272.948547 7.0 272.953217 7.0 272.955566 7.0 305.029602 7.0 320.980438 10.0 323.012054 17.0 323.019684 41.0 323.02475 44.0 323.029816 44.0 323.034912 37.0 323.05014 17.0 384.963989 7.0 384.975067 7.0 384.988922 14.0 565.006958 7.0 565.010315 7.0 565.013672 7.0 565.023743 24.0 565.033813 24.0 565.047241 68.0 565.053955 65.0 565.060669 58.0 565.077454 27.0 565.084167 7.0 565.090881 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720728 PEPMASS=167.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PYRIDOXAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)CN)CO INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720728 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720728 SCANS=406 65.999474 2.0 67.019524 2.0 78.036293 2.0 80.054482 4.0 94.03331 2.0 95.036667 2.0 107.033279 2.0 107.036201 4.0 107.039124 7.0 107.043503 5.0 108.040466 9.0 108.044868 16.0 108.047813 18.0 108.052208 11.0 108.059547 4.0 121.046982 13.0 121.053192 29.0 121.06562 3.0 121.068733 3.0 122.052406 7.0 122.058647 19.0 122.063332 22.0 122.068024 10.0 122.07737 2.0 123.071411 2.0 133.037994 3.0 133.041245 3.0 135.033569 2.0 135.049973 3.0 135.054901 11.0 135.061462 4.0 135.064743 2.0 136.03447 2.0 137.067154 9.0 137.07045 10.0 137.073761 11.0 137.082016 4.0 138.044022 2.0 138.050659 2.0 138.05397 3.0 138.058945 4.0 138.060608 4.0 147.05014 5.0 147.056992 12.0 147.062119 9.0 147.065536 4.0 147.06897 3.0 149.071945 3.0 149.075394 3.0 150.047394 5.0 150.052582 14.0 150.054306 14.0 150.05777 12.0 165.06073 2.0 165.067993 3.0 167.069138 4.0 167.078262 33.0 167.081924 39.0 167.085571 39.0 167.096512 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720729 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-AMINOLEVULINIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)C(=O)CN INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720729 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720729 SCANS=407 52.02166 3.0 57.037739 3.0 58.003479 3.0 61.99086 3.0 61.99197 3.0 68.055542 3.0 85.947937 3.0 86.065773 3.0 98.930603 3.0 98.941833 3.0 102.022438 3.0 102.994362 3.0 103.010117 3.0 112.038689 3.0 130.045914 3.0 130.050735 3.0 130.055573 3.0 292.69104 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720730 PEPMASS=307.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2'-DEOXYURIDINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O INCHI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=JSRLJPSBLDHEIO-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720730 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720730 SCANS=408 62.969471 10.0 78.718681 10.0 78.721191 10.0 78.955589 105.0 78.960609 315.0 78.970642 37.0 78.975662 10.0 78.979424 10.0 78.983177 15.0 96.966217 36.0 96.97039 46.0 96.973167 46.0 111.015961 77.0 111.020416 97.0 111.023399 77.0 176.988983 20.0 176.992737 26.0 177.000259 36.0 195.004532 97.0 195.008469 66.0 195.012421 61.0 195.018326 15.0 195.020294 15.0 195.026215 10.0 307.010193 10.0 307.012665 10.0 307.017609 31.0 307.022552 26.0 307.029968 66.0 307.034912 107.0 307.049774 26.0 307.062134 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720731 PEPMASS=363.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=XANTHOSINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720731 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720731 SCANS=409 62.967239 8.0 78.712433 5.0 78.722443 5.0 78.960609 270.0 78.970642 21.0 78.978172 8.0 78.980682 10.0 78.984444 5.0 78.988197 5.0 80.027962 8.0 96.964828 43.0 96.968987 97.0 96.977341 31.0 96.980118 15.0 96.987068 5.0 108.011124 8.0 108.019928 46.0 108.02433 26.0 108.027267 23.0 108.03167 5.0 108.033127 5.0 120.972427 8.0 120.977097 8.0 132.2332 5.0 150.554489 5.0 150.56488 5.0 150.578735 5.0 150.977432 5.0 151.024277 291.0 192.979309 5.0 210.34639 5.0 210.979538 5.0 211.00209 243.0 211.018494 18.0 211.026703 5.0 211.030792 10.0 213.399902 5.0 213.955017 5.0 265.064789 5.0 282.851135 5.0 320.045319 5.0 363.000305 5.0 363.003021 5.0 363.011078 26.0 363.024536 115.0 363.029907 184.0 363.035278 181.0 363.037964 181.0 363.056793 26.0 363.06488 13.0 363.070251 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720732 PEPMASS=784.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FLAVIN ADENINE DINUCLEOTIDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720732 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720732 SCANS=410 62.972839 4.0 78.718681 4.0 78.960609 167.0 78.969391 33.0 78.974403 9.0 78.975662 9.0 78.981934 4.0 78.985687 3.0 78.986954 3.0 78.989464 4.0 78.990723 4.0 96.968987 280.0 96.982903 12.0 96.988457 4.0 96.991241 4.0 96.995407 6.0 97.000977 3.0 97.013489 3.0 134.044556 30.0 134.047821 20.0 134.055984 3.0 134.057632 3.0 134.059265 3.0 134.98436 4.0 138.976089 6.0 138.979416 7.0 138.982742 7.0 150.973969 8.0 150.979172 10.0 150.986115 7.0 158.425323 3.0 158.912552 6.0 158.923233 44.0 158.926788 40.0 162.97435 25.0 162.979752 38.0 162.995972 5.0 169.07869 3.0 174.972046 3.0 174.975784 3.0 174.979523 5.0 174.983246 7.0 174.986984 4.0 176.928894 14.0 176.932648 9.0 176.936401 11.0 176.940155 8.0 176.983353 3.0 176.992737 4.0 176.996506 3.0 176.998383 3.0 177.002136 3.0 180.987259 155.0 180.99295 157.0 181.004349 16.0 181.010056 6.0 184.092361 3.0 192.989105 9.0 192.996948 5.0 194.998611 23.0 195.002563 37.0 195.0065 40.0 195.016357 11.0 195.020294 5.0 195.024246 5.0 195.028183 3.0 198.058212 3.0 198.066162 5.0 198.068146 5.0 198.072128 5.0 198.99707 4.0 199.001053 5.0 199.005035 6.0 210.985687 5.0 210.989777 7.0 210.995941 17.0 211.00209 23.0 211.006195 11.0 211.016449 4.0 212.065659 4.0 212.075943 11.0 212.082108 12.0 213.008255 3.0 213.012375 4.0 213.014435 4.0 213.022675 8.0 241.060074 17.0 241.064453 32.0 241.07103 52.0 241.077606 34.0 241.084183 20.0 241.088562 10.0 243.087387 7.0 243.091782 3.0 255.079941 42.0 255.084442 55.0 255.088959 64.0 255.095718 46.0 255.102493 13.0 255.113754 3.0 260.937012 3.0 260.948425 5.0 260.952972 13.0 260.959808 8.0 260.964386 5.0 260.966644 5.0 260.971222 3.0 272.941559 9.0 272.946228 20.0 272.955566 45.0 272.960205 39.0 272.964874 29.0 272.969543 13.0 274.958038 3.0 274.960358 3.0 274.965057 9.0 274.972076 9.0 274.974426 9.0 274.976746 9.0 274.981445 5.0 321.101837 5.0 328.029694 3.0 328.034821 9.0 328.04248 11.0 328.047607 6.0 328.052704 6.0 328.060394 6.0 328.068054 3.0 344.961884 3.0 344.977631 3.0 346.056122 452.0 346.082397 34.0 346.09552 4.0 346.098145 4.0 346.103394 4.0 376.052917 3.0 376.058411 3.0 376.063873 5.0 376.072083 6.0 394.077484 3.0 394.080292 3.0 407.97757 5.0 407.986115 19.0 408.000366 49.0 408.006073 67.0 408.01178 71.0 408.017487 67.0 408.04599 3.0 419.05545 3.0 419.061249 8.0 419.069916 13.0 419.075684 11.0 419.081482 13.0 419.08725 9.0 419.093018 9.0 419.101715 3.0 426.011169 4.0 426.025726 3.0 426.037384 3.0 435.695618 4.0 435.701538 3.0 435.710358 4.0 435.725098 3.0 437.046265 9.0 437.090546 513.0 437.123016 25.0 437.152527 3.0 455.080841 7.0 455.083862 7.0 455.089874 20.0 455.10495 16.0 455.119995 4.0 499.029297 3.0 499.045044 3.0 517.006287 4.0 517.019104 8.0 517.025574 12.0 517.048035 42.0 517.054443 54.0 517.073669 33.0 517.080139 14.0 517.089722 7.0 528.039246 3.0 528.045715 4.0 528.055481 3.0 528.065186 6.0 542.054199 4.0 542.080505 8.0 542.087097 3.0 686.184692 4.0 704.177246 3.0 704.1922 3.0 766.1297 3.0 766.172729 4.0 781.634155 3.0 781.65387 7.0 781.669678 7.0 781.677551 4.0 781.681519 4.0 781.689392 5.0 781.693359 5.0 781.701233 3.0 781.709106 3.0 784.067261 6.0 784.075195 4.0 784.094971 41.0 784.158203 1215.0 784.221436 36.0 784.22937 15.0 784.257019 4.0 784.284729 3.0 785.087463 3.0 785.099365 3.0 785.103271 3.0 785.115173 3.0 785.123047 3.0 785.138916 6.0 785.154724 8.0 785.166565 7.0 785.1745 6.0 785.269409 4.0 788.599976 5.0 788.611816 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720733 PEPMASS=190.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-METHIONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CCSC)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720733 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720733 SCANS=411 56.054989 20.0 57.032661 20.0 57.03373 20.0 57.03479 20.0 57.037991 51.0 57.041191 51.0 57.04332 20.0 57.04546 20.0 58.033852 20.0 58.03492 20.0 58.998192 20.0 71.050873 31.0 72.007217 20.0 72.008423 20.0 72.009613 20.0 72.013206 31.0 72.014412 31.0 72.949471 21.0 78.962227 21.0 83.789513 21.0 84.045563 230.0 84.049454 260.0 84.057213 31.0 84.059799 20.0 98.058228 71.0 98.06102 82.0 98.06382 102.0 98.065224 102.0 98.069412 51.0 98.074997 20.0 98.076401 20.0 100.040642 31.0 100.042061 31.0 112.037758 71.0 112.039253 71.0 112.042236 61.0 112.043732 61.0 112.049713 31.0 116.586746 21.0 132.74736 21.0 142.050842 521.0 142.05925 177.0 142.065994 21.0 142.11647 11.0 143.04866 21.0 143.060486 21.0 143.628387 21.0 145.720337 21.0 146.325943 21.0 147.66954 21.0 147.715866 21.0 148.031738 43.0 148.042038 687.0 148.045486 772.0 148.06781 11.0 148.074677 11.0 148.084991 11.0 148.189804 11.0 148.359985 11.0 149.982468 11.0 154.769318 21.0 156.67897 21.0 172.038651 21.0 189.458679 21.0 189.466446 21.0 190.055695 595.0 190.067368 104.0 190.073212 11.0 190.080994 11.0 191.057358 20.0 193.390411 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720734 PEPMASS=337.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-?-D-RIBOFURANOSYL 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=65110 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720734 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720734 SCANS=412 62.965279 17.0 62.967522 10.0 62.968639 10.0 62.970879 10.0 62.978729 7.0 62.980961 7.0 78.71405 14.0 78.717796 17.0 78.721573 7.0 78.722816 7.0 78.724068 7.0 78.766663 7.0 78.771683 7.0 78.851883 7.0 78.949692 8.0 78.960983 1523.0 78.977287 31.0 78.981056 27.0 78.983566 17.0 78.986076 20.0 78.988579 25.0 78.991089 18.0 78.994858 10.0 78.996109 10.0 79.00238 8.0 79.019951 9.0 79.024971 10.0 79.042542 7.0 79.050072 10.0 79.056351 10.0 79.63858 7.0 80.022034 7.0 80.02581 7.0 80.027077 7.0 80.26088 7.0 80.276062 7.0 80.28997 7.0 81.35479 7.0 82.040001 10.0 82.041283 10.0 82.045113 10.0 96.662491 7.0 96.669434 14.0 96.961128 14.0 96.970863 353.0 96.980591 35.0 96.983383 21.0 96.987549 10.0 96.990334 7.0 97.000061 10.0 97.007011 7.0 97.162804 4.0 107.013367 10.0 107.033813 10.0 107.036728 10.0 107.041107 7.0 107.042572 7.0 108.017532 17.0 108.020462 20.0 108.023399 37.0 120.96994 7.0 124.654167 7.0 125.048523 194.0 125.05484 61.0 125.062737 10.0 125.076942 10.0 138.976807 10.0 150.971283 14.0 150.976486 51.0 150.97995 54.0 150.983429 54.0 150.986893 24.0 192.988174 14.0 192.994049 10.0 210.982712 7.0 210.990906 24.0 210.99501 48.0 211.00116 65.0 211.013474 7.0 211.025772 7.0 294.039459 7.0 294.044312 14.0 294.049133 24.0 294.053986 27.0 320.02182 10.0 335.971985 7.0 335.997864 7.0 336.681366 7.0 337.02597 14.0 337.054474 536.0 337.059662 550.0 337.093353 14.0 337.272217 4.0 340.559875 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720735 PEPMASS=606.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) INCHIAUX=LFTYTUAZOPRMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720735 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720735 SCANS=413 62.9608 20.0 62.963039 20.0 62.965279 31.0 62.969761 20.0 77.823547 32.0 78.719063 31.0 78.721573 22.0 78.722816 22.0 78.876953 22.0 78.960983 1591.0 78.978554 48.0 78.991089 20.0 78.997368 26.0 79.051331 20.0 79.868027 20.0 91.854843 21.0 96.680527 21.0 96.681923 21.0 96.969467 350.0 96.972252 414.0 96.976433 117.0 96.980591 53.0 96.991707 21.0 100.275177 21.0 102.888878 21.0 111.009079 31.0 111.01503 127.0 111.018013 178.0 111.020981 291.0 111.023956 272.0 111.0299 53.0 111.032883 21.0 111.040314 11.0 113.077179 11.0 119.987534 20.0 120.973053 20.0 136.970352 20.0 138.97847 20.0 138.983459 20.0 142.923752 20.0 146.982422 20.0 146.985855 20.0 146.989273 20.0 150.976486 31.0 150.978226 31.0 150.983429 32.0 150.988632 31.0 151.078842 21.0 156.898163 22.0 158.429703 52.0 158.74614 22.0 158.925842 2021.0 158.943634 45.0 158.947205 45.0 158.952545 20.0 158.986359 20.0 159.102081 23.0 159.424545 11.0 161.983688 20.0 161.996262 41.0 162.977005 51.0 162.980606 82.0 166.046097 20.0 174.9655 20.0 174.969238 71.0 174.9767 123.0 174.9823 123.0 174.986038 92.0 174.989777 92.0 174.999115 21.0 175.87233 21.0 176.918564 21.0 176.926071 187.0 176.935455 393.0 176.939209 332.0 176.950485 31.0 176.954239 31.0 180.99202 20.0 192.986206 31.0 192.990128 51.0 192.994049 51.0 192.996017 51.0 193.001892 20.0 210.988861 31.0 210.99501 51.0 211.00322 61.0 211.007324 20.0 211.011414 31.0 211.015518 31.0 240.025742 20.0 240.030121 20.0 240.038864 20.0 243.998581 20.0 246.011627 20.0 246.018265 51.0 254.941559 20.0 254.94606 51.0 254.950577 20.0 254.957336 20.0 260.942993 61.0 260.94754 51.0 260.952118 112.0 260.956665 133.0 260.961243 112.0 260.968079 61.0 260.977203 20.0 261.999908 20.0 262.006775 20.0 262.013611 20.0 262.0159 20.0 262.018188 20.0 264.012329 31.0 264.019226 102.0 264.023804 102.0 264.028381 112.0 264.03299 174.0 264.037567 72.0 266.908142 21.0 272.078461 21.0 272.122711 21.0 272.749512 21.0 272.882416 21.0 272.91507 21.0 272.945374 384.0 272.959381 1208.0 272.973358 241.0 272.985046 55.0 273.022369 11.0 273.549774 11.0 274.059021 11.0 274.143158 11.0 275.142151 11.0 279.743896 11.0 280.013123 31.0 280.020203 41.0 280.022583 41.0 280.029663 31.0 280.048553 20.0 281.863495 21.0 282.000977 21.0 282.003357 21.0 282.008087 21.0 282.010468 21.0 282.029419 511.0 282.03653 888.0 282.04129 997.0 282.065002 22.0 282.072113 21.0 282.083954 11.0 282.316376 11.0 283.102051 11.0 284.138641 20.0 286.98941 20.0 287.001373 20.0 287.003784 20.0 290.951477 20.0 290.953888 20.0 290.956268 20.0 290.96109 20.0 290.970734 71.0 290.982758 20.0 300.036896 123.0 300.041779 163.0 300.049103 214.0 300.054016 153.0 300.066223 51.0 300.071136 20.0 305.011536 245.0 305.023865 255.0 305.028809 133.0 305.036194 31.0 305.060852 20.0 307.96991 20.0 310.818054 21.0 319.994049 21.0 322.027618 21.0 323.00116 41.0 323.013855 169.0 323.031616 599.0 323.046844 84.0 323.056976 21.0 323.067139 11.0 323.145813 11.0 325.984131 20.0 343.973389 31.0 343.989105 51.0 343.99173 51.0 343.996948 61.0 344.004822 41.0 344.023132 20.0 359.972015 42.0 360.861816 20.0 361.516449 21.0 361.889648 21.0 361.975616 31.0 361.980988 62.0 361.986359 125.0 361.997101 347.0 362.002472 512.0 362.010529 440.0 362.023956 137.0 362.029327 126.0 362.037384 51.0 363.007721 11.0 380.010284 20.0 380.018524 20.0 380.021301 20.0 383.460815 22.0 383.751129 41.0 383.767731 20.0 383.770477 20.0 383.773254 20.0 384.700287 22.0 384.946747 32.0 384.97998 1551.0 384.985535 1552.0 385.101868 11.0 385.304138 12.0 386.230225 11.0 387.618683 12.0 396.066315 20.0 396.077576 20.0 399.007721 21.0 399.777924 21.0 400.31723 21.0 401.727936 31.0 402.959717 31.0 402.99939 731.0 403.007874 484.0 403.030548 43.0 403.10141 11.0 403.319702 11.0 403.920959 11.0 414.078918 20.0 465.078918 20.0 494.027283 20.0 494.033569 31.0 494.046112 41.0 494.055542 51.0 494.077484 20.0 508.073181 31.0 508.079559 51.0 508.092285 31.0 508.098633 41.0 508.105011 61.0 508.114563 31.0 508.120911 20.0 526.087952 41.0 526.097656 61.0 526.107361 82.0 526.123535 61.0 526.13324 31.0 563.078979 20.0 604.095947 20.0 604.11676 20.0 604.137573 51.0 604.144531 31.0 604.154907 41.0 604.161865 31.0 604.165344 31.0 604.17572 61.0 604.189636 20.0 604.193054 20.0 604.245117 20.0 604.498474 20.0 604.560974 24.0 605.404724 20.0 605.682678 24.0 605.99884 23.0 606.019714 20.0 606.078796 5272.0 606.123962 68.0 606.134399 14.0 606.151794 13.0 606.475037 13.0 606.56543 13.0 606.777527 14.0 607.04187 14.0 607.048828 20.0 607.080139 31.0 607.087097 20.0 607.372375 20.0 610.239075 31.0 610.256531 20.0 610.263489 20.0 611.921143 20.0 1237.399292 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720736 PEPMASS=344.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="GUANOSINE 3',5'-CYCLIC" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720736 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720736 SCANS=414 62.964161 4.0 62.9664 5.0 62.968639 8.0 62.972 2.0 65.99749 3.0 66.00322 4.0 66.005524 5.0 66.007812 10.0 66.010101 30.0 66.012398 33.0 66.018143 10.0 66.021584 4.0 66.027313 3.0 66.042221 2.0 78.009232 5.0 78.011726 9.0 78.014214 6.0 78.71405 4.0 78.719063 3.0 78.751633 2.0 78.79924 2.0 78.950943 6.0 78.959717 272.0 78.972267 15.0 78.974777 7.0 78.977287 6.0 78.978554 6.0 78.982307 4.0 78.986076 3.0 78.987328 3.0 78.997368 2.0 79.003639 2.0 79.01368 2.0 79.035011 2.0 79.04882 2.0 80.022034 4.0 80.02581 10.0 80.028343 12.0 80.033386 4.0 80.035919 2.0 80.04097 2.0 80.973244 2.0 80.975777 5.0 80.979591 3.0 80.982132 2.0 81.017708 2.0 82.037437 3.0 82.043831 5.0 82.052788 2.0 90.007896 2.0 90.010582 5.0 90.011917 5.0 90.014603 4.0 90.018623 2.0 92.02269 2.0 96.968079 17.0 96.970863 13.0 96.972252 13.0 96.975037 6.0 96.979202 3.0 96.986153 2.0 105.017647 5.0 105.020554 7.0 105.023438 5.0 105.026329 4.0 105.027779 4.0 105.029228 4.0 105.035011 2.0 106.012444 2.0 106.028419 2.0 106.029877 2.0 107.033813 12.0 107.038193 18.0 107.041107 14.0 107.045486 4.0 107.048424 3.0 107.061562 2.0 107.69059 2.0 108.011673 5.0 108.018997 35.0 108.023399 45.0 108.032204 4.0 108.038071 2.0 108.042473 2.0 120.968391 2.0 132.031036 4.0 132.034286 2.0 132.035904 2.0 132.596146 2.0 132.597763 2.0 132.601013 3.0 132.605896 2.0 132.610779 3.0 132.73436 2.0 132.892166 2.0 133.012619 312.0 133.015869 330.0 133.030533 21.0 133.037048 7.0 133.040298 4.0 133.045181 4.0 133.054962 3.0 133.067978 3.0 133.126617 3.0 133.855698 3.0 134.017456 3.0 134.027252 2.0 134.037064 3.0 134.169479 2.0 134.234894 2.0 134.513092 2.0 134.671967 2.0 134.901413 2.0 134.9785 3.0 134.981781 5.0 134.985046 6.0 134.988327 4.0 134.989975 4.0 134.993256 2.0 134.996536 2.0 137.522736 2.0 148.059219 2.0 149.034805 2.0 149.038254 2.0 149.041702 2.0 149.566086 4.0 149.571274 4.0 149.576447 4.0 149.581619 3.0 149.585083 3.0 149.856277 2.0 150.029144 28.0 150.042984 455.0 150.060272 8.0 150.068924 6.0 150.072372 2.0 150.07756 4.0 150.094864 2.0 150.134644 2.0 150.181351 2.0 150.647095 2.0 150.780533 2.0 150.981689 3.0 151.04068 2.0 151.042404 2.0 152.501572 2.0 152.60968 2.0 152.813797 2.0 153.082657 3.0 161.039978 3.0 162.975204 2.0 162.978806 3.0 162.982407 2.0 162.984207 2.0 174.04425 2.0 174.991638 2.0 175.058884 2.0 176.046494 3.0 185.044617 4.0 185.048447 2.0 185.052292 2.0 186.027222 3.0 192.055786 3.0 192.984253 4.0 192.986206 4.0 192.988174 4.0 192.990128 4.0 192.996017 8.0 192.999939 3.0 201.862137 2.0 203.05127 2.0 204.034149 2.0 204.038177 2.0 204.046249 3.0 204.054306 3.0 213.852921 2.0 228.046982 2.0 228.051239 3.0 228.055511 5.0 236.300293 2.0 246.055908 4.0 246.062546 2.0 246.064774 2.0 246.066986 2.0 327.001923 2.0 327.012115 2.0 327.022339 2.0 342.934723 2.0 342.955658 5.0 342.971344 3.0 342.981781 2.0 343.894836 2.0 344.007446 2.0 344.038849 437.0 344.067657 22.0 344.078125 7.0 344.085999 4.0 344.096466 2.0 344.099091 2.0 344.106934 2.0 344.195984 2.0 345.026733 2.0 345.037231 3.0 345.052948 2.0 345.055573 2.0 345.060822 2.0 345.233917 2.0 345.753479 2.0 348.225403 2.0 348.765656 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720737 PEPMASS=184.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=O-PHOSPHO-DL-SERINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(C(=O)O)N)OP(=O)(O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=106 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720737 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720737 SCANS=415 62.964161 20.0 62.968639 41.0 78.719063 20.0 78.72657 21.0 78.742859 21.0 78.790466 21.0 78.924606 21.0 78.959717 662.0 78.972267 33.0 78.974777 54.0 78.978554 31.0 78.989838 31.0 96.969467 133.0 96.972252 143.0 96.976433 41.0 96.979202 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720738 PEPMASS=383.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=S-(5'-ADENOSYL)-L-HOMOCYSTEINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=439155 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720738 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720738 SCANS=416 107.035271 5.0 107.044037 5.0 134.033798 5.0 134.043594 31.0 134.046875 49.0 134.05014 36.0 134.055038 20.0 134.058304 5.0 280.857117 8.0 383.101501 8.0 383.109802 13.0 383.115326 10.0 383.12085 13.0 383.12915 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720739 PEPMASS=131.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ORNITHINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C[C@@H](C(=O)O)N)CN INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720739 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720739 SCANS=417 86.977493 5.0 131.078949 36.0 131.083801 41.0 131.090256 10.0 131.091873 10.0 132.196548 5.0 132.308563 5.0 136.585663 5.0 1076.765747 5.0 1232.269897 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720740 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADENINE HYDROCHLORIDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC2=NC=NC(=C2N1)N.Cl INCHI=InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H INCHIAUX=UQVDQSWZQXDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720740 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720740 SCANS=418 53.02145 3.0 64.003479 2.0 64.006866 17.0 64.009117 19.0 64.012512 11.0 64.017029 6.0 64.02494 2.0 64.02607 2.0 65.013733 34.0 65.016006 34.0 65.018288 44.0 65.020561 28.0 65.022842 17.0 65.026253 5.0 65.028526 4.0 65.033089 3.0 65.041054 2.0 65.043327 2.0 65.0513 2.0 66.00666 7.0 66.008957 6.0 66.010101 6.0 66.013542 8.0 66.014687 8.0 66.018143 4.0 68.023247 3.0 68.027908 11.0 68.032562 4.0 68.037216 2.0 80.024551 2.0 80.027077 9.0 90.002548 2.0 90.006561 6.0 90.009239 12.0 90.011917 9.0 90.019958 2.0 90.026657 2.0 91.743927 3.0 92.015923 3.0 92.019981 13.0 92.026756 52.0 92.03894 6.0 92.041656 4.0 92.047073 3.0 92.059258 2.0 106.022614 3.0 106.025513 3.0 106.028419 4.0 106.029877 4.0 106.034233 3.0 106.701073 2.0 106.706902 2.0 106.715652 2.0 107.02359 3.0 107.038193 132.0 107.048424 14.0 107.051338 6.0 107.05426 3.0 107.05864 2.0 107.067413 3.0 107.089317 2.0 108.258293 2.0 117.017014 3.0 117.024643 3.0 132.032654 6.0 133.627136 3.0 133.632034 2.0 133.636932 2.0 133.64183 2.0 133.643463 2.0 133.646729 2.0 133.671204 2.0 134.030518 2.0 134.048508 314.0 134.063217 14.0 134.066483 8.0 134.073029 5.0 134.074661 5.0 134.086105 3.0 134.125336 2.0 134.138412 2.0 134.218536 2.0 135.165527 2.0 136.232819 2.0 136.287201 2.0 136.458649 3.0 136.504837 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720741 PEPMASS=606.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720741 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720741 SCANS=419 62.969761 21.0 78.716553 43.0 78.720306 21.0 78.959717 724.0 78.964737 383.0 78.967247 198.0 78.972267 77.0 78.976044 32.0 78.984818 20.0 78.997368 11.0 79.02372 24.0 80.860207 20.0 96.961128 31.0 96.965302 51.0 96.969467 133.0 96.972252 112.0 96.976433 71.0 96.981987 20.0 111.013542 41.0 111.019493 92.0 111.022469 123.0 111.025436 31.0 111.028419 20.0 111.031387 20.0 111.032883 20.0 111.038834 20.0 119.982887 20.0 119.985992 20.0 119.987534 20.0 119.989082 20.0 138.980133 20.0 138.985123 20.0 149.56781 21.0 150.978226 20.0 150.986893 31.0 151.014648 21.0 158.431473 21.0 158.443909 21.0 158.778168 21.0 158.913391 118.0 158.924057 878.0 158.927628 783.0 158.940079 97.0 158.993484 11.0 159.021957 11.0 159.230316 11.0 159.248123 11.0 159.859772 11.0 160.202652 11.0 161.996262 20.0 161.998062 20.0 161.999863 20.0 162.147232 31.0 162.977005 31.0 162.980606 20.0 162.984207 20.0 174.9711 20.0 174.9767 41.0 174.980438 71.0 174.984177 41.0 174.991638 41.0 176.926071 82.0 176.933578 235.0 176.937332 245.0 176.944839 82.0 176.952362 20.0 192.988174 31.0 192.992096 20.0 192.994049 20.0 210.99501 20.0 210.999115 20.0 211.00322 51.0 222.011627 51.0 222.02005 41.0 222.024246 20.0 240.01918 41.0 240.02356 51.0 240.030121 41.0 240.034485 31.0 240.049805 20.0 243.998581 20.0 246.009415 20.0 246.011627 20.0 246.016052 31.0 246.020477 41.0 254.95282 20.0 260.115845 20.0 260.945282 51.0 260.954407 61.0 260.961243 82.0 260.968079 20.0 262.004486 20.0 264.014618 41.0 264.021515 41.0 264.026093 51.0 264.028381 51.0 264.03299 61.0 264.046753 31.0 266.189056 21.0 266.945038 21.0 271.894531 21.0 272.118042 21.0 272.141327 21.0 272.882416 21.0 272.933716 42.0 272.947723 308.0 272.954712 561.0 272.957031 561.0 272.96405 403.0 272.973358 96.0 272.978027 64.0 272.982697 21.0 273.013031 11.0 273.69458 11.0 276.363525 11.0 278.135895 21.0 280.020203 21.0 280.024933 31.0 281.126892 21.0 281.143463 21.0 282.012848 21.0 282.015198 21.0 282.019958 94.0 282.03891 537.0 282.04129 537.0 282.046021 401.0 282.053131 106.0 282.057892 64.0 282.062622 21.0 282.076843 31.0 282.650909 11.0 283.18045 11.0 290.973145 20.0 300.031982 51.0 300.036896 41.0 300.049103 112.0 300.058899 123.0 300.068665 31.0 304.994293 20.0 305.001678 31.0 305.006622 71.0 305.016479 92.0 305.021423 71.0 305.031281 61.0 323.008789 31.0 323.016388 123.0 323.018921 123.0 323.024017 153.0 323.029083 194.0 323.034149 163.0 323.041779 51.0 323.044312 51.0 323.05191 31.0 341.983795 20.0 343.978638 31.0 343.989105 31.0 343.994354 20.0 343.999573 31.0 344.002197 31.0 344.007446 20.0 361.970245 20.0 361.980988 31.0 361.997101 123.0 362.002472 214.0 362.010529 225.0 362.0159 133.0 362.021271 71.0 362.026642 41.0 362.034698 31.0 383.502289 21.0 383.776031 21.0 384.949524 31.0 384.952301 31.0 384.960602 54.0 384.968903 273.0 384.985535 825.0 384.991058 782.0 385.004913 229.0 385.018768 54.0 385.112946 11.0 385.354004 11.0 387.518646 11.0 394.410431 21.0 402.968201 31.0 402.979553 72.0 402.988037 226.0 402.996552 247.0 403.016388 52.0 403.02771 20.0 483.112274 20.0 494.049255 20.0 508.066833 20.0 508.079559 31.0 508.092285 20.0 508.108185 41.0 508.117737 20.0 526.100891 31.0 526.107361 41.0 526.117065 61.0 604.141052 31.0 604.151428 20.0 604.154907 20.0 604.158386 20.0 604.165344 20.0 604.17572 20.0 605.502014 20.0 605.99884 23.0 606.019714 22.0 606.078796 2850.0 606.106567 361.0 606.113525 149.0 606.120483 62.0 606.123962 62.0 606.148315 23.0 606.593262 13.0 607.101013 12.0 610.253052 20.0 728.505798 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720742 PEPMASS=579.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHOGLUCURONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O INCHI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 INCHIAUX=HDYANYHVCAPMJV-LXQIFKJMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720742 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720742 SCANS=420 78.954712 8.0 78.957222 16.0 78.960983 33.0 78.968513 6.0 78.972267 4.0 96.965302 6.0 96.972252 8.0 96.979202 4.0 111.01503 8.0 111.020981 12.0 111.023956 10.0 111.031387 4.0 111.037338 4.0 138.976807 4.0 150.97995 4.0 158.424362 4.0 158.909821 6.0 158.916946 16.0 158.924057 43.0 158.932968 14.0 158.936523 12.0 158.945419 6.0 176.935455 6.0 192.986206 4.0 210.99707 8.0 211.009369 4.0 254.977615 6.0 254.979874 6.0 254.984375 6.0 254.988892 14.0 254.99115 14.0 254.995651 14.0 255.002411 10.0 272.940704 6.0 272.943054 6.0 272.950043 16.0 272.96405 14.0 290.96109 6.0 290.968323 6.0 305.011536 6.0 305.016479 14.0 305.023865 12.0 305.031281 4.0 323.006256 6.0 323.018921 14.0 323.029083 27.0 323.034149 25.0 323.041779 12.0 323.046844 4.0 323.049377 4.0 384.963379 4.0 384.974457 18.0 384.982758 8.0 384.988312 6.0 384.993835 8.0 385.002136 6.0 402.971039 20.0 402.982391 25.0 402.990875 47.0 402.996552 49.0 402.99939 49.0 403.005066 37.0 403.01355 10.0 403.016388 10.0 403.019226 10.0 403.02771 6.0 403.081573 4.0 578.991333 10.0 579.001526 18.0 579.011719 27.0 579.015137 27.0 579.021912 49.0 579.028748 55.0 579.035522 55.0 579.049133 33.0 579.055908 16.0 579.066101 14.0 579.072876 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720743 PEPMASS=155.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(C(=O)NC(=O)N1)C(=O)O INCHI=InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=ZXYAAVBXHKCJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720743 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720743 SCANS=421 65.99749 5.0 65.999779 8.0 68.017433 49.0 68.027908 4.0 68.030243 4.0 111.01503 2.0 111.019493 7.0 111.025436 6.0 111.031387 2.0 112.000397 2.0 112.006378 3.0 112.009369 2.0 155.006516 26.0 155.010025 29.0 155.015305 16.0 155.018814 9.0 155.022324 4.0 155.025848 2.0 155.043427 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720744 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=S-HEXYL-GLUTATHIONE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=97536 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720744 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720744 SCANS=422 58.030621 92.0 58.032768 56.0 58.03492 51.0 58.03923 20.0 58.04245 10.0 58.04353 10.0 58.045681 15.0 58.052132 10.0 66.03878 10.0 66.045662 10.0 68.050034 10.0 68.053528 10.0 70.028816 10.0 71.015167 10.0 71.016373 10.0 72.009613 15.0 74.024109 107.0 74.026543 107.0 74.030182 66.0 74.033821 31.0 74.036247 15.0 74.038681 15.0 81.044388 31.0 81.046944 10.0 81.057098 10.0 82.027206 10.0 82.031036 26.0 82.033607 26.0 84.045563 10.0 84.048149 10.0 85.038551 10.0 86.020348 15.0 86.024277 61.0 86.026894 51.0 86.062248 15.0 86.06749 10.0 87.053871 26.0 87.055191 26.0 87.057823 20.0 87.059143 20.0 87.061783 26.0 87.064407 15.0 88.037933 10.0 88.040581 10.0 94.031036 10.0 96.049988 10.0 97.037613 15.0 97.040382 26.0 97.043167 10.0 97.045937 10.0 98.752831 10.0 99.054688 112.0 99.057503 143.0 99.063118 51.0 99.067329 20.0 101.074074 31.0 101.076897 20.0 102.05146 15.0 102.057167 51.0 102.06144 10.0 102.064293 10.0 102.06572 10.0 107.055717 10.0 107.057182 10.0 107.067413 10.0 108.048347 10.0 108.049812 10.0 109.035233 15.0 109.039658 36.0 109.042603 31.0 109.045547 36.0 109.07946 20.0 110.025124 10.0 111.0299 15.0 111.035851 10.0 111.038834 10.0 111.053703 10.0 111.056679 26.0 111.059647 10.0 111.061142 10.0 112.037758 15.0 112.039253 15.0 112.043732 15.0 117.064346 10.0 117.067413 36.0 117.071983 112.0 117.073517 112.0 117.076569 133.0 117.084213 26.0 117.087273 20.0 117.090317 10.0 123.050102 10.0 123.051666 10.0 123.056374 26.0 123.061073 10.0 123.065773 10.0 124.076393 10.0 125.032738 20.0 125.037483 26.0 125.043793 10.0 126.041893 20.0 126.043472 20.0 126.045052 20.0 126.048233 15.0 126.052979 20.0 127.043953 26.0 127.047127 41.0 127.050323 41.0 127.055077 46.0 127.663681 10.0 127.665283 10.0 128.021225 10.0 128.035599 443.0 128.041992 167.0 128.049973 26.0 130.051407 10.0 135.049026 20.0 135.052307 56.0 135.055588 87.0 135.063797 26.0 137.064545 10.0 137.071152 31.0 137.076111 15.0 137.077774 15.0 137.087677 10.0 138.059647 15.0 139.015076 10.0 139.083328 10.0 141.061554 20.0 141.066574 36.0 141.073288 15.0 141.076645 15.0 142.003738 10.0 142.294922 10.0 142.603256 11.0 143.026718 10.0 143.046982 729.0 145.058182 46.0 145.063278 36.0 145.071777 20.0 146.040894 51.0 146.044312 56.0 146.047714 97.0 149.070999 20.0 149.074448 26.0 149.07962 15.0 152.053864 10.0 153.058212 20.0 153.061707 31.0 153.06694 71.0 153.073929 31.0 153.080917 10.0 155.083862 26.0 155.087372 10.0 165.067032 15.0 166.091583 31.0 166.095215 36.0 166.098862 26.0 166.102493 31.0 166.10614 20.0 167.035355 10.0 167.039001 26.0 167.040817 26.0 167.042648 26.0 167.046295 41.0 167.051773 31.0 167.073669 20.0 167.080963 66.0 167.082794 66.0 167.088272 56.0 167.099213 15.0 170.024414 15.0 170.028107 20.0 170.031784 20.0 170.035461 36.0 170.039139 20.0 171.029129 10.0 171.036514 15.0 171.042053 20.0 171.045746 41.0 171.049438 15.0 175.053268 15.0 178.48616 10.0 178.489944 10.0 179.0392 82.0 179.044876 163.0 179.048645 168.0 179.059982 26.0 179.067535 10.0 180.032272 10.0 181.060394 41.0 181.066086 31.0 181.069885 15.0 184.102905 26.0 184.108658 15.0 184.12207 15.0 185.050369 20.0 185.054214 26.0 185.05806 31.0 185.06189 20.0 192.069489 15.0 192.071442 15.0 192.073395 15.0 192.075348 15.0 192.083176 31.0 192.087097 15.0 192.08905 15.0 193.056824 15.0 196.073547 10.0 197.047318 10.0 197.051285 26.0 197.055252 26.0 197.063171 31.0 197.067139 15.0 204.104721 10.0 210.071198 10.0 210.08757 219.0 210.09166 204.0 211.072937 10.0 228.089615 15.0 228.091751 15.0 228.096008 26.0 228.106674 15.0 236.061646 10.0 236.063812 10.0 236.076828 10.0 254.056473 10.0 254.07222 199.0 254.081223 291.0 254.094727 31.0 254.103729 10.0 261.114044 15.0 261.118622 41.0 261.123169 41.0 261.130035 41.0 261.134583 36.0 272.073792 51.0 272.078461 102.0 272.085449 163.0 272.090088 189.0 272.094757 189.0 272.108734 20.0 272.113373 10.0 372.142242 26.0 372.147705 51.0 372.153137 71.0 372.161316 112.0 372.169464 87.0 372.180359 15.0 372.319275 10.0 390.018219 11.0 390.06842 10.0 390.1409 26.0 390.168793 907.0 390.174377 881.0 390.182739 432.0 390.205048 31.0 390.210632 15.0 390.255249 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720745 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-ALANINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H](C(=O)O)NC(=O)C INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=88064 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720745 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720745 SCANS=423 58.0317 7.0 61.992249 10.0 61.99892 7.0 88.040581 177.0 88.060448 7.0 130.044968 7.0 130.049789 24.0 130.051407 24.0 130.054626 24.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720746 PEPMASS=144.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-GUANIDINO-BUTANOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)CN=C(N)N INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=500 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720746 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720746 SCANS=424 54.021179 2.0 54.022209 2.0 54.02636 3.0 55.031288 2.0 55.034431 2.0 58.04245 4.0 81.043121 3.0 81.045662 6.0 81.050743 4.0 81.053291 3.0 83.053261 3.0 83.062271 40.0 83.064842 31.0 83.067413 27.0 83.071274 9.0 83.073837 5.0 83.076424 3.0 83.077713 3.0 83.082863 2.0 84.042976 4.0 84.04686 9.0 84.050743 3.0 84.053329 2.0 102.045753 2.0 102.054314 132.0 102.057167 138.0 102.072853 6.0 102.077133 5.0 102.082832 2.0 102.098534 2.0 102.105659 2.0 102.151314 2.0 102.175568 2.0 103.16687 2.0 127.050323 2.0 127.053497 5.0 127.058273 2.0 144.068619 3.0 144.078781 11.0 144.083862 6.0 144.08725 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720747 PEPMASS=375.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=RIBOFLAVIN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=493570 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720747 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720747 SCANS=425 59.011211 3.0 59.013371 3.0 59.016628 10.0 59.019878 4.0 59.02314 3.0 89.020859 3.0 101.028648 3.0 119.033783 3.0 130.062668 3.0 130.065887 5.0 144.0737 7.0 144.080475 23.0 144.090637 9.0 145.071777 3.0 145.076889 3.0 145.080276 6.0 157.075043 7.0 157.078583 8.0 157.082123 4.0 157.083893 4.0 168.062317 3.0 168.065979 3.0 168.073288 5.0 169.059372 10.0 169.06488 13.0 169.068558 12.0 169.072235 12.0 169.077728 20.0 170.066757 5.0 170.068604 5.0 170.072281 7.0 170.077805 6.0 183.079559 6.0 183.083374 3.0 183.087189 3.0 184.087585 43.0 184.091415 43.0 184.102905 3.0 184.104828 3.0 185.06958 8.0 185.071503 8.0 185.075333 8.0 196.071564 4.0 196.075516 5.0 196.077499 5.0 196.081451 6.0 196.085403 3.0 197.051285 18.0 197.059204 49.0 197.067139 30.0 197.075073 4.0 197.077042 4.0 198.067215 52.0 198.071198 45.0 198.081131 10.0 198.085098 5.0 211.079102 3.0 211.101654 3.0 211.411499 4.0 212.085297 270.0 212.10379 17.0 212.10791 6.0 214.069748 3.0 223.060394 3.0 223.064606 5.0 223.068832 4.0 223.079376 4.0 224.069366 3.0 224.07782 6.0 224.082047 6.0 224.088379 5.0 224.092606 3.0 228.078964 4.0 240.041046 3.0 240.045425 4.0 240.056366 33.0 240.06073 53.0 240.067291 63.0 240.08699 5.0 241.052612 7.0 241.072327 161.0 241.076721 141.0 241.094254 11.0 242.081665 4.0 254.087982 3.0 254.092468 4.0 254.09697 4.0 254.099228 4.0 254.270279 3.0 254.272537 3.0 254.277039 3.0 254.283783 5.0 254.290543 7.0 254.295044 6.0 254.299545 6.0 254.304047 3.0 255.054276 3.0 255.063293 7.0 255.090347 985.0 255.121918 12.0 255.203094 3.0 255.575348 3.0 256.087921 4.0 256.092438 3.0 256.096954 6.0 256.101471 4.0 256.103729 4.0 256.108246 3.0 256.5354 3.0 257.096466 7.0 257.101013 6.0 257.10553 10.0 257.110046 6.0 257.112305 6.0 258.240845 3.0 258.259003 3.0 259.219543 3.0 267.081146 4.0 267.083466 4.0 267.085754 4.0 267.090393 5.0 296.090973 3.0 357.122467 3.0 375.094727 3.0 375.100189 3.0 375.108398 20.0 375.113861 48.0 375.133026 143.0 375.138489 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720748 PEPMASS=322.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CMP [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=6131 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720748 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720748 SCANS=426 59.017712 10.0 62.9608 10.0 62.964161 14.0 62.965279 14.0 62.9664 14.0 62.968639 20.0 62.970879 14.0 67.030243 10.0 67.032547 17.0 67.034859 17.0 67.038322 14.0 67.042953 7.0 67.056824 7.0 78.715302 20.0 78.717796 17.0 78.720306 10.0 78.724068 11.0 78.749123 8.0 78.767906 8.0 78.960983 1943.0 78.972267 101.0 78.976044 56.0 78.979797 51.0 78.983566 14.0 78.986076 19.0 78.993599 12.0 78.998619 12.0 79.001129 9.0 79.003639 17.0 79.007401 7.0 79.02121 7.0 79.047562 7.0 79.057602 11.0 79.088989 7.0 79.094009 7.0 79.119133 7.0 79.438393 7.0 79.583153 7.0 79.585678 7.0 79.83271 7.0 81.813828 7.0 94.032402 7.0 96.670807 7.0 96.690247 7.0 96.961128 18.0 96.970863 418.0 96.980591 50.0 96.983383 28.0 96.987549 14.0 96.990334 7.0 96.991707 7.0 96.993103 7.0 97.02787 7.0 101.021561 7.0 101.02581 14.0 101.027229 14.0 110.031052 20.0 110.035492 48.0 110.038452 54.0 110.042892 10.0 110.044373 10.0 113.02314 10.0 136.035156 10.0 136.0401 7.0 136.041748 7.0 138.97348 34.0 138.980133 78.0 138.990112 14.0 150.973022 17.0 150.97995 31.0 150.988632 10.0 163.070724 7.0 168.99147 7.0 181.054688 10.0 181.058487 10.0 181.062286 17.0 186.873459 7.0 192.986206 10.0 192.990128 7.0 192.992096 7.0 192.996017 7.0 210.99501 31.0 210.99707 31.0 211.005264 44.0 211.013474 14.0 211.021667 7.0 279.021851 7.0 279.0242 7.0 279.0289 17.0 279.03598 20.0 279.04306 20.0 279.047791 20.0 279.05249 10.0 279.05957 7.0 321.017609 10.0 321.02774 7.0 321.030273 7.0 321.032806 7.0 321.179504 7.0 321.789551 7.0 322.047882 524.0 322.073242 27.0 322.083374 7.0 322.085907 7.0 322.174591 4.0 323.011322 7.0 323.016388 7.0 323.024017 10.0 323.029083 10.0 323.031616 10.0 323.039215 14.0 323.041779 14.0 323.046844 7.0 323.054443 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720749 PEPMASS=250.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5'-DEOXYADENOSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=439182 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720749 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720749 SCANS=427 53.026588 3.0 65.017151 3.0 65.021698 3.0 66.414452 3.0 73.688042 3.0 74.407204 3.0 78.971024 3.0 82.042557 3.0 88.986229 3.0 92.025398 10.0 107.030891 7.0 107.033813 7.0 107.036728 17.0 107.044037 3.0 134.002747 3.0 134.023987 3.0 134.028885 3.0 134.041962 41.0 134.046875 37.0 134.053406 20.0 134.059952 7.0 134.061584 7.0 134.091003 3.0 135.052307 3.0 135.131073 3.0 135.374054 3.0 135.761978 3.0 135.811325 3.0 135.888657 3.0 136.501526 3.0 138.283676 3.0 166.991562 3.0 234.104935 3.0 250.084839 3.0 250.087067 3.0 250.08931 3.0 250.093765 10.0 250.098236 14.0 250.12056 3.0 402.789703 3.0 853.223755 3.0 1030.858154 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720750 PEPMASS=194.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUCOSAMINATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=73563 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720750 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720750 SCANS=428 50.004391 4.0 50.01038 2.0 55.02919 2.0 56.99749 3.0 56.999619 2.0 57.00708 2.0 58.006969 2.0 58.01342 2.0 58.841068 2.0 59.014462 54.0 59.016628 62.0 59.020969 50.0 59.02314 22.0 59.02747 14.0 59.02964 3.0 59.031811 7.0 59.035069 3.0 59.036152 3.0 59.038319 3.0 59.04483 3.0 59.052422 3.0 59.053509 3.0 60.06673 2.0 62.961922 2.0 66.034187 2.0 66.036484 3.0 66.03878 4.0 66.045662 2.0 68.010437 4.0 68.013931 3.0 68.016273 6.0 68.017433 6.0 68.019753 8.0 68.022087 4.0 68.025574 2.0 70.030006 7.0 70.033546 10.0 70.038277 2.0 70.041817 4.0 71.015167 17.0 71.017548 11.0 71.027069 2.0 73.029068 2.0 73.030281 2.0 73.79715 3.0 73.802002 3.0 73.804428 2.0 73.805641 2.0 73.815353 2.0 73.817772 2.0 73.875999 2.0 74.026543 235.0 74.038681 17.0 74.042328 7.0 74.044746 5.0 74.047188 3.0 74.049606 3.0 74.052048 2.0 74.055687 2.0 74.060547 2.0 74.061768 2.0 74.062981 2.0 74.071487 2.0 74.072701 2.0 74.076347 3.0 74.47541 2.0 74.864563 2.0 75.013649 2.0 75.029549 2.0 76.972809 2.0 78.034172 2.0 78.035423 2.0 78.03791 3.0 78.040413 4.0 78.054123 2.0 78.955963 4.0 78.958473 5.0 78.960983 5.0 78.962227 5.0 82.028488 3.0 82.02977 3.0 82.033607 2.0 82.036163 2.0 82.037437 2.0 84.009331 2.0 84.02227 3.0 84.045563 7.0 84.049454 5.0 86.019043 5.0 86.025581 25.0 86.028214 33.0 86.032143 9.0 86.034752 3.0 86.036057 3.0 86.038681 2.0 89.019524 2.0 89.022186 5.0 89.024857 9.0 89.027519 9.0 89.030182 4.0 89.032837 3.0 96.044449 2.0 98.021881 12.0 98.024681 20.0 98.027473 13.0 98.030273 15.0 98.033073 3.0 98.035858 4.0 98.038658 2.0 98.041451 2.0 98.047043 3.0 100.036407 2.0 100.042061 2.0 101.021561 2.0 101.024391 3.0 101.027229 3.0 101.031487 3.0 119.032227 4.0 119.033783 4.0 119.036858 2.0 119.03994 4.0 128.03241 15.0 128.035599 15.0 128.037201 15.0 128.041992 4.0 128.046783 2.0 132.906815 2.0 135.288651 2.0 140.028931 3.0 140.035614 2.0 147.894363 2.0 148.896957 2.0 158.035461 4.0 158.039017 6.0 158.046112 17.0 158.051437 6.0 176.052109 3.0 176.057724 4.0 176.059601 4.0 176.063339 3.0 193.457169 2.0 193.903152 2.0 194.048645 2.0 194.056519 21.0 194.068314 96.0 194.082077 10.0 195.070633 3.0 264.864014 2.0 264.868622 3.0 280.866577 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720751 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-D-GALACTOSAMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=84265 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720751 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720751 SCANS=429 58.032768 10.0 58.038151 10.0 59.018799 10.0 59.03941 10.0 71.016373 10.0 74.956192 10.0 76.964127 10.0 100.03923 10.0 100.040642 10.0 129.953217 10.0 133.05658 10.0 201.966446 10.0 219.992706 10.0 280.861847 10.0 307.979797 10.0 908.166382 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720752 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-GLUTAMIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720752 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720752 SCANS=430 52.022911 31.0 54.03363 31.0 54.036739 61.0 54.038818 61.0 54.041931 20.0 54.047119 20.0 54.048161 20.0 56.056042 20.0 58.028469 61.0 58.032768 102.0 58.035999 82.0 58.038151 51.0 58.03923 51.0 58.04245 20.0 58.054279 20.0 59.011211 41.0 59.015541 123.0 59.017712 153.0 59.019878 82.0 59.022049 82.0 59.025311 41.0 59.02747 31.0 74.022903 20.0 74.026543 41.0 74.028969 31.0 84.042976 31.0 84.045563 41.0 84.049454 20.0 85.03334 20.0 98.026077 31.0 98.059624 20.0 98.06382 20.0 98.065224 20.0 100.042061 20.0 100.044884 20.0 100.075951 92.0 100.077362 92.0 100.080177 113.0 100.091476 31.0 100.86412 21.0 101.663933 21.0 101.753616 21.0 102.052887 268.0 102.057167 526.0 102.06572 86.0 102.068573 32.0 102.071426 43.0 102.082832 21.0 102.121353 11.0 102.777206 11.0 105.674026 20.0 126.049812 20.0 126.051392 20.0 126.052979 20.0 126.056152 31.0 126.057732 31.0 126.062492 51.0 128.018036 21.0 128.035599 567.0 128.04039 316.0 128.051575 32.0 128.078735 11.0 144.060135 51.0 144.068619 153.0 144.075394 71.0 144.082169 31.0 146.040894 31.0 146.044312 102.0 146.049423 31.0 146.051132 31.0 146.057953 20.0 170.035461 31.0 170.040985 71.0 170.044662 51.0 170.048355 112.0 170.052032 71.0 170.059402 20.0 188.046707 20.0 188.054459 174.0 188.058334 184.0 188.064133 174.0 188.071884 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720753 PEPMASS=163.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="2,4-DIHYDROXYPTERIDINE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN=C2C(=N1)C(=O)NC(=O)N2 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=10250 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720753 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720753 SCANS=431 50.007389 15.0 50.00938 10.0 64.010246 10.0 65.017151 10.0 92.02269 15.0 92.026756 20.0 101.783524 10.0 120.012283 15.0 120.016922 56.0 120.020012 92.0 120.023102 51.0 120.026199 46.0 120.030838 31.0 120.037033 10.0 120.038567 10.0 162.510559 10.0 162.523148 15.0 163.009445 15.0 163.020248 227.0 163.027466 444.0 163.034683 119.0 163.043686 20.0 163.049103 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720754 PEPMASS=347.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INOSINE 5'-MONOPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720754 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720754 SCANS=432 62.967522 20.0 65.01487 20.0 65.019417 20.0 65.020561 20.0 65.031937 31.0 66.012398 31.0 78.94593 21.0 78.960983 516.0 78.968513 97.0 78.972267 21.0 78.976044 32.0 92.02269 61.0 92.025398 92.0 92.028107 41.0 92.033524 41.0 96.96669 82.0 96.969467 123.0 96.972252 92.0 96.976433 20.0 96.977814 20.0 135.029343 153.0 135.034271 133.0 135.042465 31.0 150.974747 20.0 193.001892 20.0 210.992966 31.0 210.99501 31.0 210.99707 31.0 211.00322 51.0 211.007324 20.0 211.011414 20.0 347.022522 41.0 347.027771 92.0 347.033051 153.0 347.040924 184.0 347.056702 61.0 347.06723 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720755 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-PANTOTHENIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720755 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720755 SCANS=433 59.015541 31.0 59.018799 41.0 59.020969 31.0 59.02422 31.0 70.830887 20.0 71.012787 41.0 71.015167 71.0 71.016373 71.0 71.018738 61.0 71.024689 20.0 71.028259 42.0 71.03064 21.0 71.040154 21.0 71.044907 64.0 71.052063 500.0 71.058006 173.0 71.061577 54.0 71.065147 33.0 71.072289 20.0 71.073479 20.0 71.078239 23.0 71.104424 20.0 71.601692 11.0 72.004822 20.0 72.008423 20.0 72.009613 20.0 72.01561 20.0 72.019203 20.0 72.044357 20.0 72.051552 20.0 72.617058 21.0 81.017708 21.0 87.769241 21.0 88.022034 21.0 88.041901 481.0 88.052498 75.0 88.055153 32.0 88.555283 11.0 89.047501 20.0 98.06102 20.0 99.03923 41.0 99.042038 61.0 99.047661 163.0 99.050468 51.0 99.053284 51.0 99.068733 20.0 102.129913 21.0 116.037117 20.0 116.043213 20.0 116.067543 41.0 116.070587 51.0 116.072113 51.0 116.076668 61.0 116.082764 20.0 129.05838 31.0 144.10759 21.0 145.641953 21.0 145.710114 21.0 145.725449 21.0 146.076721 241.0 146.081848 637.0 146.09549 63.0 146.100616 20.0 146.14328 11.0 149.031357 11.0 150.297287 21.0 218.097656 195.0 218.103912 289.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720756 PEPMASS=172.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ANILINE-2-SULFONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)N)S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720756 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720756 SCANS=434 56.984699 10.0 63.96283 31.0 63.966209 31.0 63.969601 20.0 63.974121 10.0 79.706627 10.0 79.709137 46.0 79.712929 41.0 79.716713 26.0 79.723007 15.0 79.758308 14.0 79.822617 14.0 79.909668 13.0 79.915977 13.0 79.958893 6748.0 79.974037 123.0 79.97657 81.0 79.980347 46.0 79.984154 59.0 79.98793 10.0 79.991722 54.0 79.996773 35.0 80.001823 35.0 80.006866 8.0 80.024551 10.0 80.033386 10.0 80.06118 10.0 80.071281 10.0 80.077599 10.0 80.092758 10.0 80.109177 10.0 80.144569 10.0 80.729523 10.0 80.735863 10.0 80.836098 10.0 80.8526 10.0 80.951637 10.0 80.959267 10.0 80.964348 26.0 80.968147 41.0 80.97451 10.0 81.032951 15.0 81.046944 10.0 81.142281 10.0 81.18425 10.0 81.204613 15.0 81.529327 10.0 81.600723 10.0 81.928787 10.0 81.931343 10.0 81.937737 15.0 82.435593 10.0 83.104729 10.0 91.019241 10.0 91.020592 10.0 91.025978 10.0 92.048424 10.0 92.055199 10.0 107.032349 66.0 107.036728 138.0 107.03965 194.0 107.044037 61.0 107.046951 36.0 107.049873 20.0 107.060097 10.0 107.711098 10.0 107.716957 10.0 107.791687 10.0 108.033669 10.0 108.038071 37.0 108.042473 274.0 108.048347 374.0 108.05275 111.0 108.060081 16.0 108.063019 11.0 108.068893 10.0 108.136414 10.0 108.879028 10.0 109.05587 10.0 156.684265 10.0 171.452164 11.0 171.461411 15.0 171.463257 15.0 171.465118 15.0 171.472504 36.0 171.476196 36.0 171.479904 10.0 171.483597 16.0 171.570496 16.0 171.786911 11.0 171.864639 11.0 172.007172 3190.0 172.029388 24.0 172.034943 18.0 172.055313 13.0 172.0979 6.0 172.24794 6.0 172.416595 6.0 172.440689 6.0 172.555649 10.0 172.999146 15.0 173.008423 20.0 173.015854 15.0 173.021423 10.0 173.246185 10.0 173.593826 15.0 173.608719 15.0 173.727783 10.0 173.932526 10.0 173.999557 15.0 174.062866 10.0 174.590363 10.0 174.595963 10.0 174.980438 10.0 176.033371 10.0 176.768372 10.0 177.339417 10.0 177.478561 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720757 PEPMASS=178.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=S-CARBOXYMETHYL-L-CYSTEINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)SCC(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=193653 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720757 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720757 SCANS=435 72.508827 10.0 74.994087 21.0 86.025581 10.0 86.058319 21.0 90.705704 41.0 90.712433 21.0 90.98423 328.0 90.986923 561.0 90.99231 170.0 90.997704 21.0 91.000389 20.0 91.005783 11.0 91.009819 20.0 91.015213 10.0 91.021927 10.0 91.046181 10.0 91.062347 10.0 91.073128 10.0 91.093338 10.0 91.403503 11.0 91.622276 10.0 91.680389 10.0 91.70472 10.0 91.719589 10.0 91.814247 10.0 91.895439 10.0 92.15139 10.0 92.16494 10.0 92.209671 10.0 92.448418 10.0 93.47197 10.0 93.521111 10.0 93.780693 10.0 93.957123 10.0 94.135101 10.0 94.718117 10.0 97.491493 10.0 116.023453 10.0 119.882408 10.0 178.007431 10.0 178.009323 10.0 178.013092 20.0 178.016846 20.0 178.018738 20.0 178.022507 10.0 178.99765 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720758 PEPMASS=140.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HISTIDINOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](CO)N INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720758 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720758 SCANS=436 52.021061 3.0 58.032982 2.0 65.015091 2.0 65.017372 3.0 66.035568 3.0 67.029297 4.0 67.031616 7.0 67.032784 7.0 67.038551 4.0 78.034416 3.0 80.03492 5.0 80.038696 11.0 80.041229 13.0 80.043747 8.0 81.04084 3.0 81.045929 21.0 81.04847 18.0 81.056091 3.0 81.059914 2.0 93.041473 4.0 93.044189 4.0 93.045563 4.0 93.049637 6.0 105.041122 9.0 105.045464 11.0 105.048363 10.0 105.054153 2.0 105.055603 2.0 108.032532 2.0 120.060593 2.0 121.043289 2.0 123.048897 2.0 123.05204 5.0 123.05674 10.0 123.063004 4.0 123.066132 3.0 138.066696 22.0 138.071671 13.0 138.076645 4.0 138.078308 4.0 138.083282 2.0 140.082794 44.0 140.091156 18.0 140.101181 2.0 140.106186 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720759 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DTMP [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=9700 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720759 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720759 SCANS=437 62.9655 41.0 62.968861 41.0 78.715561 20.0 78.718063 20.0 78.719307 20.0 78.721817 20.0 78.72683 24.0 78.764412 24.0 78.784462 24.0 78.961243 3242.0 78.977547 38.0 78.981323 40.0 78.983833 62.0 78.990097 58.0 78.992607 32.0 78.998878 20.0 79.006409 32.0 79.011429 20.0 79.04406 20.0 79.162079 20.0 79.83297 20.0 80.920158 20.0 96.672508 21.0 96.946136 21.0 96.965607 104.0 96.96978 229.0 96.975327 249.0 96.980904 52.0 96.986458 41.0 98.611504 21.0 121.049507 21.0 124.65612 21.0 124.660851 21.0 125.026787 53.0 125.037849 792.0 125.048897 54.0 125.052063 76.0 125.059952 21.0 125.072578 21.0 125.725479 11.0 150.978653 41.0 150.983856 20.0 150.990799 20.0 176.982895 20.0 176.986649 51.0 176.996048 194.0 177.001678 163.0 177.011063 51.0 177.018585 21.0 187.965927 21.0 194.389542 21.0 194.39151 21.0 194.407257 21.0 194.409225 21.0 195.002151 423.0 195.008072 612.0 195.445969 11.0 195.54071 11.0 195.844833 11.0 196.96463 11.0 197.84729 11.0 278.0448 20.0 278.054199 20.0 320.025146 20.0 320.070618 21.0 320.09082 21.0 320.500122 21.0 321.028534 32.0 321.046265 636.0 321.0513 723.0 321.058899 352.0 321.071533 62.0 321.081665 21.0 321.210693 11.0 321.499176 11.0 322.046173 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720760 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-UREIDOPROPIONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CNC(=O)N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=111 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720760 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720760 SCANS=438 59.016842 5.0 59.02985 15.0 59.037449 5.0 59.038528 5.0 59.043949 5.0 59.055889 5.0 60.57349 5.0 61.99247 5.0 70.790741 5.0 71.016602 5.0 71.023743 5.0 71.254738 5.0 71.32148 5.0 73.972137 5.0 75.00901 5.0 75.010231 5.0 75.01268 5.0 76.09127 5.0 86.975143 5.0 88.036888 20.0 88.042183 41.0 88.048813 20.0 88.054108 10.0 89.026466 5.0 89.043793 5.0 89.565407 5.0 105.051247 5.0 130.966217 5.0 131.037308 5.0 131.04216 5.0 131.068024 5.0 859.476135 5.0 942.729919 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720761 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=NORLEUCINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCCC[C@@H](C(=O)O)N INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=21236 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720761 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720761 SCANS=439 59.01358 2.0 59.015751 2.0 59.019001 2.0 59.04287 2.0 61.98468 2.0 61.989128 6.0 61.990238 6.0 61.99469 4.0 61.99802 2.0 62.11591 2.0 71.011841 2.0 82.070953 2.0 83.825974 2.0 84.083366 2.0 84.08596 2.0 113.061012 2.0 113.067017 2.0 126.194458 2.0 129.688202 2.0 130.074326 2.0 130.075943 2.0 130.080765 14.0 130.083984 27.0 130.088821 41.0 130.095261 10.0 130.09848 6.0 130.106537 2.0 130.117798 2.0 130.531982 2.0 130.581985 2.0 131.056702 2.0 131.470764 2.0 131.473999 2.0 131.584091 2.0 132.059006 2.0 132.127151 2.0 132.216415 2.0 132.346298 2.0 132.373917 2.0 135.167572 2.0 141.315247 2.0 511.041229 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720762 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADENOSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=60961 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720762 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720762 SCANS=440 55.023109 20.0 58.03083 31.0 58.032982 31.0 58.03405 31.0 58.039429 21.0 59.01358 186.0 59.015751 292.0 59.019001 290.0 59.023338 72.0 59.02877 31.0 59.030941 20.0 59.039612 20.0 71.017792 20.0 71.018982 20.0 71.022552 20.0 82.033867 20.0 82.035149 20.0 89.022476 41.0 89.026466 61.0 89.061096 20.0 100.039543 102.0 100.042374 92.0 100.046608 51.0 101.020447 31.0 101.023293 31.0 101.024712 31.0 101.026131 31.0 101.028969 20.0 119.032593 112.0 119.035683 153.0 119.04184 61.0 119.047997 20.0 119.049538 20.0 142.051254 31.0 220.079147 41.0 220.083344 31.0 220.08754 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720763 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SACCHARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720763 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720763 SCANS=441 57.035 4.0 57.0382 8.0 59.017921 4.0 59.019001 4.0 71.016602 4.0 71.017792 4.0 72.993134 4.0 78.966263 4.0 83.016228 4.0 85.027107 6.0 85.029709 4.0 85.032318 6.0 85.033623 6.0 87.012009 4.0 191.01886 4.0 191.022766 6.0 209.021378 6.0 209.029541 8.0 209.031586 8.0 209.033615 8.0 209.037704 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720764 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXYBUTANOIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CC(=O)O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N PUBMED=92135 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720764 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720764 SCANS=442 57.037128 2.0 58.948528 1.0 58.960461 1.0 58.963711 1.0 59.014671 8.0 59.017921 8.0 59.023338 5.0 59.0266 2.0 59.027679 2.0 59.030941 1.0 59.032021 1.0 59.0331 1.0 59.035271 1.0 59.036362 1.0 59.039612 1.0 59.051552 1.0 59.11882 1.0 59.492809 1.0 59.553799 1.0 59.698792 1.0 60.09539 1.0 61.013771 1.0 75.016342 1.0 87.748367 1.0 88.007751 1.0 100.93959 1.0 102.940758 1.0 103.03244 1.0 103.036743 1.0 103.038177 1.0 103.041039 4.0 103.043907 3.0 103.045341 3.0 103.068268 1.0 288.980988 1.0 792.484314 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720765 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3',5'-CYCLIC AMP" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=6076 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720765 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720765 SCANS=443 62.963261 9.0 62.9655 10.0 62.967739 9.0 62.968861 9.0 62.9711 4.0 65.015091 6.0 65.017372 8.0 65.023064 3.0 65.0242 3.0 65.026466 3.0 68.02581 5.0 68.028137 3.0 68.032791 4.0 78.715561 4.0 78.718063 5.0 78.724327 3.0 78.728088 4.0 78.951202 5.0 78.959976 542.0 78.976303 19.0 78.978813 11.0 78.981323 12.0 78.983833 8.0 78.987587 5.0 78.992607 4.0 79.000137 3.0 79.00264 6.0 79.00766 3.0 79.008919 3.0 79.01017 3.0 79.021469 3.0 79.035271 3.0 79.042801 3.0 79.062881 3.0 80.024811 3.0 80.027344 4.0 80.031128 3.0 80.032387 3.0 80.923973 3.0 80.97731 6.0 92.024338 41.0 92.028397 47.0 92.033821 13.0 92.039238 5.0 92.043297 5.0 96.967003 10.0 96.971169 17.0 106.70723 3.0 106.708687 3.0 107.037064 172.0 107.05751 5.0 107.06189 3.0 107.063347 3.0 107.082336 3.0 120.96875 3.0 120.971863 4.0 120.978073 3.0 133.6259 10.0 133.627533 10.0 133.630798 10.0 133.635696 9.0 133.640594 6.0 133.64711 3.0 133.648743 3.0 133.709137 3.0 134.047256 1868.0 134.070145 18.0 134.075043 14.0 134.078323 9.0 134.081589 10.0 134.084854 8.0 134.08812 4.0 134.093033 3.0 134.099564 6.0 134.107742 6.0 134.111008 3.0 134.115921 3.0 134.218933 4.0 134.369446 3.0 134.641235 3.0 134.98053 22.0 134.98381 19.0 134.987091 26.0 135.003494 3.0 135.070755 3.0 135.284134 3.0 135.791977 4.0 136.019089 3.0 136.066849 3.0 136.496979 3.0 136.498627 3.0 136.505234 5.0 136.510178 3.0 137.061646 3.0 162.973862 3.0 162.975662 3.0 162.977463 3.0 162.979263 3.0 174.982788 4.0 192.98674 12.0 192.990662 14.0 192.994583 16.0 192.998505 8.0 193.010269 3.0 229.848297 5.0 229.850433 5.0 292.809326 3.0 292.814178 3.0 292.819 3.0 309.80423 3.0 309.809204 4.0 309.811676 4.0 309.814178 4.0 309.819122 5.0 309.836517 3.0 326.98996 4.0 327.00528 5.0 327.010406 7.0 327.015503 7.0 327.018066 7.0 327.025726 3.0 327.033356 4.0 327.822723 6.0 328.047668 841.0 328.086029 3.0 328.093719 4.0 329.032837 4.0 329.037964 3.0 329.055878 3.0 329.063568 3.0 331.490601 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720766 PEPMASS=179.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=L-METHIONINE SULFOXIMINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=89034 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720766 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720766 SCANS=444 60.9818 21.0 61.000549 21.0 61.018181 21.0 61.96801 42.0 61.971352 200.0 61.973572 367.0 61.97802 157.0 61.98024 95.0 61.98357 53.0 61.986912 21.0 62.980061 204.0 62.9823 153.0 62.985661 92.0 62.989029 31.0 62.991268 41.0 62.993511 31.0 62.999111 20.0 64.13591 21.0 77.762802 21.0 78.002007 273.0 78.004501 368.0 78.00824 158.0 78.014473 11.0 78.015717 11.0 78.019463 21.0 78.036919 11.0 78.079323 20.0 178.979263 20.0 179.047256 71.0 179.051041 31.0 179.05481 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720767 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CIS-4-HYDROXY-D-PROLINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H](CN[C@H]1C(=O)O)O INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=440014 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720767 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720767 SCANS=445 55.023109 10.0 55.024151 10.0 57.03606 10.0 57.037128 10.0 57.0382 10.0 66.037857 20.0 68.045601 10.0 68.05143 10.0 68.052589 10.0 68.054916 10.0 71.010651 20.0 71.016602 10.0 73.040176 10.0 84.045837 20.0 112.03511 31.0 112.044083 10.0 112.04557 10.0 112.047058 10.0 112.051537 10.0 112.3162 10.0 128.034378 10.0 129.749298 10.0 130.046951 41.0 130.051788 82.0 130.05661 51.0 130.05983 20.0 130.066269 10.0 130.071106 10.0 130.116196 10.0 130.699783 10.0 130.866074 10.0 131.186035 10.0 131.363953 10.0 131.888718 10.0 132.479507 10.0 132.499008 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720768 PEPMASS=116.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MESOXALATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(=O)(C(=O)O)C(=O)O INCHI=InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) INCHIAUX=XEEVLJKYYUVTRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720768 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720768 SCANS=446 60.993931 5.0 61.001652 5.0 62.02248 5.0 83.928101 5.0 83.93586 5.0 99.925209 31.0 99.928032 15.0 99.932259 20.0 99.935081 15.0 116.921173 5.0 116.924217 5.0 116.925751 5.0 116.928802 5.0 116.931847 15.0 116.985291 5.0 116.988342 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720769 PEPMASS=176.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FORMYL-L-METHIONYL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CSCC[C@H](C(=O)O)NC=O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=6995182 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720769 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720769 SCANS=447 52.02412 20.0 54.037971 31.0 57.037128 20.0 57.0382 20.0 57.039261 20.0 57.04459 20.0 58.037281 20.0 58.998402 31.0 59.000568 20.0 59.002739 20.0 59.01033 20.0 70.027878 82.0 70.030243 102.0 70.033783 71.0 70.037331 51.0 72.014648 20.0 82.030037 31.0 84.04454 61.0 84.045837 61.0 84.048424 71.0 84.05101 71.0 87.940224 21.0 98.02359 240.0 98.029182 270.0 98.034767 31.0 98.040359 11.0 128.032791 71.0 128.03598 153.0 128.039169 92.0 128.043961 41.0 128.050354 20.0 132.042786 20.0 132.044403 20.0 176.026367 20.0 176.028244 20.0 176.030121 20.0 176.03949 184.0 176.043228 194.0 176.046982 61.0 176.05072 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720770 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-HYDROXY-L-TRYPTOPHAN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=144 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720770 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720770 SCANS=448 72.003868 2.0 72.006264 2.0 72.009857 3.0 72.011047 3.0 74.02314 27.0 74.026787 43.0 74.028 43.0 74.030434 30.0 74.034073 13.0 74.036499 5.0 74.038933 3.0 74.042572 2.0 74.045013 2.0 74.092377 3.0 77.041199 2.0 77.042427 2.0 77.043678 2.0 77.04863 2.0 86.027168 2.0 89.023804 2.0 90.037659 2.0 103.041039 2.0 103.042473 2.0 104.043716 2.0 104.048042 11.0 104.052361 8.0 104.053802 8.0 104.056679 6.0 104.060997 2.0 116.043556 2.0 116.048126 7.0 116.051163 10.0 117.028053 3.0 117.035683 2.0 117.037209 2.0 118.039703 2.0 129.055542 2.0 130.063049 2.0 130.066269 4.0 130.069504 3.0 130.625549 2.0 131.038925 47.0 131.045395 15.0 131.053467 2.0 131.055084 2.0 131.056702 2.0 131.063171 2.0 131.071243 2.0 131.635925 2.0 132.028183 2.0 132.031418 2.0 132.046021 152.0 132.060623 7.0 132.065491 5.0 132.081711 2.0 132.084961 2.0 133.045578 3.0 133.047211 3.0 133.048828 3.0 133.053711 3.0 134.98053 2.0 143.598358 3.0 144.045303 203.0 144.057175 36.0 144.069031 4.0 144.072418 2.0 144.119873 2.0 144.1436 2.0 144.537079 2.0 145.044998 5.0 145.053497 7.0 145.0569 5.0 145.109604 2.0 145.164032 2.0 146.054962 4.0 146.060089 5.0 146.063492 4.0 146.06691 2.0 146.068619 2.0 146.586044 2.0 156.04039 2.0 156.045685 2.0 157.05072 15.0 157.05249 15.0 157.0578 13.0 157.06134 9.0 158.04657 2.0 158.053665 16.0 158.062531 30.0 158.078506 2.0 158.083832 2.0 159.063354 2.0 172.96991 2.0 172.979202 2.0 173.066483 3.0 175.078049 3.0 175.08551 11.0 175.089249 14.0 175.096725 6.0 175.100464 3.0 202.047256 2.0 202.049255 2.0 202.053268 4.0 202.057281 5.0 202.063309 2.0 218.390213 2.0 219.047882 2.0 219.0625 14.0 219.075043 97.0 219.079224 90.0 219.089676 31.0 219.093842 16.0 219.098022 6.0 220.072876 2.0 220.077057 4.0 220.083344 3.0 220.08754 3.0 260.8479 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720771 PEPMASS=174.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-AMIDINO-ASPARTATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N=C(N)N)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=439918 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720771 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720771 SCANS=449 58.04158 31.0 58.044811 51.0 69.047256 20.0 71.016602 51.0 86.975143 21.0 87.770844 21.0 88.042183 291.0 88.048813 93.0 88.05146 31.0 114.017723 20.0 114.019218 20.0 114.998131 20.0 115.00267 31.0 115.005699 31.0 115.008728 31.0 132.028183 123.0 132.033051 184.0 156.043915 31.0 174.054047 82.0 174.059631 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720772 PEPMASS=154.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HISTIDINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)N INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=6274 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720772 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720772 SCANS=450 67.031616 31.0 67.03624 20.0 67.042023 20.0 67.043167 20.0 80.037453 20.0 80.041229 31.0 81.04084 20.0 81.045929 20.0 93.040108 41.0 93.045563 71.0 93.048279 92.0 93.053726 20.0 93.055077 20.0 108.060417 20.0 108.061882 20.0 137.030243 20.0 137.035202 51.0 137.03685 51.0 154.059296 61.0 154.062805 61.0 154.066299 31.0 154.071564 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720773 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ALLOTHREONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@@H]([C@@H](C(=O)O)N)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=99289 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720773 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720773 SCANS=451 74.020714 10.0 74.021927 10.0 74.025574 10.0 74.028 20.0 74.035294 10.0 76.89753 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720774 PEPMASS=210.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CREATINE PHOSPHATE DIBASIC TETRAHYDRATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720774 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720774 SCANS=452 60.70541 10.0 62.963261 10.0 62.964378 10.0 62.9655 10.0 62.966621 10.0 62.969978 20.0 64.746727 10.0 75.944794 10.0 77.982063 10.0 78.721817 10.0 78.728088 10.0 78.731842 10.0 78.956223 71.0 78.958733 214.0 78.961243 286.0 78.963753 133.0 78.967506 82.0 78.970016 20.0 78.973793 10.0 78.975037 10.0 78.977547 10.0 78.980057 10.0 78.990097 10.0 78.996368 10.0 79.04406 20.0 79.417267 10.0 79.787567 10.0 80.117027 10.0 80.187813 10.0 80.667641 10.0 80.752617 10.0 81.105667 10.0 81.420013 10.0 81.616287 10.0 81.723457 10.0 81.950783 10.0 82.792557 10.0 84.848862 10.0 118.900169 10.0 120.979622 10.0 120.992043 10.0 132.02655 10.0 138.940598 10.0 174.041016 10.0 174.05777 10.0 192.013275 10.0 210.026749 10.0 210.032898 10.0 210.19455 10.0 211.159668 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720775 PEPMASS=558.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADENOSINE 5'-DIPHOSPHORIBOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N INCHI=InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) INCHIAUX=SRNWOUGRCWSEMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720775 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720775 SCANS=453 62.9655 8.0 78.715561 5.0 78.719307 5.0 78.952461 10.0 78.962486 241.0 78.967506 73.0 78.970016 36.0 78.973793 15.0 78.978813 8.0 78.988838 10.0 78.998878 8.0 79.011429 5.0 96.967003 49.0 96.96978 79.0 96.973953 69.0 96.978119 18.0 96.982292 10.0 96.985069 5.0 107.038521 8.0 134.042358 41.0 134.047256 56.0 134.057068 15.0 134.065247 5.0 138.978867 15.0 138.985535 5.0 150.97345 8.0 150.980392 26.0 150.985596 5.0 150.990799 8.0 158.910278 10.0 158.917389 41.0 158.920959 61.0 158.9263 84.0 158.92807 84.0 158.933411 31.0 158.942307 10.0 162.975662 5.0 174.96785 5.0 174.979065 13.0 174.982788 10.0 176.922806 8.0 176.93782 13.0 176.94722 5.0 192.982819 10.0 192.990662 18.0 192.996552 10.0 193.002426 5.0 193.004395 5.0 210.981232 5.0 210.983276 5.0 210.987381 5.0 210.99353 20.0 210.997635 31.0 211.00174 36.0 211.005829 33.0 229.018616 5.0 230.932541 5.0 230.934692 5.0 230.936844 5.0 230.943268 10.0 230.947571 26.0 230.953995 8.0 230.958298 8.0 230.960434 8.0 251.903809 5.0 272.939087 8.0 272.943756 13.0 272.950745 20.0 272.955414 43.0 272.960083 26.0 272.964752 20.0 272.967072 20.0 272.971741 5.0 272.97641 5.0 272.981079 5.0 290.952209 10.0 290.964264 15.0 290.969055 13.0 290.973877 10.0 290.988342 8.0 328.024658 5.0 328.029785 5.0 328.040009 15.0 328.045135 15.0 328.050232 13.0 328.052795 13.0 346.037903 155.0 346.045776 259.0 346.058899 315.0 346.066803 243.0 346.077301 54.0 346.085175 13.0 346.093048 10.0 347.057587 5.0 407.986542 13.0 407.995087 18.0 408.003662 36.0 408.012207 31.0 408.015045 31.0 408.020752 31.0 408.026459 15.0 408.037872 8.0 411.69043 5.0 426.00293 5.0 426.005859 5.0 426.008759 5.0 426.020416 10.0 426.026245 10.0 426.032074 13.0 426.061218 5.0 460.085358 5.0 498.030945 5.0 498.034088 5.0 498.043549 8.0 498.056152 10.0 522.042969 5.0 522.062317 8.0 540.035828 8.0 540.045654 13.0 540.052246 8.0 540.058777 8.0 540.068604 5.0 540.071899 5.0 556.280579 5.0 556.283875 5.0 556.290527 5.0 556.340515 5.0 558.013306 13.0 558.029968 62.0 558.036621 147.0 558.046631 250.0 558.056641 273.0 558.06665 328.0 558.116699 8.0 558.119995 8.0 559.07428 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720776 PEPMASS=581.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=BILIVERDIN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720776 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720776 SCANS=454 59.014671 4.0 59.017921 5.0 120.077606 2.0 120.079147 2.0 121.051064 4.0 122.058067 5.0 122.061203 4.0 122.064323 4.0 122.068993 3.0 134.053802 2.0 134.057068 3.0 134.063614 2.0 134.068512 2.0 147.070145 2.0 159.059799 2.0 160.060196 7.0 160.063766 11.0 160.069122 6.0 160.074478 2.0 179.173843 2.0 196.111633 2.0 197.067673 2.0 197.083527 2.0 198.071732 3.0 198.085648 2.0 209.070358 2.0 213.102707 32.0 213.106827 30.0 213.115067 4.0 213.119186 4.0 213.129486 2.0 213.145981 2.0 214.126099 2.0 223.086288 4.0 223.098938 4.0 224.080521 2.0 224.097427 3.0 224.101654 2.0 225.093918 3.0 225.098145 5.0 225.104507 2.0 225.115097 3.0 226.098969 2.0 226.101089 2.0 226.103226 2.0 226.107468 3.0 226.115952 3.0 236.103485 2.0 238.125153 2.0 238.373566 2.0 239.102097 9.0 239.115204 50.0 239.119568 56.0 239.123932 49.0 239.128296 25.0 239.137024 6.0 239.141403 3.0 241.119003 5.0 241.12558 19.0 241.132156 30.0 241.143112 15.0 241.147491 6.0 241.151886 3.0 251.120209 5.0 253.126419 4.0 253.13092 5.0 253.139893 5.0 253.144394 2.0 267.118774 2.0 267.151062 6.0 284.239319 2.0 285.106323 21.0 285.111084 45.0 285.125397 110.0 285.149231 4.0 285.161163 3.0 288.419708 2.0 368.147888 2.0 463.188293 2.0 493.234924 2.0 493.241211 3.0 493.256866 3.0 493.266266 5.0 493.272552 4.0 493.285095 3.0 537.208313 3.0 537.22467 13.0 537.234497 15.0 537.241028 29.0 537.24762 29.0 537.25415 31.0 537.270508 20.0 537.280334 10.0 537.290161 4.0 581.189209 2.0 581.199402 5.0 581.206238 11.0 581.219849 11.0 581.230042 13.0 581.236816 25.0 581.24707 30.0 581.264038 11.0 581.27771 2.0 581.284485 2.0 581.304932 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720777 PEPMASS=161.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DL-5-HYDROXYLYSINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(C(=O)O)N)C(CN)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720777 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720777 SCANS=455 58.029751 3.0 58.031898 4.0 58.03405 3.0 58.036209 2.0 58.037281 2.0 58.066319 2.0 72.009857 3.0 72.045799 2.0 72.048187 3.0 74.02314 2.0 74.025574 3.0 74.026787 3.0 74.030434 2.0 84.045837 4.0 84.049721 3.0 95.060837 2.0 97.025391 3.0 97.030952 2.0 97.032341 2.0 97.035133 2.0 97.037903 3.0 97.049026 2.0 97.074074 2.0 97.079628 3.0 102.0532 5.0 102.058907 3.0 108.05014 2.0 113.06852 2.0 114.056908 3.0 115.082916 8.0 115.088982 16.0 115.093521 7.0 115.101097 2.0 116.986816 2.0 125.064682 3.0 125.067841 4.0 125.074158 9.0 125.080467 4.0 125.086777 2.0 126.056534 2.0 141.056931 2.0 141.063629 6.0 141.066986 4.0 141.070343 5.0 141.0737 4.0 141.075363 4.0 143.072723 3.0 143.076096 10.0 143.081161 19.0 143.0896 5.0 143.094666 3.0 143.889465 2.0 143.891159 2.0 143.894547 2.0 159.07048 2.0 159.079391 8.0 159.086502 2.0 160.587509 2.0 160.596451 2.0 160.891785 2.0 160.89357 2.0 161.079849 6.0 161.094193 115.0 161.108521 11.0 161.113892 3.0 162.372467 2.0 163.677475 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720778 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=OPHTHALMIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=7018721 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720778 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720778 SCANS=456 52.023102 10.0 54.0359 15.0 54.037971 15.0 54.039009 15.0 54.04628 15.0 58.03083 26.0 58.032982 20.0 58.03513 36.0 58.04158 10.0 68.052589 10.0 68.053757 10.0 70.038513 10.0 71.014221 10.0 71.015411 10.0 72.009857 20.0 74.020714 51.0 74.025574 214.0 74.03286 61.0 74.036499 26.0 74.040154 10.0 82.027481 20.0 82.030037 36.0 82.032593 31.0 82.03643 15.0 84.039368 10.0 84.040657 10.0 84.047127 20.0 84.049721 15.0 84.053596 10.0 85.041428 10.0 85.042732 10.0 85.044029 10.0 86.023239 15.0 86.027168 10.0 86.029793 15.0 86.062531 15.0 98.05574 10.0 98.059929 20.0 98.062729 41.0 100.033897 10.0 100.040947 61.0 100.045197 15.0 100.048019 10.0 100.050842 10.0 102.054626 66.0 102.05748 46.0 102.06176 20.0 102.064613 10.0 108.032532 10.0 108.0839 10.0 109.037041 15.0 109.038513 15.0 109.042938 20.0 109.053253 10.0 110.060997 10.0 112.024651 10.0 112.026138 10.0 112.030617 15.0 112.039589 56.0 112.044083 51.0 113.070007 10.0 113.071518 10.0 113.073021 10.0 113.079033 15.0 114.790817 10.0 115.076874 10.0 115.085953 217.0 115.088982 252.0 115.116241 10.0 122.047157 10.0 123.050468 10.0 123.05674 36.0 124.05632 10.0 124.076759 20.0 125.063103 15.0 125.067841 51.0 125.070999 56.0 125.074158 61.0 125.080467 20.0 127.042732 15.0 127.045914 15.0 127.049103 26.0 127.052277 56.0 127.055473 36.0 127.066597 10.0 127.641724 10.0 128.028 71.0 128.032791 220.0 128.037582 138.0 128.045563 20.0 128.048767 26.0 129.02507 10.0 137.071548 10.0 139.082077 10.0 139.08374 10.0 139.087067 31.0 139.090393 15.0 141.056931 15.0 141.065308 148.0 141.068665 128.0 141.080399 15.0 141.098846 10.0 145.055191 46.0 145.060303 26.0 145.061996 26.0 145.065399 31.0 145.068802 10.0 146.036194 10.0 146.039612 15.0 146.04303 26.0 146.046432 41.0 146.053253 15.0 151.075806 15.0 151.086212 128.0 151.093155 46.0 151.098373 10.0 151.112244 10.0 152.063004 10.0 152.069962 26.0 152.071701 26.0 152.07518 15.0 152.078674 15.0 157.094955 10.0 157.100266 10.0 159.075821 265.0 159.079391 250.0 159.086502 56.0 159.090073 26.0 159.093628 10.0 161.702179 10.0 165.101959 10.0 167.033997 15.0 167.035812 15.0 167.04129 41.0 167.046768 51.0 167.050415 36.0 167.063187 10.0 167.07048 10.0 167.079605 10.0 167.086914 10.0 169.089218 20.0 169.096573 102.0 169.100235 77.0 178.060669 10.0 180.118027 10.0 181.093185 10.0 181.096985 10.0 181.106491 10.0 182.122421 10.0 182.128128 10.0 182.141464 10.0 185.050888 15.0 185.058563 31.0 185.060486 31.0 185.064331 15.0 191.083252 10.0 195.067215 92.0 195.077072 306.0 195.079041 306.0 195.09285 20.0 195.096786 10.0 195.09877 10.0 195.102707 10.0 196.085938 10.0 197.08551 10.0 199.108215 10.0 208.095795 10.0 208.097824 10.0 208.101898 46.0 208.108002 71.0 208.112076 36.0 209.084656 10.0 209.08873 15.0 209.090775 15.0 212.096146 10.0 213.084152 56.0 213.088272 66.0 213.092392 41.0 213.102707 10.0 221.757782 10.0 226.098969 15.0 226.105347 41.0 226.11171 143.0 226.118073 209.0 226.137192 26.0 226.141434 10.0 244.133759 10.0 252.092056 10.0 252.096542 10.0 252.098785 10.0 252.101028 10.0 252.107758 10.0 269.252625 15.0 270.108093 301.0 270.112732 245.0 270.115051 245.0 270.128967 36.0 270.138245 10.0 271.092712 10.0 271.10434 10.0 271.118286 10.0 271.120605 10.0 273.632233 10.0 287.203064 10.0 287.212616 10.0 287.23175 10.0 287.246124 10.0 288.100922 73.0 288.122498 593.0 288.136871 53.0 288.144043 11.0 289.117798 15.0 289.122589 10.0 289.132202 10.0 291.397858 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720779 PEPMASS=103.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="L-2,3-DIAMINOPROPIONIC ACID" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C(=O)O)N)N INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=PECYZEOJVXMISF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720779 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720779 SCANS=457 74.025574 20.0 103.051071 20.0 103.055367 10.0 103.056808 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720780 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=EPINEPHRINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CNC[C@@H](C1=CC(=C(C=C1)O)O)O INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=5816 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720780 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720780 SCANS=458 65.011681 10.0 92.025703 10.0 92.046013 10.0 92.048714 10.0 92.051422 10.0 93.033287 15.0 93.036018 26.0 102.033234 20.0 102.037514 10.0 108.019333 15.0 108.026657 10.0 109.023773 10.0 109.029671 20.0 109.032623 10.0 120.046669 10.0 121.026207 15.0 121.029312 10.0 121.033974 26.0 121.652901 10.0 122.026894 37.0 122.037804 381.0 122.044037 147.0 122.047157 52.0 122.056519 26.0 123.005074 10.0 123.041077 20.0 123.04734 20.0 130.026031 15.0 130.032471 10.0 131.03569 20.0 134.035828 10.0 135.036301 15.0 135.044495 20.0 135.047791 20.0 135.059265 15.0 136.01416 10.0 137.026932 10.0 147.022217 10.0 147.023926 10.0 147.025635 10.0 147.029068 15.0 147.034195 20.0 147.035919 20.0 148.028732 15.0 148.035599 71.0 148.040756 112.0 148.051056 15.0 148.054489 10.0 148.056213 10.0 149.038681 46.0 149.047287 199.0 149.054184 133.0 149.064529 20.0 161.044022 10.0 161.049393 15.0 162.05423 26.0 162.057816 26.0 162.063202 10.0 163.551071 10.0 163.552887 10.0 163.560104 10.0 163.578156 10.0 163.653992 10.0 163.659424 10.0 163.666641 10.0 163.990082 10.0 163.995499 10.0 164.05336 10.0 164.071442 728.0 164.085907 42.0 164.089523 21.0 164.096756 10.0 182.074783 46.0 182.080505 87.0 182.082413 87.0 182.086227 66.0 182.090027 15.0 182.093842 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720781 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXYPHENYL GLYCOL" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(CO)O)O)O INCHI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 INCHIAUX=MTVWFVDWRVYDOR-UHFFFAOYSA-N PUBMED=91528 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720781 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720781 SCANS=459 77.041199 4.0 81.035759 6.0 93.030571 4.0 93.038742 4.0 95.048447 4.0 105.029549 4.0 105.036781 4.0 122.030006 6.0 122.033119 12.0 122.03624 20.0 122.04248 18.0 122.048721 4.0 123.034813 6.0 123.037941 16.0 123.042641 20.0 123.045776 22.0 123.04734 22.0 123.055168 10.0 123.063004 4.0 151.028961 8.0 151.034164 22.0 151.037643 33.0 151.041107 35.0 151.056717 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720782 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-HYDROXYBUTYRIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCC(C(=O)O)O INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=AFENDNXGAFYKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720782 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720782 SCANS=460 55.024151 2.0 55.026249 2.0 56.86348 2.0 57.031799 7.0 57.035 22.0 57.037128 39.0 57.039261 32.0 57.042461 19.0 57.04673 4.0 57.047791 4.0 57.050991 4.0 57.05312 3.0 57.077648 2.0 101.021873 2.0 101.023293 2.0 103.03244 4.0 103.039612 41.0 103.043907 20.0 103.049637 3.0 103.055367 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720783 PEPMASS=665.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=STACHYOSE HYDRATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720783 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720783 SCANS=461 101.023552 20.0 101.02639 31.0 119.032913 20.0 179.053452 20.0 179.061005 31.0 383.100922 20.0 383.103699 20.0 383.117523 20.0 383.123047 20.0 383.128571 31.0 383.136841 51.0 443.140167 31.0 485.146484 20.0 485.155823 20.0 665.166321 20.0 665.177246 31.0 665.184509 41.0 665.191833 20.0 665.213684 92.0 665.220947 92.0 665.224609 92.0 665.239136 51.0 665.24646 61.0 665.257385 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720784 PEPMASS=386.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2'-DEOXYCYTIDINE 5'-DIPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720784 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720784 SCANS=462 59.015881 21.0 78.713242 20.0 78.719513 21.0 78.735786 21.0 78.953903 44.0 78.961433 676.0 78.963943 525.0 78.973984 22.0 78.977737 11.0 78.982758 21.0 79.01664 11.0 81.939484 20.0 96.971413 31.0 158.428818 20.0 158.916077 71.0 158.923187 286.0 158.926743 317.0 158.935654 61.0 158.937424 61.0 176.928955 31.0 176.936462 31.0 176.940216 20.0 176.998444 31.0 256.948547 20.0 256.955353 51.0 256.962128 61.0 256.966675 61.0 256.971191 51.0 256.97345 51.0 274.958771 20.0 274.96579 31.0 274.972809 41.0 274.982178 20.0 343.007263 20.0 367.986572 71.0 367.99469 51.0 368.000122 82.0 368.00824 112.0 368.013672 71.0 368.02179 51.0 384.81601 21.0 384.868622 21.0 385.480927 21.0 385.991089 51.0 386.004974 219.0 386.010498 343.0 386.018829 416.0 386.032715 157.0 386.038239 104.0 386.049347 21.0 386.054901 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720785 PEPMASS=229.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-RIBOSE 5-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O INCHI=InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIAUX=KTVPXOYAKDPRHY-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720785 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720785 SCANS=463 59.01263 20.0 62.96452 31.0 62.96788 41.0 62.974609 20.0 78.720757 54.0 78.724518 22.0 78.961433 1506.0 78.965187 809.0 78.970207 238.0 78.972717 106.0 78.975227 95.0 78.980247 23.0 78.982758 12.0 78.997818 20.0 79.091949 12.0 89.858467 21.0 94.456421 21.0 94.471512 21.0 96.678307 21.0 96.971413 339.0 96.976967 127.0 96.983917 21.0 97.001999 11.0 97.167526 11.0 98.318977 11.0 138.9776 41.0 138.980927 41.0 168.990601 20.0 171.011642 20.0 229.015045 41.0 229.019318 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720786 PEPMASS=223.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXYKYNURENINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=89 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720786 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720786 SCANS=464 72.008827 20.0 72.010033 20.0 72.012421 20.0 72.013618 20.0 72.014816 20.0 72.016006 20.0 78.039597 20.0 91.017067 31.0 91.022453 20.0 92.025917 31.0 92.029991 31.0 93.030807 20.0 93.033531 20.0 93.038979 20.0 107.035881 20.0 107.04026 20.0 107.041733 20.0 108.040154 20.0 108.041634 20.0 108.044563 20.0 108.047493 41.0 108.05043 20.0 108.051903 20.0 116.051483 51.0 116.057564 20.0 118.029266 20.0 118.032341 20.0 118.035423 31.0 118.038483 20.0 120.042351 20.0 120.046989 41.0 120.050087 20.0 125.276672 20.0 132.039902 31.0 132.044769 20.0 132.046387 20.0 132.048004 20.0 134.059067 61.0 134.06398 20.0 134.067245 31.0 134.068878 31.0 134.070511 31.0 134.101578 20.0 144.040634 51.0 144.045715 82.0 144.049103 51.0 144.054184 20.0 145.038605 20.0 146.021255 41.0 146.028076 41.0 147.026062 143.0 147.02948 143.0 147.034622 194.0 147.03804 174.0 147.048309 41.0 160.028503 20.0 160.03743 163.0 160.041 102.0 160.046371 102.0 160.051727 51.0 162.0439 31.0 162.051086 153.0 162.052887 153.0 162.056488 194.0 162.065475 41.0 162.069061 31.0 188.024551 31.0 188.028427 20.0 188.032303 71.0 206.038559 31.0 206.044647 71.0 206.048691 112.0 206.054779 31.0 206.056808 31.0 206.060852 31.0 223.072205 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720787 PEPMASS=166.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-HYDROXY-L-PHENYLGLYCINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1[C@@H](C(=O)O)N)O INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720787 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720787 SCANS=465 75.018967 10.0 78.956413 10.0 166.048859 10.0 166.052505 10.0 166.056137 10.0 166.892197 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720788 PEPMASS=146.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-DL-SERINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720788 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720788 SCANS=466 50.006672 3.0 57.043652 3.0 57.9557 3.0 74.000237 3.0 74.023323 3.0 74.026962 3.0 74.036667 3.0 74.423447 3.0 84.044746 3.0 84.049927 3.0 98.026627 7.0 101.942261 3.0 101.995003 3.0 104.032471 3.0 128.029938 3.0 144.902618 3.0 146.043427 3.0 146.051971 3.0 146.901123 3.0 214.819336 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720789 PEPMASS=402.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=URIDINE 5'-DIPHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720789 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720789 SCANS=467 62.966759 41.0 78.719513 31.0 78.72953 22.0 78.733276 22.0 78.961433 1233.0 78.971474 94.0 78.976486 35.0 78.978996 46.0 78.982758 24.0 78.992798 24.0 79.025421 20.0 79.402359 12.0 96.964462 31.0 96.967247 41.0 96.971413 112.0 96.976967 20.0 96.995049 20.0 104.164993 21.0 111.015663 155.0 111.020126 175.0 111.023102 197.0 111.027557 93.0 111.033508 20.0 111.035004 20.0 131.141113 20.0 138.980927 31.0 150.466064 21.0 158.421707 42.0 158.428818 21.0 158.430603 21.0 158.432373 21.0 158.923187 869.0 158.928528 968.0 158.94455 33.0 158.94632 33.0 158.965897 11.0 159.024643 21.0 159.364853 11.0 159.486069 11.0 160.396606 11.0 161.100021 20.0 174.983307 51.0 176.927078 31.0 176.930832 20.0 176.934586 51.0 176.942093 41.0 192.98143 20.0 192.985352 20.0 192.989273 51.0 192.993195 51.0 210.99826 31.0 211.00032 31.0 272.937622 20.0 272.94928 112.0 272.956268 163.0 272.965607 143.0 272.977264 31.0 272.981934 20.0 290.948303 20.0 290.953125 20.0 290.965149 41.0 290.977203 71.0 290.984436 31.0 305.000946 31.0 305.008362 102.0 305.013275 174.0 305.020691 174.0 305.028076 92.0 305.035461 31.0 323.013153 20.0 323.020752 31.0 323.028381 41.0 323.033447 71.0 384.965546 51.0 384.9711 82.0 384.979401 133.0 384.984955 133.0 384.990479 214.0 385.004333 61.0 385.012665 20.0 385.015411 20.0 389.017426 21.0 401.724548 53.0 401.747192 21.0 402.497375 21.0 402.537018 21.0 402.993164 1087.0 402.99884 1110.0 403.018677 154.0 403.027191 76.0 403.259613 11.0 403.594208 11.0 404.008392 11.0 404.365997 11.0 404.581757 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720790 PEPMASS=171.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLYCEROL 2-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(C(CO)OP(=O)([O-])[O-])O INCHI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 INCHIAUX=DHCLVCXQIBBOPH-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720790 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720790 SCANS=468 62.961159 20.0 62.965641 36.0 62.969002 31.0 62.972359 26.0 65.093811 11.0 66.62439 11.0 78.717003 11.0 78.724518 11.0 78.960167 792.0 78.975227 22.0 78.977737 28.0 78.985268 17.0 78.989029 10.0 78.994049 10.0 80.444832 10.0 96.967247 10.0 96.971413 20.0 170.995026 10.0 170.998718 10.0 171.000565 10.0 171.006104 51.0 171.013489 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720791 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ALPHA-D-GLUCOSE 1-PHOSPHATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720791 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720791 SCANS=469 59.015881 10.0 62.96228 20.0 62.965641 44.0 62.966759 44.0 62.970119 17.0 62.971241 17.0 78.7145 31.0 78.717003 14.0 78.718246 14.0 78.720757 20.0 78.722023 20.0 78.725769 7.0 78.72702 7.0 78.72953 7.0 78.737053 7.0 78.74456 7.0 78.767113 11.0 78.79718 8.0 78.960167 2825.0 78.975227 85.0 78.977737 43.0 78.981506 29.0 78.985268 31.0 78.990288 57.0 78.994049 16.0 78.999069 14.0 79.006599 10.0 79.01162 13.0 79.017891 14.0 79.022911 10.0 79.02417 10.0 79.101997 7.0 79.705818 7.0 79.78524 7.0 79.945473 7.0 79.953041 7.0 79.958092 17.0 79.960617 20.0 79.96566 10.0 79.966927 10.0 79.989647 7.0 80.065422 7.0 80.210762 7.0 80.495491 7.0 80.544891 7.0 80.551224 7.0 80.73378 7.0 80.868294 7.0 80.92289 7.0 80.924156 7.0 80.962273 17.0 80.96608 31.0 80.96862 10.0 80.972427 7.0 80.974968 7.0 81.150383 7.0 81.21524 7.0 81.716003 7.0 96.956123 45.0 96.963074 117.0 96.970016 168.0 96.972809 134.0 96.976967 65.0 96.982536 14.0 96.985321 14.0 97.004784 7.0 97.020081 7.0 97.956757 14.0 97.960953 10.0 97.963753 10.0 98.958328 7.0 113.02829 7.0 138.962616 10.0 138.967606 48.0 138.970932 61.0 138.974258 82.0 138.980927 85.0 138.984253 71.0 138.990906 14.0 138.992569 14.0 139.964584 7.0 139.969589 27.0 139.976273 37.0 139.981277 14.0 142.390045 7.0 150.977341 7.0 198.977356 7.0 198.985321 7.0 198.989304 20.0 198.993286 27.0 198.999268 24.0 199.982269 7.0 199.988266 20.0 199.996246 34.0 200.000244 27.0 200.006226 10.0 200.008224 10.0 200.997726 7.0 223.000519 7.0 240.990417 14.0 240.999191 31.0 241.010147 119.0 241.016724 126.0 241.023285 61.0 241.027679 27.0 241.034256 7.0 259.002869 17.0 259.007416 54.0 259.014221 133.0 259.023315 252.0 259.027863 245.0 259.043762 48.0 259.059662 7.0 260.017151 7.0 260.021698 10.0 260.03537 7.0 260.037659 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720792 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-METHYLGLUTARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=12284 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720792 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720792 SCANS=470 59.01263 31.0 59.014801 31.0 59.01696 31.0 59.019131 31.0 59.020222 31.0 59.024559 20.0 83.046013 31.0 83.049873 112.0 83.052452 82.0 83.055023 61.0 100.745644 31.0 100.810822 21.0 100.891632 21.0 100.898727 21.0 100.989502 21.0 101.061867 933.0 101.063293 933.0 101.074638 33.0 101.078903 11.0 101.081734 11.0 101.084572 11.0 101.08741 24.0 101.17543 11.0 101.206673 11.0 102.066299 31.0 127.033531 20.0 127.038307 51.0 127.039902 51.0 127.043083 31.0 127.047852 62.0 144.900925 21.0 145.050507 374.0 145.057312 136.0 145.072601 11.0 145.087906 11.0 147.265808 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720793 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-HYDROXYBENZOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=135 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720793 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720793 SCANS=471 64.845749 10.0 65.004997 10.0 65.008423 7.0 65.015244 10.0 65.023209 7.0 65.041428 323.0 65.048264 78.0 65.053947 24.0 65.056229 20.0 65.058502 17.0 65.066467 10.0 65.074448 7.0 65.075577 7.0 65.126846 7.0 67.016747 10.0 67.019058 7.0 67.02137 10.0 75.023857 41.0 75.026314 37.0 75.034866 10.0 75.037308 7.0 91.01976 17.0 91.026497 7.0 92.028633 10.0 92.742371 10.0 92.746437 34.0 92.750526 27.0 92.754601 20.0 92.758682 14.0 92.762756 10.0 92.764122 10.0 92.77636 10.0 92.799477 8.0 92.909668 8.0 93.036247 2744.0 93.051239 68.0 93.056686 29.0 93.05941 28.0 93.060768 28.0 93.070297 14.0 93.138412 7.0 93.165657 7.0 93.331978 7.0 93.338799 7.0 93.701942 7.0 93.778488 7.0 93.793533 7.0 93.864632 7.0 93.88105 7.0 93.990509 7.0 94.015137 7.0 94.01651 7.0 94.037048 7.0 94.039787 10.0 94.042519 10.0 94.212357 7.0 94.27951 7.0 94.349426 7.0 94.400177 7.0 94.40155 7.0 94.459167 7.0 94.515427 7.0 94.571709 7.0 94.678818 7.0 94.950996 7.0 95.127159 7.0 95.147812 10.0 95.161583 7.0 95.216682 7.0 95.387573 7.0 95.470306 7.0 95.931587 7.0 97.290031 7.0 137.015747 24.0 137.024002 133.0 137.030624 51.0 137.038879 7.0 137.040527 7.0 137.096725 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720794 PEPMASS=361.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CORTISOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C)O INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 INCHIAUX=JYGXADMDTFJGBT-CZFMHFDVSA-N PUBMED=657311 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720794 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720794 SCANS=472 280.849243 20.0 280.858704 20.0 282.125885 20.0 282.128235 20.0 289.178711 20.0 297.15274 20.0 297.155182 20.0 317.168701 20.0 331.180725 20.0 331.183289 20.0 331.19101 92.0 331.196136 61.0 331.203857 31.0 331.211548 20.0 343.192932 20.0 361.153564 20.0 361.164307 20.0 361.166992 20.0 361.180389 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720795 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=XANTHURENIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=5699 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720795 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720795 SCANS=473 50.003681 6.0 50.006672 8.0 50.008671 6.0 50.01067 8.0 50.01366 4.0 63.030628 4.0 64.019653 4.0 64.020782 4.0 64.023048 6.0 65.000443 6.0 65.00386 29.0 65.006126 16.0 65.008423 20.0 65.011833 8.0 65.014107 10.0 65.017517 6.0 65.036873 8.0 65.044838 12.0 65.995567 4.0 66.00016 18.0 66.004753 10.0 66.015068 4.0 74.020889 4.0 77.041382 4.0 78.033363 6.0 78.035858 10.0 78.039597 6.0 89.028023 6.0 89.032021 4.0 89.036018 6.0 89.040024 12.0 89.045341 4.0 90.035202 49.0 90.039223 39.0 90.043243 12.0 90.047256 4.0 90.049942 6.0 90.055298 4.0 91.013031 14.0 91.01976 57.0 91.022453 65.0 91.027847 10.0 91.031883 6.0 91.052094 4.0 92.027283 14.0 92.035408 4.0 102.030647 10.0 102.033501 4.0 102.037781 16.0 103.041313 4.0 104.043991 4.0 104.049751 12.0 104.052628 10.0 104.055511 4.0 104.056953 4.0 105.022591 6.0 105.025482 4.0 105.280273 4.0 114.03611 8.0 114.039124 8.0 115.042343 4.0 115.045372 4.0 115.686768 4.0 115.691322 6.0 115.697403 4.0 115.701958 4.0 115.712593 4.0 115.75663 4.0 116.039307 17.0 116.051483 385.0 116.069733 6.0 116.072769 4.0 116.080383 6.0 116.106232 4.0 116.10775 4.0 117.029877 4.0 117.032944 6.0 117.03447 6.0 117.037521 6.0 117.039047 6.0 117.045158 4.0 117.046677 4.0 117.054321 10.0 117.060432 6.0 117.340118 4.0 118.021606 10.0 118.029266 33.0 118.032341 20.0 118.033882 20.0 118.044617 4.0 118.122849 4.0 130.02478 4.0 130.028 8.0 130.63237 4.0 130.633972 4.0 131.039291 206.0 131.05545 10.0 131.058685 8.0 131.076462 4.0 131.131424 4.0 131.624939 4.0 132.036652 22.0 132.039902 51.0 132.044769 67.0 132.056122 14.0 133.034546 4.0 133.05571 4.0 134.22258 4.0 134.733353 4.0 142.019684 4.0 142.023056 6.0 142.024734 6.0 142.031464 16.0 142.034836 8.0 142.039871 10.0 142.043243 4.0 142.048294 4.0 158.023941 4.0 158.526566 4.0 158.530121 4.0 159.033554 210.0 159.047791 18.0 159.051346 8.0 159.062027 4.0 159.149292 4.0 159.523514 4.0 159.532425 6.0 159.537766 4.0 159.543121 8.0 159.548477 6.0 159.610886 4.0 159.655472 4.0 159.882095 4.0 159.962433 4.0 159.966003 4.0 160.023148 13.0 160.039215 1229.0 160.06601 9.0 160.073151 11.0 160.082092 4.0 160.174988 4.0 160.269684 4.0 160.373367 4.0 160.971039 4.0 161.030151 4.0 161.031937 4.0 161.037323 10.0 161.040894 10.0 161.048065 8.0 161.051651 4.0 161.057022 6.0 161.153778 4.0 161.234436 4.0 161.593155 4.0 161.752914 4.0 161.819351 4.0 161.876816 4.0 161.927124 4.0 161.966644 4.0 162.094223 4.0 162.293793 4.0 162.66449 4.0 162.687897 4.0 162.768936 4.0 163.717682 4.0 164.042984 4.0 164.238327 4.0 164.406616 4.0 204.017151 18.0 204.025223 92.0 204.033295 104.0 204.04538 16.0 204.051437 10.0 205.026611 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720796 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MELATONIN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=896 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720796 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720796 SCANS=474 58.029881 8.0 58.032028 17.0 58.0331 17.0 58.036331 10.0 78.957672 2.0 84.046043 2.0 89.040024 3.0 90.035202 3.0 90.03788 2.0 90.040573 3.0 116.040833 2.0 116.051483 12.0 116.057564 2.0 116.059082 2.0 116.0606 2.0 116.065163 2.0 117.026833 2.0 117.032944 3.0 117.039047 3.0 118.02314 2.0 118.026207 4.0 118.02774 4.0 118.032341 7.0 118.036949 4.0 118.04155 3.0 118.04615 4.0 118.050751 2.0 131.034439 3.0 131.039291 2.0 132.039902 2.0 138.940979 3.0 138.944305 4.0 138.947632 3.0 140.96344 2.0 143.588608 2.0 143.591995 3.0 143.595367 5.0 143.600449 3.0 143.603836 3.0 144.023682 2.0 144.045715 391.0 144.07283 5.0 144.081299 3.0 144.103333 3.0 144.108414 2.0 144.115189 2.0 144.137222 2.0 144.746323 2.0 145.038605 2.0 145.043701 13.0 145.0522 60.0 145.055603 53.0 145.064102 5.0 145.065811 5.0 145.070908 2.0 145.094711 2.0 146.019547 2.0 146.024673 4.0 146.20726 2.0 146.461716 2.0 147.026062 3.0 147.031189 3.0 156.960953 2.0 157.049393 4.0 157.052933 2.0 157.056473 3.0 158.066544 2.0 159.024643 2.0 159.035324 4.0 160.03743 2.0 160.039215 2.0 160.041 2.0 172.041473 3.0 172.048889 3.0 173.063263 2.0 184.949661 3.0 215.421875 2.0 216.089584 174.0 216.118637 3.0 216.126938 2.0 217.084763 2.0 217.091003 4.0 217.101395 3.0 222.595947 2.0 230.388657 2.0 230.399368 2.0 231.06842 2.0 231.07486 4.0 231.077011 4.0 231.08345 2.0 231.087738 2.0 231.094177 4.0 231.098465 10.0 231.102753 27.0 231.113495 75.0 231.134949 5.0 231.143539 2.0 231.145676 2.0 231.182175 2.0 232.12114 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720797 PEPMASS=115.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MALEIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(=C\C(=O)O)\C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N PUBMED=444266 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720797 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720797 SCANS=475 57.03619 1.0 58.04171 1.0 71.008438 2.0 71.010818 3.0 71.013199 5.0 71.014389 5.0 71.016769 4.0 71.01915 3.0 71.027473 1.0 71.029846 1.0 71.050079 1.0 71.091743 1.0 71.245369 1.0 71.288269 1.0 71.566269 1.0 72.380676 1.0 72.714951 1.0 74.233589 1.0 74.779503 1.0 74.795372 1.0 75.007973 1.0 75.010406 1.0 75.051987 1.0 76.005272 1.0 81.940758 1.0 81.982933 1.0 97.001999 1.0 97.931618 2.0 98.035027 1.0 99.926872 1.0 114.9394 2.0 115.004494 2.0 115.007523 1.0 115.013573 1.0 118.928207 1.0 136.139694 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720798 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=KYNURENIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=3845 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720798 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720798 SCANS=476 50.003681 10.0 50.006672 10.0 50.008671 10.0 50.012661 20.0 65.999008 128.0 66.002449 143.0 66.004753 71.0 66.007042 56.0 66.012772 20.0 66.015068 15.0 68.011993 10.0 68.015488 15.0 68.016647 15.0 68.017807 15.0 89.029358 10.0 102.029221 31.0 102.034927 41.0 102.037781 41.0 102.040627 41.0 114.039124 10.0 115.037804 15.0 115.043854 31.0 116.045387 26.0 116.049957 82.0 116.052994 51.0 116.056038 46.0 117.042107 10.0 118.033882 10.0 126.042603 10.0 143.032593 10.0 143.037659 20.0 143.046097 10.0 143.586914 10.0 143.588608 10.0 143.591995 26.0 143.598755 15.0 143.602142 15.0 143.610596 16.0 143.627518 11.0 143.637665 11.0 143.891571 11.0 143.898346 11.0 143.930527 11.0 143.940689 11.0 144.027069 10.0 144.045715 2857.0 144.06604 29.0 144.07283 13.0 144.079605 6.0 144.088074 15.0 144.098236 10.0 144.105026 10.0 144.123657 10.0 144.164337 15.0 144.315231 6.0 144.9655 10.0 145.038605 10.0 145.047104 20.0 145.050507 31.0 145.053909 20.0 145.062408 10.0 145.179749 10.0 145.676865 10.0 145.958145 10.0 146.067322 10.0 146.294327 10.0 146.366058 10.0 146.468552 10.0 147.015793 10.0 147.634369 10.0 148.075531 10.0 188.022614 15.0 188.032303 66.0 188.038101 51.0 188.040039 51.0 334.65036 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720799 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-HYDROXYPHENYLACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1CC(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=127 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720799 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720799 SCANS=477 65.022072 10.0 75.021423 10.0 77.035187 10.0 77.037666 10.0 77.038902 10.0 77.042618 20.0 77.046341 10.0 77.050056 10.0 77.06617 10.0 79.0681 10.0 79.086929 10.0 79.181107 10.0 80.004799 10.0 80.022476 10.0 93.032173 10.0 93.036247 10.0 105.029823 20.0 105.04863 10.0 107.04026 10.0 107.047562 41.0 107.050484 102.0 107.053413 92.0 107.056328 20.0 107.05925 10.0 107.060707 10.0 107.065086 10.0 107.087013 10.0 107.114761 10.0 107.519867 10.0 108.019623 10.0 108.60289 10.0 108.77951 10.0 109.948761 10.0 121.02964 10.0 132.904312 10.0 132.905945 10.0 151.031128 20.0 151.034592 102.0 151.038071 112.0 151.043274 123.0 151.048477 20.0 151.050217 20.0 151.609406 10.0 151.739807 10.0 152.112183 10.0 152.256729 10.0 153.240768 10.0 153.282715 10.0 153.328171 10.0 153.635986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720800 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MANDELIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)[C@@H](C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=439616 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720800 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720800 SCANS=478 65.022072 10.0 75.021423 10.0 77.035187 10.0 77.037666 10.0 77.038902 10.0 77.042618 20.0 77.046341 10.0 77.050056 10.0 77.06617 10.0 79.0681 10.0 79.086929 10.0 79.181107 10.0 80.004799 10.0 80.022476 10.0 93.032173 10.0 93.036247 10.0 105.029823 20.0 105.04863 10.0 107.04026 10.0 107.047562 41.0 107.050484 102.0 107.053413 92.0 107.056328 20.0 107.05925 10.0 107.060707 10.0 107.065086 10.0 107.087013 10.0 107.114761 10.0 107.519867 10.0 108.019623 10.0 108.60289 10.0 108.77951 10.0 109.948761 10.0 121.02964 10.0 132.904312 10.0 132.905945 10.0 151.031128 20.0 151.034592 102.0 151.038071 112.0 151.043274 123.0 151.048477 20.0 151.050217 20.0 151.609406 10.0 151.739807 10.0 152.112183 10.0 152.256729 10.0 153.240768 10.0 153.282715 10.0 153.328171 10.0 153.635986 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720801 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLUTARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)O)CC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=743 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720801 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720801 SCANS=479 59.014801 20.0 59.01696 20.0 69.038033 51.0 69.040382 61.0 69.0439 20.0 86.82402 21.0 86.975357 21.0 87.039879 73.0 87.045151 323.0 87.047783 230.0 87.054367 52.0 87.059639 52.0 113.019287 31.0 113.022293 20.0 113.026787 31.0 131.029587 51.0 131.034439 92.0 131.039291 61.0 131.044144 20.0 131.045746 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720802 PEPMASS=174.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=802 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720802 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720802 SCANS=480 61.999279 10.0 86.983253 10.0 128.044312 15.0 128.047516 36.0 128.050705 41.0 128.053909 31.0 130.065018 117.0 130.068237 112.0 130.073074 46.0 130.961731 10.0 130.964966 10.0 130.966583 10.0 130.968201 10.0 130.973038 10.0 174.019165 10.0 174.056412 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720803 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CAFFEIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1/C=C\C(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=1549111 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720803 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720803 SCANS=481 58.23008 7.0 89.036018 10.0 89.041344 10.0 90.999573 7.0 106.0392 7.0 106.040657 7.0 107.047562 7.0 107.050484 7.0 107.053413 10.0 117.029877 7.0 117.031418 7.0 117.037521 7.0 117.042107 7.0 134.028015 10.0 134.034561 41.0 134.037827 48.0 134.041092 27.0 134.044357 17.0 134.047638 7.0 134.050903 7.0 134.985825 7.0 135.038315 51.0 135.041595 109.0 135.044876 153.0 135.053085 48.0 135.059647 10.0 135.062927 7.0 136.918274 7.0 179.023224 7.0 179.028885 20.0 179.030777 20.0 179.040222 17.0 179.05722 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720804 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PIMELIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCC(=O)O)CCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=385 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720804 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720804 SCANS=482 54.011108 20.0 67.054893 20.0 69.034523 112.0 69.038033 61.0 69.040382 82.0 69.0439 31.0 77.041382 20.0 77.042618 20.0 93.032173 61.0 93.040337 41.0 94.748894 21.0 94.777748 22.0 95.040443 22.0 95.050072 929.0 95.061081 123.0 95.067963 45.0 95.077599 11.0 95.208412 11.0 96.054688 20.0 96.764389 20.0 96.767174 31.0 96.78244 20.0 96.886627 22.0 97.039543 22.0 97.065971 1313.0 97.077103 57.0 97.07988 56.0 97.082657 22.0 97.085442 12.0 97.150833 12.0 97.173103 22.0 98.067177 31.0 98.473007 20.0 98.663643 20.0 99.791443 20.0 103.871262 21.0 103.901482 21.0 114.710983 21.0 114.978752 21.0 115.075661 489.0 115.087784 64.0 115.101402 11.0 115.399963 11.0 115.616943 11.0 125.276672 20.0 141.05397 133.0 141.057327 184.0 141.062347 72.0 141.065704 52.0 158.562119 20.0 158.569229 21.0 158.585236 21.0 158.592346 42.0 158.626114 21.0 158.900055 21.0 159.065598 796.0 159.079834 32.0 159.081619 32.0 159.085175 21.0 159.088745 11.0 159.478928 11.0 159.568085 11.0 160.073151 20.0 160.888657 11.0 161.04628 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720805 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N-ACETYL-L-PHENYLALANINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=74839 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720805 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720805 SCANS=483 57.038319 20.0 57.04258 20.0 57.853649 31.0 57.859009 21.0 57.860088 21.0 57.930981 21.0 58.032028 583.0 58.035259 517.0 58.037411 340.0 58.042782 109.0 58.048161 44.0 58.051392 20.0 58.053539 31.0 59.10376 21.0 70.026863 72.0 70.030403 216.0 70.035133 144.0 70.037491 62.0 70.038673 62.0 70.057579 20.0 72.005234 31.0 72.010033 204.0 72.013618 123.0 72.017212 51.0 72.023209 31.0 77.036423 20.0 77.037666 20.0 77.040154 41.0 77.042618 51.0 77.047577 31.0 77.056252 21.0 84.043457 20.0 84.051224 21.0 90.777496 21.0 90.835342 21.0 91.054787 630.0 91.058823 683.0 91.06691 121.0 91.070953 22.0 91.077682 21.0 91.501221 11.0 101.044838 21.0 101.053352 21.0 102.736298 21.0 102.739166 21.0 103.051338 270.0 103.055641 508.0 103.06424 141.0 103.067108 54.0 103.068542 54.0 103.071404 11.0 103.072838 11.0 103.080002 20.0 103.898613 11.0 104.643883 20.0 115.030228 20.0 116.052994 31.0 118.059952 20.0 118.066093 31.0 118.067627 31.0 145.062408 21.0 145.07431 21.0 146.060501 52.0 146.591583 21.0 146.600128 21.0 146.704422 21.0 147.043167 1145.0 147.0466 1427.0 147.058578 77.0 147.062012 77.0 147.06543 43.0 147.087692 21.0 147.09111 21.0 147.104813 11.0 148.048035 20.0 149.648102 11.0 160.06958 20.0 160.078522 20.0 162.085236 31.0 162.088837 41.0 162.094223 20.0 162.096024 20.0 162.097824 20.0 162.105011 20.0 162.140961 21.0 163.555161 22.0 163.562378 75.0 163.567795 32.0 163.654465 22.0 163.82608 22.0 164.055649 23.0 164.071915 2626.0 164.095428 23.0 164.102661 12.0 164.162338 12.0 164.189468 11.0 164.290787 12.0 164.473602 12.0 164.883026 20.0 165.062531 20.0 165.073425 31.0 165.077042 20.0 165.078857 20.0 165.207672 20.0 166.482101 20.0 166.934143 20.0 169.337631 20.0 190.058731 21.0 205.431091 21.0 205.439194 31.0 205.457397 21.0 205.46347 21.0 205.941315 21.0 206.06694 32.0 206.083145 1081.0 206.101395 54.0 206.107468 11.0 206.109497 11.0 206.170303 11.0 206.188538 11.0 206.525192 11.0 206.657074 11.0 206.864136 11.0 207.077377 20.0 207.083481 21.0 213.361023 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720806 PEPMASS=202.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TRYPTOPHANAMIDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15) INCHIAUX=JLSKPBDKNIXMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720806 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720806 SCANS=484 73.044128 2.0 129.06105 3.0 130.063751 5.0 130.066971 8.0 156.95607 2.0 202.080536 2.0 202.094589 13.0 202.098602 20.0 202.102615 13.0 202.104614 13.0 202.11264 4.0 202.120682 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720807 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="2,3-DIHYDROXYBENZOATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)O)C(=O)O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=19 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720807 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720807 SCANS=485 53.03933 51.0 53.041389 112.0 53.043442 153.0 53.045502 112.0 53.04858 41.0 53.057838 31.0 63.02404 20.0 63.025162 20.0 63.026279 20.0 63.030762 31.0 63.03524 42.0 64.806099 21.0 64.999443 31.0 65.003998 280.0 65.008553 209.0 65.010834 83.0 65.015381 31.0 65.018791 21.0 65.023354 20.0 65.03701 31.0 65.039284 61.0 65.042702 31.0 65.04612 31.0 65.047256 31.0 80.0214 20.0 80.023933 20.0 80.026451 71.0 80.028976 92.0 80.031502 41.0 80.730164 21.0 81.032333 93.0 81.034866 216.0 81.037407 196.0 81.041229 144.0 81.045036 52.0 81.050133 20.0 90.740051 21.0 90.74543 21.0 90.746773 21.0 90.83152 21.0 91.018631 316.0 91.022667 327.0 91.030746 42.0 91.038834 21.0 91.061737 20.0 93.804688 20.0 107.684143 20.0 107.69294 33.0 107.698799 23.0 108.02282 2109.0 108.033089 146.0 108.037491 60.0 108.040428 49.0 108.056557 12.0 108.212181 12.0 108.315002 20.0 108.68998 22.0 108.692917 31.0 108.694397 31.0 108.737083 20.0 108.757698 20.0 108.807747 23.0 108.899078 23.0 108.962433 23.0 108.963913 23.0 109.028763 2662.0 109.031708 2791.0 109.046448 25.0 109.139343 13.0 109.199806 23.0 109.456657 20.0 109.651703 20.0 109.940163 20.0 110.036392 20.0 110.369843 20.0 110.380234 20.0 110.519691 20.0 110.614693 20.0 111.663933 20.0 115.283524 21.0 152.541214 20.0 152.544693 31.0 152.555161 42.0 152.870926 21.0 153.007111 55.0 153.021072 1239.0 153.035049 22.0 153.049011 22.0 153.202744 11.0 153.302368 11.0 154.021606 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720808 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FERULATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC1=C(C=CC(=C1)/C=C/C(=O)O)O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=445858 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720808 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720808 SCANS=486 89.041557 8.0 89.04422 5.0 89.048218 5.0 106.040916 5.0 108.02282 5.0 117.034767 5.0 132.0224 8.0 133.026749 18.0 133.030014 20.0 133.03653 8.0 133.03978 5.0 134.036545 102.0 134.03981 82.0 134.051254 8.0 134.056152 5.0 149.058456 5.0 149.061905 8.0 149.065353 8.0 178.025894 18.0 178.027786 18.0 178.031555 10.0 193.036896 8.0 193.04277 8.0 193.044739 8.0 193.046692 8.0 193.050613 18.0 193.054535 8.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720809 PEPMASS=464.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=GLYCOCHOLATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=10140 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720809 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720809 SCANS=487 69.032318 31.0 69.035843 41.0 69.03701 41.0 69.03936 41.0 71.05381 41.0 72.04493 82.0 72.047333 41.0 72.052116 41.0 73.79895 82.0 73.807442 25.0 73.818352 36.0 73.872948 25.0 74.027122 4227.0 74.041702 67.0 74.045341 28.0 74.048988 41.0 74.057503 35.0 74.059921 35.0 84.048828 31.0 95.044792 41.0 95.053047 123.0 95.057182 31.0 95.058563 31.0 147.077805 31.0 154.124985 41.0 206.14859 31.0 219.139023 31.0 233.151047 41.0 236.213379 31.0 245.15094 41.0 259.169525 31.0 259.171783 31.0 259.176331 31.0 262.171295 102.0 262.178162 153.0 262.185028 143.0 262.194153 31.0 262.196442 31.0 262.221588 31.0 271.164124 41.0 271.201324 31.0 271.212952 61.0 272.199585 31.0 288.193756 31.0 288.200958 41.0 288.20575 41.0 290.21521 51.0 290.222412 31.0 302.212433 31.0 302.219818 41.0 308.22287 31.0 308.232788 31.0 314.19986 31.0 314.204865 31.0 314.212372 31.0 314.214874 31.0 314.224884 31.0 326.218964 51.0 328.213409 31.0 328.231293 31.0 328.233856 31.0 328.241516 31.0 330.242126 31.0 340.252899 31.0 343.269836 51.0 346.229187 31.0 346.231812 31.0 346.237061 71.0 346.244934 41.0 346.250183 31.0 351.235504 41.0 351.240784 51.0 353.238525 41.0 353.249146 71.0 353.254456 51.0 353.262421 31.0 356.264435 61.0 364.254639 31.0 366.275482 31.0 369.239929 41.0 369.245361 31.0 370.268768 31.0 371.25824 31.0 371.263672 31.0 380.239319 31.0 380.253082 31.0 380.255859 31.0 380.261353 61.0 380.266846 92.0 380.275116 31.0 380.283386 31.0 382.243256 31.0 382.251556 31.0 382.259827 51.0 382.270874 153.0 382.279144 143.0 382.284668 194.0 382.292938 71.0 382.295715 71.0 382.306763 31.0 384.277374 61.0 384.282898 61.0 384.288452 82.0 384.296753 71.0 384.307831 31.0 398.253021 31.0 398.258667 61.0 398.264282 71.0 398.269928 71.0 398.275574 71.0 398.278381 71.0 398.289642 41.0 398.29248 41.0 398.300934 31.0 398.34317 21.0 400.072235 21.0 400.258636 93.0 400.269928 343.0 400.275574 335.0 400.281219 315.0 400.286865 369.0 400.298157 297.0 400.306641 74.0 400.317932 71.0 400.323578 31.0 401.230804 21.0 401.287354 21.0 401.810699 21.0 402.303253 812.0 402.311737 834.0 402.334381 87.0 418.304718 31.0 420.293549 51.0 420.305115 92.0 420.316711 102.0 420.31958 102.0 420.325378 71.0 420.331177 71.0 420.339844 41.0 446.28537 51.0 446.297302 82.0 446.306244 71.0 446.312225 31.0 462.80249 51.0 462.814636 71.0 462.82373 102.0 462.832855 112.0 462.841949 92.0 462.851074 92.0 462.857147 102.0 462.86322 41.0 462.869293 31.0 462.878418 31.0 462.881439 31.0 462.917877 31.0 463.899475 47.0 464.060669 26.0 464.15799 27.0 464.200562 27.0 464.303986 11196.0 464.325287 478.0 464.33136 204.0 464.340485 61.0 465.183502 31.0 465.296173 31.0 465.311401 51.0 465.320557 31.0 465.634247 31.0 466.48761 31.0 466.877991 31.0 466.881042 31.0 467.274597 31.0 467.817963 31.0 468.126404 41.0 468.150848 51.0 468.156952 51.0 468.163055 51.0 468.175293 41.0 468.1875 31.0 468.205841 41.0 468.227203 31.0 468.477722 41.0 472.314209 31.0 472.734619 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720810 PEPMASS=165.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THIOPURINE S-METHYLESTER [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720810 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720810 SCANS=488 50.002769 17.0 50.005772 65.0 50.009762 41.0 50.013748 20.0 50.01675 14.0 57.80545 14.0 57.97839 781.0 57.990211 44.0 57.992359 30.0 57.99559 39.0 57.99773 27.0 58.000961 15.0 58.003109 12.0 58.00526 28.0 58.011711 16.0 58.049351 15.0 64.008492 977.0 64.018661 150.0 64.02092 90.0 64.023178 60.0 64.025436 31.0 64.027687 36.0 64.03109 20.0 64.033348 21.0 64.035606 24.0 64.057068 12.0 65.015381 526.0 65.017647 526.0 65.030167 47.0 65.032463 21.0 65.033592 21.0 65.035873 14.0 65.038147 18.0 65.048393 14.0 65.089394 11.0 66.011757 476.0 66.025543 42.0 66.028976 18.0 66.031273 11.0 66.035858 11.0 66.0588 14.0 67.029602 41.0 67.031914 54.0 67.034233 27.0 67.035378 27.0 67.038849 14.0 68.024948 14.0 68.026108 14.0 68.027283 14.0 68.028442 14.0 68.031937 14.0 69.977402 48.0 69.982117 17.0 69.983307 17.0 70.981239 24.0 70.984802 61.0 70.989563 34.0 70.996696 14.0 79.014313 37.0 79.020576 78.0 79.023087 48.0 81.725121 14.0 81.97673 1022.0 81.988243 106.0 81.995911 29.0 81.999741 22.0 82.004852 13.0 82.021477 12.0 82.031708 12.0 89.727577 14.0 89.732933 14.0 89.735611 24.0 90.011307 1972.0 90.026039 57.0 90.031403 20.0 90.035423 19.0 90.038094 13.0 90.043457 21.0 90.047478 13.0 90.06221 13.0 90.979584 14.0 91.019981 471.0 91.030746 29.0 91.033447 14.0 91.037491 14.0 92.026154 191.0 92.035622 34.0 95.977448 184.0 95.980217 160.0 95.987129 34.0 95.989899 31.0 95.998199 14.0 97.993332 37.0 97.994728 37.0 97.998917 17.0 98.001717 14.0 106.022018 14.0 106.029289 41.0 106.030746 41.0 106.035103 14.0 106.039467 20.0 108.984543 133.0 108.987488 140.0 108.990433 129.0 108.997803 14.0 109.002228 14.0 116.654793 20.0 116.65937 48.0 116.662422 27.0 117.021027 3470.0 117.039352 43.0 117.042397 30.0 117.045464 19.0 117.051567 25.0 117.083649 16.0 118.018837 17.0 118.024979 92.0 118.028053 163.0 118.03418 75.0 119.037842 744.0 119.047081 109.0 119.054787 15.0 119.087143 11.0 119.349167 14.0 121.983871 14.0 122.608353 14.0 122.990059 849.0 123.001007 86.0 123.005707 40.0 123.011978 18.0 123.022942 11.0 132.03862 44.0 132.043488 92.0 132.048355 71.0 132.05484 14.0 148.98436 34.0 148.991241 82.0 148.99469 68.0 148.998138 61.0 149.003311 17.0 149.524185 44.0 149.529358 68.0 149.532822 58.0 149.537994 68.0 149.541443 44.0 149.544907 51.0 149.551804 14.0 149.985443 19.0 150.001007 9681.0 150.016571 66.0 150.075363 12.0 150.509766 24.0 150.516693 17.0 150.52536 17.0 150.528824 14.0 150.976013 14.0 150.991638 14.0 150.993362 14.0 151.000305 54.0 151.002045 54.0 151.005508 41.0 151.007248 41.0 151.012451 17.0 151.015915 14.0 151.187714 17.0 151.594177 14.0 151.632416 14.0 151.733261 14.0 152.18399 14.0 152.307663 14.0 152.405243 14.0 152.548187 17.0 152.551666 14.0 152.5569 17.0 152.558655 17.0 152.563873 14.0 152.567368 17.0 152.570862 20.0 152.574341 14.0 152.583054 14.0 153.718658 14.0 164.506638 37.0 164.510269 31.0 164.51207 31.0 164.515701 31.0 164.521133 17.0 165.008591 12.0 165.024902 3474.0 165.043045 20.0 165.062988 12.0 165.081131 11.0 166.027496 14.0 166.029312 14.0 167.696075 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720811 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SODIUM BENZOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C(=O)O INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720811 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720811 SCANS=489 62.979221 2.0 65.040421 2.0 77.034119 4.0 77.036598 16.0 77.039078 20.0 77.041557 27.0 77.048988 6.0 77.057663 4.0 77.060143 2.0 77.072533 2.0 77.088654 2.0 77.661118 2.0 77.790558 2.0 77.91761 2.0 78.063477 2.0 78.622017 2.0 79.034393 2.0 79.300682 2.0 79.89769 2.0 80.18692 2.0 80.751717 2.0 91.024017 2.0 92.020729 2.0 92.026154 2.0 92.028847 2.0 92.035622 2.0 93.037842 2.0 94.033157 2.0 95.069557 2.0 120.017906 2.0 120.021004 2.0 120.646637 2.0 121.019081 2.0 121.022186 2.0 121.026848 4.0 121.029953 10.0 121.034607 8.0 121.03772 6.0 122.572403 2.0 123.934357 2.0 126.230019 2.0 1098.419556 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720812 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-AMINO-5-HYDROXYBENZOIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(C=C(C=C1N)O)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720812 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720812 SCANS=490 64.027687 7.0 66.000298 7.0 66.002586 7.0 66.034714 14.0 66.035858 14.0 66.040443 10.0 67.021507 10.0 107.711983 7.0 108.046303 116.0 108.055099 34.0 108.060966 7.0 108.068314 7.0 152.025543 17.0 152.030762 61.0 152.034256 58.0 152.037735 58.0 152.044693 17.0 152.048172 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720813 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CATECHOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)O)O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=289 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720813 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720813 SCANS=491 65.001717 41.0 81.034866 20.0 81.03614 20.0 81.038689 20.0 91.014603 20.0 91.015938 20.0 91.017288 20.0 91.018631 20.0 91.022667 41.0 108.01255 20.0 108.016953 61.0 108.02282 143.0 108.028687 51.0 108.037491 20.0 109.01844 21.0 109.031708 205.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720814 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXYBENZOATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(=O)O)O)O INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=72 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720814 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720814 SCANS=492 53.03727 31.0 53.0383 31.0 53.041389 102.0 53.043442 102.0 53.046532 71.0 53.05064 20.0 53.05167 20.0 53.054749 20.0 63.02404 41.0 63.027401 51.0 65.001717 92.0 65.006271 163.0 65.008553 174.0 65.010834 82.0 65.0131 31.0 65.015381 20.0 65.017647 20.0 65.027901 20.0 65.039284 31.0 65.043839 41.0 80.026451 41.0 80.027718 41.0 80.032768 20.0 81.029793 51.0 81.0336 133.0 81.037407 143.0 81.041229 92.0 81.04377 51.0 81.047577 20.0 90.734673 21.0 91.018631 271.0 91.025368 104.0 91.028061 42.0 91.032097 41.0 91.048264 11.0 107.684143 20.0 107.685608 20.0 107.688553 20.0 107.69294 33.0 107.758873 22.0 108.021347 1570.0 108.033089 106.0 108.036034 71.0 108.040428 36.0 108.171059 12.0 108.688507 51.0 108.692917 20.0 108.694397 20.0 108.697342 31.0 108.740028 33.0 108.941803 23.0 108.97422 23.0 109.028763 2563.0 109.044968 48.0 109.04792 75.0 109.224899 20.0 109.422691 13.0 109.571892 20.0 109.741898 20.0 109.891319 20.0 110.030472 20.0 110.306084 20.0 110.553833 20.0 110.71122 20.0 111.210876 20.0 121.314339 21.0 145.089996 21.0 152.534241 21.0 152.544693 21.0 153.019333 629.0 153.031555 42.0 153.033295 42.0 153.042038 11.0 153.249924 11.0 154.019852 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720815 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-HYDROXYPHENYLACETIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)[C@H](C(=O)O)O INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIAUX=IWYDHOAUDWTVEP-SSDOTTSWSA-N PUBMED=11914 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720815 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720815 SCANS=493 79.055733 31.0 92.024788 31.0 92.028847 20.0 106.039467 92.0 106.042374 153.0 106.052551 61.0 106.055458 20.0 106.059822 20.0 106.719437 44.0 106.726738 32.0 106.729652 22.0 107.052223 1569.0 107.071213 24.0 107.074127 12.0 107.079971 26.0 107.091652 20.0 107.306519 12.0 107.832161 20.0 108.049232 20.0 108.053627 31.0 108.060966 20.0 108.066841 20.0 108.069778 20.0 151.0298 31.0 151.038467 20.0 151.041946 82.0 151.048889 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720816 PEPMASS=187.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=10-HYDROXYDECANOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCCCC(=O)O)CCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=74300 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720816 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720816 SCANS=494 141.121414 72.0 141.124771 82.0 141.129807 133.0 141.138184 20.0 169.121384 31.0 169.125061 72.0 185.117249 41.0 185.121094 73.0 185.140305 21.0 185.219055 21.0 186.971558 21.0 187.00824 21.0 187.102844 21.0 187.124084 184.0 187.135681 960.0 187.153061 54.0 187.45639 11.0 187.597519 11.0 187.620728 11.0 187.663269 11.0 188.102524 11.0 188.131561 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720817 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3,4-DIHYDROXYPHENYLACETATE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1CC(=O)O)O)O INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=547 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720817 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720817 SCANS=495 67.019203 10.0 69.035843 10.0 71.016922 10.0 78.339371 10.0 93.032387 10.0 93.035118 10.0 94.2071 10.0 105.025742 10.0 108.016953 10.0 108.024277 10.0 108.025749 10.0 109.744858 10.0 122.032211 10.0 122.035316 10.0 122.040009 10.0 122.047813 10.0 122.09304 10.0 123.044861 41.0 123.049561 71.0 123.058952 10.0 139.016251 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720818 PEPMASS=202.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=N6-(DELTA2-ISOPENTENYL)-ADENINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)C INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=92180 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720818 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720818 SCANS=496 52.01313 8.0 53.018768 12.0 64.006233 108.0 64.010757 120.0 64.02092 16.0 65.017647 123.0 65.026756 22.0 65.030167 8.0 65.808907 12.0 65.811203 14.0 65.81234 14.0 66.011757 1046.0 66.022087 91.0 66.025543 54.0 66.030121 24.0 66.033562 15.0 66.034714 15.0 66.037003 22.0 66.04274 18.0 66.048477 13.0 66.053062 12.0 66.055359 7.0 66.088638 7.0 67.009956 8.0 68.022621 8.0 68.026108 29.0 68.027283 29.0 68.030769 14.0 68.033096 10.0 78.008614 29.0 78.011101 29.0 78.014839 35.0 78.018578 10.0 79.018066 161.0 79.020576 161.0 79.028107 33.0 79.033127 12.0 79.035637 10.0 79.040657 8.0 80.022667 8.0 80.023933 8.0 80.026451 18.0 80.027718 18.0 80.030243 18.0 90.01265 405.0 90.022034 27.0 90.028717 16.0 90.051491 8.0 91.015938 16.0 91.018631 29.0 91.024017 16.0 91.028061 10.0 91.029404 10.0 92.016663 12.0 92.023438 213.0 92.026154 253.0 92.028847 260.0 92.043747 8.0 105.018509 69.0 105.02285 86.0 105.034416 10.0 105.699562 8.0 105.701019 8.0 106.030746 615.0 106.042374 48.0 106.046738 20.0 106.049637 14.0 106.052551 11.0 106.064178 7.0 106.141251 7.0 106.706322 12.0 107.015701 8.0 107.02446 9.0 107.037613 657.0 107.049294 46.0 107.05806 9.0 107.060982 16.0 107.075577 9.0 107.084351 9.0 107.119423 7.0 117.021027 744.0 117.042397 13.0 117.046989 11.0 117.056152 7.0 117.069901 7.0 118.026512 84.0 118.031113 90.0 118.040314 16.0 119.033218 74.0 119.036301 80.0 119.039383 86.0 119.050163 14.0 131.023468 14.0 131.02832 14.0 131.033173 14.0 131.03801 14.0 131.613953 10.0 131.618805 20.0 131.622055 22.0 131.626907 14.0 131.628525 14.0 132.032135 3653.0 132.056473 29.0 132.059708 23.0 132.110016 8.0 132.122986 8.0 132.613495 8.0 132.618378 25.0 132.621628 25.0 132.624878 39.0 132.629761 29.0 132.633011 20.0 132.636261 16.0 132.642761 12.0 132.644394 12.0 132.652527 8.0 132.994186 7.0 133.03978 5470.0 133.059326 31.0 133.067459 10.0 133.072342 9.0 133.082123 9.0 133.085373 11.0 133.093521 10.0 133.303696 8.0 133.621719 18.0 133.629883 53.0 133.633148 45.0 133.641312 10.0 133.644577 18.0 133.700073 8.0 133.811096 8.0 133.874786 8.0 133.896027 8.0 133.953201 8.0 133.964645 7.0 133.985886 8.0 133.994049 8.0 134.025101 9.0 134.031647 8.0 134.046356 4558.0 134.069229 20.0 134.07251 23.0 134.077408 8.0 134.110107 9.0 134.152618 11.0 134.240921 8.0 134.250732 8.0 134.255646 10.0 134.268738 10.0 134.325989 8.0 134.366898 8.0 134.373444 8.0 134.404541 8.0 134.442184 8.0 134.461823 8.0 134.46347 8.0 134.486389 8.0 134.497849 8.0 134.533859 8.0 134.553513 8.0 134.579712 8.0 134.605927 8.0 134.635406 8.0 134.653427 8.0 134.736984 8.0 134.812378 8.0 134.827133 10.0 134.928772 8.0 135.038666 10.0 135.046875 41.0 135.055069 29.0 135.08461 8.0 135.183075 8.0 135.217545 8.0 135.219193 8.0 135.224106 8.0 135.294708 8.0 135.334122 8.0 135.417892 8.0 135.424469 8.0 135.468826 10.0 135.472107 8.0 135.48526 10.0 135.495117 8.0 135.496765 8.0 135.634827 12.0 135.736786 8.0 135.754883 10.0 135.870041 8.0 135.937515 8.0 135.972092 8.0 135.99678 8.0 136.120285 8.0 136.143341 8.0 136.164764 8.0 136.199356 8.0 136.210892 10.0 136.235596 8.0 136.250427 8.0 136.29657 8.0 136.33284 10.0 136.489471 8.0 136.497726 10.0 136.50267 10.0 136.603302 8.0 136.64621 8.0 136.765045 8.0 137.918182 8.0 138.160355 8.0 144.022385 16.0 144.02916 84.0 144.032547 98.0 144.044403 12.0 145.044098 14.0 145.047501 18.0 145.050888 35.0 145.054291 37.0 145.057693 18.0 145.061096 12.0 146.047241 186.0 146.052353 141.0 146.062592 14.0 146.06601 8.0 147.046997 22.0 147.053848 55.0 147.057266 51.0 157.042755 10.0 158.038574 90.0 158.047455 286.0 158.061646 22.0 158.065201 14.0 158.068741 10.0 159.053574 10.0 159.057129 18.0 159.064255 14.0 159.06781 10.0 159.071365 8.0 160.053955 8.0 160.061096 31.0 160.075378 14.0 160.080734 8.0 171.049042 8.0 171.069351 8.0 172.056763 37.0 172.060471 47.0 172.066025 53.0 172.073441 14.0 186.071167 41.0 186.078873 59.0 186.082718 61.0 186.090424 16.0 186.094284 8.0 187.079681 41.0 187.085464 84.0 187.091263 61.0 187.098984 8.0 187.102844 8.0 200.094666 18.0 201.464905 8.0 201.470917 16.0 201.476929 16.0 201.478928 16.0 201.482941 14.0 201.486954 16.0 202.088562 7.0 202.108627 2295.0 202.130707 31.0 202.136734 9.0 202.140747 7.0 203.099289 8.0 203.109344 33.0 203.115372 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720819 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXYANTHRANILATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=86 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720819 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720819 SCANS=497 50.007759 10.0 65.001717 15.0 65.003998 31.0 65.007408 36.0 65.011963 10.0 65.017647 10.0 65.035873 10.0 81.034866 10.0 91.019981 92.0 107.031769 36.0 107.037613 158.0 107.040527 117.0 107.046371 51.0 107.053673 15.0 107.709053 10.0 107.710518 10.0 108.037491 32.0 108.043358 218.0 108.046303 229.0 108.050697 166.0 108.059502 26.0 108.063904 10.0 108.074181 10.0 109.348862 10.0 152.025543 20.0 152.032516 41.0 152.035995 26.0 152.042953 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720820 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=METHYLMALONATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C(=O)O)C(=O)O INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N PUBMED=487 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720820 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720820 SCANS=498 54.859051 10.0 55.017052 10.0 55.019138 20.0 55.022289 31.0 55.025421 41.0 55.031712 10.0 55.0359 10.0 55.063129 10.0 73.026031 10.0 73.029648 10.0 83.937561 10.0 99.924301 10.0 99.925697 10.0 99.928528 41.0 99.934174 10.0 99.952522 10.0 99.962402 10.0 116.930939 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720821 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CORTISOL 21-ACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=5744 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720821 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720821 SCANS=499 59.018169 14.0 59.02034 4.0 59.02142 4.0 282.105377 4.0 282.117249 4.0 282.121979 4.0 282.124359 4.0 297.139038 4.0 297.141479 4.0 297.153656 4.0 301.187469 4.0 301.194824 4.0 331.18689 4.0 331.189453 4.0 331.197174 6.0 343.17569 4.0 343.183533 4.0 343.186157 4.0 343.199219 4.0 403.192841 4.0 403.198517 4.0 403.204193 6.0 403.212677 8.0 403.218353 6.0 403.226868 8.0 403.232544 4.0 403.243866 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720822 PEPMASS=173.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETAMIDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=397 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720822 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720822 SCANS=500 76.969704 4.0 76.972183 2.0 79.962059 2.0 116.047211 5.0 116.051773 8.0 116.05481 4.0 127.650383 2.0 127.658363 3.0 128.049438 81.0 128.062225 11.0 128.067017 4.0 128.076599 2.0 128.078201 2.0 129.048218 2.0 129.056244 4.0 129.059448 2.0 129.064255 4.0 129.655136 4.0 129.659958 2.0 129.663177 3.0 130.05249 3.0 130.066971 177.0 130.07663 35.0 130.079849 13.0 130.084686 5.0 130.087906 2.0 130.091125 2.0 130.095963 4.0 130.100784 4.0 130.458511 2.0 130.669815 2.0 131.041245 2.0 131.065491 2.0 131.070343 2.0 131.445572 2.0 136.931839 2.0 136.93515 4.0 136.936798 4.0 141.050995 2.0 143.058304 2.0 143.059998 2.0 143.065063 4.0 146.060883 5.0 146.06601 3.0 146.074539 2.0 154.946304 2.0 157.048065 2.0 172.536713 3.0 173.069321 162.0 173.073029 178.0 173.091599 5.0 173.108322 3.0 173.117615 2.0 173.182632 2.0 174.021515 2.0 174.071793 3.0 175.881317 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720823 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HIPPURATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C(=O)NCC(=O)O INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=464 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720823 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720823 SCANS=501 56.015259 31.0 56.017368 31.0 56.022659 20.0 56.13895 21.0 76.802589 21.0 76.805069 21.0 77.040314 761.0 77.051468 66.0 77.056427 33.0 77.058907 11.0 77.065102 11.0 77.092369 23.0 77.597679 11.0 104.051453 20.0 112.58326 20.0 116.048729 20.0 132.040253 61.0 132.045105 82.0 132.048355 61.0 132.056473 41.0 132.093781 21.0 132.997452 21.0 133.638046 21.0 134.034912 21.0 134.061066 697.0 134.064331 520.0 134.075775 32.0 134.079041 11.0 134.080673 11.0 134.087219 11.0 134.275269 11.0 135.142044 11.0 160.041443 20.0 160.046799 41.0 177.495117 42.0 177.50264 21.0 177.512039 21.0 178.037201 32.0 178.050385 817.0 178.054153 619.0 178.06546 64.0 178.072998 32.0 179.069061 11.0 179.205109 11.0 180.801773 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720824 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ETHYLMALONIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=11756 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720824 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720824 SCANS=502 54.016399 20.0 54.083858 10.0 60.01141 10.0 60.015781 10.0 69.031143 10.0 69.033493 20.0 69.034668 20.0 69.03701 20.0 69.03936 41.0 69.042877 20.0 69.049911 20.0 69.997482 10.0 70.697258 10.0 70.86235 10.0 86.975563 10.0 87.038773 10.0 87.041397 41.0 87.045357 71.0 87.047989 82.0 87.051941 61.0 87.063797 10.0 87.084869 10.0 87.464699 10.0 87.66153 10.0 87.723663 10.0 87.800369 10.0 87.865196 10.0 88.062477 10.0 88.323662 10.0 88.57061 10.0 88.79129 10.0 106.579483 10.0 131.03479 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720825 PEPMASS=523.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="3,5-DIIODO-L-THYRONINE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) INCHIAUX=ZHSOTLOTTDYIIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720825 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720825 SCANS=503 72.00779 20.0 72.010193 41.0 72.013779 17.0 72.016167 17.0 88.236107 7.0 104.364166 7.0 126.507736 7.0 126.512497 10.0 126.514091 10.0 126.51886 10.0 126.607803 7.0 126.614151 7.0 126.79213 7.0 126.889107 11.0 126.903427 1117.0 126.927277 15.0 126.935226 8.0 126.938423 10.0 126.943176 10.0 127.916893 7.0 128.804565 7.0 129.505676 7.0 129.833618 7.0 222.04509 7.0 222.057709 7.0 224.073395 7.0 224.077621 7.0 322.945648 10.0 322.95578 14.0 322.960876 27.0 322.971008 17.0 322.976074 14.0 379.933838 7.0 379.939331 10.0 379.953094 10.0 379.958588 10.0 379.966858 7.0 395.951843 7.0 395.954651 7.0 396.986267 7.0 396.991882 7.0 506.821564 14.0 506.824738 14.0 506.834259 24.0 506.843811 61.0 506.853333 99.0 506.862885 126.0 506.869232 116.0 506.87558 92.0 506.878784 92.0 506.888306 27.0 506.894653 24.0 506.913727 7.0 522.210938 7.0 522.243164 7.0 523.84137 10.0 523.847839 10.0 523.863953 79.0 523.889832 268.0 523.91571 71.0 523.922119 37.0 527.904236 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720826 PEPMASS=115.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FUMARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(=C/C(=O)O)\C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=444972 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720826 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720826 SCANS=504 71.000267 2.0 71.010971 2.0 71.015732 4.0 75.011803 2.0 75.013023 2.0 81.939667 2.0 97.927658 2.0 97.931847 2.0 97.93325 2.0 97.934647 2.0 115.001747 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720827 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-HYDROXYBENZALDEHYDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C=O)O INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=126 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720827 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720827 SCANS=505 51.02821 5.0 53.004379 3.0 53.007462 4.0 53.009521 3.0 63.02404 6.0 63.026279 6.0 63.030762 4.0 64.032219 4.0 65.003998 21.0 65.006271 22.0 65.010834 12.0 65.0131 12.0 65.016518 4.0 65.041557 55.0 65.050667 13.0 65.063187 4.0 65.074577 3.0 67.018044 8.0 67.021507 8.0 67.023827 4.0 67.02729 5.0 73.005524 4.0 73.010353 3.0 75.024017 6.0 75.026466 5.0 75.027687 5.0 77.040314 3.0 91.019981 151.0 91.030746 15.0 91.03614 10.0 91.038834 3.0 91.736557 5.0 91.739273 13.0 91.743317 18.0 91.748734 14.0 91.752777 6.0 91.756844 4.0 91.758186 4.0 91.767662 3.0 91.813637 3.0 92.028847 2162.0 92.046463 27.0 92.050522 17.0 92.05323 13.0 92.057297 6.0 92.058647 6.0 92.062714 7.0 92.065422 7.0 92.069489 3.0 92.074913 4.0 92.077606 6.0 92.087097 5.0 92.091164 4.0 92.093872 3.0 92.095222 3.0 92.099289 4.0 92.101997 4.0 92.104713 4.0 92.112839 3.0 92.119614 3.0 92.13723 3.0 92.145363 3.0 92.18602 3.0 92.192787 3.0 92.35688 3.0 92.430161 4.0 92.723557 4.0 92.745308 5.0 92.74939 4.0 92.757553 3.0 92.828262 4.0 92.869072 3.0 92.952072 3.0 93.011971 3.0 93.036484 240.0 93.054176 6.0 93.055542 6.0 93.060989 4.0 93.063713 4.0 93.066437 5.0 93.070534 4.0 93.074608 4.0 93.084137 4.0 93.089592 4.0 93.12365 4.0 93.138634 3.0 93.172699 3.0 93.216309 3.0 93.238121 5.0 93.240837 3.0 93.254478 4.0 93.364937 3.0 93.377213 5.0 93.434517 3.0 93.4468 3.0 93.471367 3.0 93.767776 3.0 93.797852 3.0 93.800583 4.0 94.035896 4.0 94.042747 3.0 94.06739 3.0 94.104362 3.0 94.120796 4.0 94.131752 3.0 94.277 3.0 94.554077 3.0 94.820587 3.0 95.00901 4.0 95.011757 4.0 95.015892 6.0 95.0214 3.0 95.024147 3.0 95.467789 3.0 96.014793 3.0 108.016953 5.0 108.019882 11.0 108.02282 8.0 119.010117 7.0 119.011658 7.0 119.01474 8.0 119.017822 5.0 119.643929 3.0 119.64856 3.0 119.651649 4.0 120.008629 5.0 120.019447 311.0 120.022552 340.0 120.034927 29.0 120.041107 6.0 120.045753 3.0 120.05658 4.0 120.645103 7.0 120.648193 13.0 120.651299 29.0 120.654404 20.0 120.657501 19.0 120.662163 7.0 120.665253 8.0 120.669907 5.0 120.683861 3.0 120.981812 5.0 121.029953 2443.0 121.048592 23.0 121.053253 12.0 121.057907 7.0 121.059464 7.0 121.064133 4.0 121.06723 3.0 121.070343 3.0 121.076553 3.0 121.08432 4.0 121.099854 5.0 121.104523 3.0 121.10762 3.0 121.191528 3.0 121.23349 3.0 121.396759 3.0 121.42009 3.0 121.482323 5.0 121.502563 3.0 121.504112 3.0 121.51033 3.0 121.527451 3.0 121.606827 4.0 121.64109 3.0 121.676903 4.0 121.743874 3.0 121.74543 3.0 121.778137 4.0 121.909042 3.0 121.948013 6.0 122.02597 6.0 122.029091 6.0 122.035316 14.0 122.069641 3.0 122.125793 4.0 122.147636 4.0 122.174156 3.0 122.199127 3.0 122.203812 3.0 122.20694 3.0 122.220993 3.0 122.231911 3.0 122.256882 3.0 122.369293 3.0 122.372421 3.0 122.409897 3.0 122.48645 3.0 122.502083 3.0 122.542702 3.0 122.588028 3.0 122.727173 3.0 122.785049 3.0 122.806953 3.0 122.902397 3.0 122.908661 3.0 122.911789 3.0 122.932137 3.0 123.001007 3.0 123.065224 3.0 123.102814 3.0 123.115341 3.0 123.146667 3.0 123.322189 3.0 123.366089 3.0 123.381767 6.0 123.386467 4.0 123.395889 3.0 123.413139 3.0 123.874649 3.0 124.524422 3.0 125.280151 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720828 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3(2-HYDROXYPHENYL)PROPANOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)CCC(=O)O)O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=873 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720828 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720828 SCANS=506 59.02034 20.0 65.040421 41.0 65.044983 20.0 78.962868 20.0 91.056351 20.0 93.031036 41.0 93.035118 51.0 93.037842 61.0 93.041924 31.0 105.712631 90.0 105.718437 32.0 105.737297 22.0 106.043823 2058.0 106.052551 156.0 106.058357 48.0 106.064178 12.0 106.067093 22.0 106.080177 12.0 106.372627 12.0 107.047829 20.0 107.17202 20.0 107.512817 20.0 107.890808 20.0 117.03019 20.0 117.034767 20.0 117.040878 20.0 119.040916 20.0 119.048622 163.0 119.050163 163.0 119.056328 51.0 119.059402 61.0 119.068649 21.0 120.683861 51.0 120.693169 53.0 120.727287 23.0 120.955406 23.0 121.065666 2949.0 121.082764 25.0 121.088982 13.0 121.10141 20.0 121.258362 12.0 121.393646 13.0 121.720497 21.0 121.843582 20.0 122.071198 51.0 123.149803 20.0 123.373932 20.0 123.493134 20.0 145.030487 31.0 146.025055 21.0 146.644974 21.0 146.946014 21.0 147.036728 165.0 147.043564 362.0 147.046997 312.0 147.050415 269.0 147.053848 93.0 147.057266 31.0 147.921356 21.0 148.8517 21.0 152.199661 21.0 164.52475 21.0 164.541046 21.0 164.582703 21.0 165.023087 21.0 165.048477 292.0 165.057556 733.0 165.06662 137.0 165.070251 53.0 165.075684 31.0 165.823822 11.0 166.062057 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720829 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-QUINOLINECARBOXYLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C=CC(=N2)C(=O)O INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=7124 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720829 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720829 SCANS=507 79.959534 5.0 79.960793 5.0 127.663147 5.0 128.047852 5.0 128.054245 5.0 129.051422 5.0 172.036407 5.0 172.0401 5.0 172.041962 5.0 172.043808 5.0 172.095657 5.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720830 PEPMASS=162.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PTERINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1CN=C(N1)S INCHI=InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) INCHIAUX=PDQAZBWRQCGBEV-UHFFFAOYSA-N PUBMED=7300 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720830 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720830 SCANS=508 50.003769 2.0 50.007759 3.0 50.011761 2.0 65.0131 5.0 65.015381 3.0 65.017647 3.0 65.019943 3.0 65.024483 2.0 66.01062 2.0 66.011757 2.0 67.030746 4.0 67.031914 4.0 67.034233 4.0 67.035378 4.0 67.041161 2.0 73.949409 2.0 92.022079 3.0 92.024788 5.0 92.028847 12.0 119.033218 26.0 119.036301 32.0 119.048622 4.0 120.016373 2.0 120.021004 2.0 120.39093 2.0 144.030853 2.0 161.891632 2.0 162.028183 2.0 162.031769 6.0 162.040756 22.0 162.049744 12.0 162.053329 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720831 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-AMINOBENZOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=978 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720831 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720831 SCANS=509 50.007759 10.0 65.03701 10.0 65.040421 26.0 65.042702 15.0 65.044983 15.0 65.050667 10.0 80.968803 10.0 90.050163 10.0 91.774422 10.0 91.78389 10.0 92.049171 328.0 92.05188 338.0 92.061363 37.0 92.064072 21.0 92.069489 16.0 92.083031 10.0 92.104713 10.0 92.107422 10.0 92.675987 10.0 136.036301 31.0 136.041229 51.0 136.044525 20.0 136.049469 15.0 136.052765 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720832 PEPMASS=108.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-AMINOPHENOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=[O-]S(=O)(=O)SS(=O)(=O)[O-] INCHI=InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 INCHIAUX=KRURGYOKPVLRHQ-UHFFFAOYSA-L PUBMED=491 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720832 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720832 SCANS=510 50.004768 2.0 50.010761 2.0 63.025162 3.0 63.027401 3.0 65.002861 3.0 65.005127 4.0 78.03479 2.0 78.03978 2.0 81.0336 4.0 81.03614 4.0 81.041229 3.0 81.04377 2.0 90.032738 3.0 90.036758 3.0 90.038094 3.0 91.015938 4.0 91.019981 3.0 91.022667 5.0 91.028061 2.0 91.029404 2.0 92.030197 2.0 106.700493 2.0 107.040527 88.0 107.049294 7.0 107.053673 5.0 107.056587 2.0 107.060982 2.0 107.122337 2.0 107.927467 2.0 108.034554 3.0 108.04483 146.0 108.049232 120.0 108.063904 5.0 108.068314 3.0 108.069778 3.0 108.072708 2.0 108.138763 2.0 109.573372 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720833 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-AMINO-4-HYDROXYBENZOIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(=O)O)N)O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=65083 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720833 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720833 SCANS=511 67.044632 10.0 78.036041 10.0 80.061821 10.0 81.0336 10.0 91.021317 10.0 107.036148 51.0 107.037613 51.0 107.040527 31.0 107.041992 31.0 107.049294 10.0 107.053673 10.0 107.056587 10.0 107.084351 10.0 107.707588 10.0 108.037491 20.0 108.040428 20.0 108.046303 112.0 108.052162 41.0 108.060966 20.0 109.03318 20.0 123.00415 10.0 149.916306 10.0 151.005508 10.0 152.030762 10.0 152.034256 10.0 152.082993 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720834 PEPMASS=183.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DIHYDROXYMANDELIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C(C(=O)O)O)O)O INCHI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N PUBMED=85782 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720834 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720834 SCANS=512 81.039963 20.0 92.028847 31.0 108.02282 31.0 109.028763 20.0 109.04055 20.0 136.016541 51.0 136.018188 51.0 136.019836 51.0 137.017761 102.0 137.02272 225.0 137.027679 265.0 137.035934 41.0 137.040894 20.0 183.023804 20.0 183.025726 20.0 183.029541 20.0 183.035263 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720835 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ANTHRANILATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=227 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720835 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720835 SCANS=513 50.007759 10.0 65.03701 10.0 65.040421 26.0 65.042702 15.0 65.044983 15.0 65.050667 10.0 80.968803 10.0 90.050163 10.0 91.774422 10.0 91.78389 10.0 92.049171 328.0 92.05188 338.0 92.061363 37.0 92.064072 21.0 92.069489 16.0 92.083031 10.0 92.104713 10.0 92.107422 10.0 92.675987 10.0 136.036301 31.0 136.041229 51.0 136.044525 20.0 136.049469 15.0 136.052765 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720836 PEPMASS=174.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720836 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720836 SCANS=514 61.991619 10.0 61.996071 10.0 86.976883 10.0 128.047852 77.0 128.051041 82.0 128.062225 15.0 128.065414 15.0 128.068619 10.0 129.059448 10.0 130.065369 214.0 130.07341 71.0 130.078247 31.0 130.081467 15.0 130.962082 15.0 174.053177 15.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720837 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-METHYLMALEATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C/C(=C/C(=O)O)/C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N PUBMED=643798 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720837 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720837 SCANS=515 61.99073 2.0 72.014038 2.0 84.766373 2.0 84.778069 2.0 84.941933 2.0 85.029121 29.0 85.034332 25.0 85.04084 2.0 85.046043 4.0 85.04995 4.0 85.234917 2.0 85.495796 2.0 85.907471 2.0 86.035751 2.0 86.139229 2.0 86.714073 2.0 86.75351 2.0 86.878471 2.0 87.065422 2.0 87.273666 2.0 87.277634 2.0 87.790108 2.0 88.042931 2.0 128.625656 2.0 129.013412 4.0 129.016617 6.0 129.019821 8.0 129.023041 8.0 129.027847 4.0 129.031052 6.0 129.03746 2.0 129.080765 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720838 PEPMASS=145.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=KETOGLUTARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720838 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720838 SCANS=516 56.962959 2.0 56.969349 2.0 57.038631 2.0 57.048229 2.0 57.068489 2.0 57.9356 2.0 59.012951 2.0 81.031349 2.0 83.05294 2.0 83.502548 2.0 98.936447 2.0 100.044647 2.0 101.021317 2.0 101.036926 2.0 101.05822 2.0 116.122162 2.0 126.674988 2.0 143.887405 2.0 144.923935 2.0 145.007217 2.0 145.017426 2.0 145.901093 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720839 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ITACONATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N PUBMED=811 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720839 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720839 SCANS=517 61.99073 2.0 72.014038 2.0 84.766373 2.0 84.778069 2.0 84.941933 2.0 85.029121 29.0 85.034332 25.0 85.04084 2.0 85.046043 4.0 85.04995 4.0 85.234917 2.0 85.495796 2.0 85.907471 2.0 86.035751 2.0 86.139229 2.0 86.714073 2.0 86.75351 2.0 86.878471 2.0 87.065422 2.0 87.273666 2.0 87.277634 2.0 87.790108 2.0 88.042931 2.0 128.625656 2.0 129.013412 4.0 129.016617 6.0 129.019821 8.0 129.023041 8.0 129.027847 4.0 129.031052 6.0 129.03746 2.0 129.080765 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720840 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MONO-METHYL GLUTARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC(=O)CCCC(=O)O INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N PUBMED=73917 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720840 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720840 SCANS=518 57.03437 4.0 57.036499 8.0 57.0397 4.0 57.041828 4.0 57.043961 3.0 71.049301 2.0 71.050491 2.0 71.052872 2.0 72.940659 2.0 101.059639 4.0 101.063904 4.0 144.896744 2.0 145.044632 2.0 145.046326 2.0 145.049728 2.0 145.051422 2.0 145.054825 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720841 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-METHYLGLUTARIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720841 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720841 SCANS=519 57.03437 4.0 57.036499 8.0 57.0397 4.0 57.041828 4.0 57.043961 3.0 71.049301 2.0 71.050491 2.0 71.052872 2.0 72.940659 2.0 101.059639 4.0 101.063904 4.0 144.896744 2.0 145.044632 2.0 145.046326 2.0 145.049728 2.0 145.051422 2.0 145.054825 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720842 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SUBERIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCCC(=O)O)CCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=10457 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720842 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720842 SCANS=520 53.040539 8.0 53.045681 6.0 54.014511 8.0 55.021431 8.0 57.035431 133.0 57.038631 135.0 57.046089 33.0 57.04929 14.0 57.05143 12.0 57.053558 8.0 57.05463 8.0 57.058891 6.0 57.06102 6.0 59.015121 6.0 67.051804 6.0 67.058739 37.0 67.06105 20.0 67.069138 8.0 80.029266 6.0 80.030533 6.0 80.033051 6.0 80.034317 6.0 80.035583 6.0 81.030083 22.0 81.03389 84.0 81.03643 74.0 81.037697 74.0 81.042793 22.0 81.045326 12.0 81.047867 6.0 82.797112 6.0 83.051651 336.0 83.065804 16.0 83.069656 10.0 83.070953 10.0 83.074806 6.0 91.052643 6.0 91.055328 6.0 109.057159 18.0 109.064529 114.0 109.067482 151.0 109.082222 6.0 110.730927 8.0 110.73391 6.0 110.736877 20.0 110.742821 8.0 110.744308 8.0 110.747276 6.0 110.759163 6.0 111.081802 1179.0 111.095192 43.0 111.099663 22.0 111.102631 7.0 111.119003 7.0 112.080917 6.0 112.08242 6.0 112.085411 12.0 112.088402 12.0 112.089897 12.0 112.091393 12.0 112.724518 6.0 112.932953 6.0 113.345886 6.0 129.091995 141.0 129.101624 12.0 129.103226 12.0 129.109634 6.0 155.062881 14.0 155.068161 41.0 155.069916 41.0 155.073425 45.0 155.08046 18.0 155.083969 8.0 155.092773 6.0 172.531784 8.0 172.535492 8.0 172.5392 10.0 172.542908 12.0 172.546616 12.0 172.552185 6.0 172.986389 8.0 173.0811 1044.0 173.097824 34.0 173.103394 11.0 173.107101 9.0 173.125687 7.0 174.076172 6.0 174.079895 10.0 174.083618 14.0 174.087341 12.0 175.810822 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720843 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ADIPIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720843 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720843 SCANS=521 53.03643 20.0 53.041569 31.0 53.043621 41.0 53.045681 31.0 54.017632 20.0 55.031898 21.0 80.787537 31.0 80.793877 21.0 80.816727 21.0 81.030083 85.0 81.03643 414.0 81.038971 264.0 81.041519 117.0 81.045326 63.0 81.047867 42.0 81.050423 11.0 81.055496 11.0 81.060577 11.0 81.977028 21.0 82.799683 21.0 82.878059 21.0 83.045219 118.0 83.051651 506.0 83.060654 43.0 83.061943 43.0 83.069656 20.0 83.083817 20.0 83.122429 11.0 83.217697 11.0 84.051712 20.0 91.334396 21.0 93.705238 21.0 99.046013 21.0 100.756157 21.0 101.061058 424.0 101.065323 265.0 101.073837 64.0 101.079514 20.0 101.089447 21.0 101.921501 11.0 127.035919 41.0 127.039101 51.0 127.042282 51.0 127.047058 20.0 127.048653 20.0 145.051422 194.0 145.054825 214.0 145.059937 51.0 145.063324 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720844 PEPMASS=159.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=2-OXOADIPATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CC(=O)C(=O)O)CC(=O)O INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N PUBMED=71 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720844 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720844 SCANS=522 59.014042 12.0 59.016201 14.0 59.019459 6.0 59.021629 6.0 59.0238 4.0 69.036079 4.0 115.040024 10.0 115.043053 4.0 141.891068 4.0 141.892761 4.0 159.038132 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720845 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-METHOXY-4-HYDROXYMANDELATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=736172 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720845 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720845 SCANS=523 53.042599 31.0 53.050819 20.0 65.01902 20.0 81.032623 41.0 81.03643 41.0 81.037697 41.0 81.041519 20.0 91.017616 31.0 91.023003 31.0 91.027039 20.0 92.026466 61.0 92.03054 61.0 92.033249 41.0 92.037308 20.0 93.035454 51.0 93.049072 20.0 108.018806 71.0 108.021744 102.0 108.024673 133.0 108.033478 20.0 109.029152 31.0 109.032097 51.0 109.036522 20.0 119.012093 20.0 119.01825 20.0 136.007156 41.0 136.013748 194.0 136.018677 204.0 136.023621 92.0 136.033508 31.0 136.592255 20.0 136.595551 20.0 136.603806 31.0 136.608749 22.0 136.625259 22.0 136.68631 21.0 136.701172 21.0 136.747391 21.0 136.755646 21.0 137.024872 2203.0 137.039749 91.0 137.04306 58.0 137.046356 54.0 137.069504 12.0 137.299332 11.0 137.55751 20.0 137.9104 20.0 138.026489 62.0 138.031464 163.0 138.036438 153.0 139.995529 20.0 151.037292 20.0 197.035873 41.0 197.039825 71.0 197.043793 82.0 197.04776 133.0 197.055679 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720846 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HOMOVANILLATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=COC1=C(C=CC(=C1)CC(=O)O)O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=1738 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720846 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720846 SCANS=524 77.035637 31.0 77.039352 31.0 77.041832 41.0 77.052979 20.0 93.034088 20.0 94.041718 31.0 94.044456 31.0 105.033363 31.0 107.048218 20.0 120.015259 20.0 121.025726 41.0 121.028839 31.0 121.031952 31.0 122.027977 20.0 122.029533 20.0 122.03421 143.0 122.038887 204.0 122.042023 102.0 122.046692 51.0 136.041733 20.0 136.063141 31.0 137.049667 20.0 137.054626 133.0 137.057922 204.0 137.064545 163.0 137.071152 31.0 137.076111 31.0 181.045502 51.0 181.051208 41.0 181.053101 41.0 181.062607 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720847 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-QUINOLINECARBOXYLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CC=N2)C(=O)O INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=10243 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720847 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720847 SCANS=525 127.646057 10.0 127.652443 16.0 127.67318 11.0 128.038727 27.0 128.049911 655.0 128.051514 655.0 128.054703 554.0 128.064285 48.0 128.070679 21.0 128.077072 15.0 129.048691 16.0 129.055115 15.0 172.031479 10.0 172.040741 41.0 172.046295 10.0 172.057404 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720848 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME="1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROBROMIDE" [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1C2=CC(=C(C=C2CCN1)O)O.Br INCHI=InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H INCHIAUX=OGMGXKJQIOUTTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720848 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720848 SCANS=526 65.998238 2.0 121.070778 2.0 134.037033 3.0 135.037521 2.0 135.045731 2.0 135.047363 2.0 146.027298 2.0 147.030411 3.0 147.033844 2.0 147.035553 2.0 147.040695 5.0 147.047531 3.0 148.059296 2.0 149.050385 3.0 149.053833 2.0 149.06073 10.0 149.065903 5.0 151.078934 2.0 160.036682 2.0 162.048538 8.0 162.052139 11.0 162.055725 13.0 162.061127 13.0 162.064713 3.0 162.066513 3.0 177.531509 2.0 178.075531 7.0 178.081192 20.0 178.084961 28.0 178.086838 28.0 178.090607 36.0 178.094376 20.0 178.101913 5.0 178.141479 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720849 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXYBENZOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC(=C1)O)C(=O)O INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=7420 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720849 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720849 SCANS=527 65.005363 31.0 65.008781 31.0 65.037239 41.0 65.041786 61.0 65.045197 51.0 67.025223 20.0 75.025513 20.0 92.752441 21.0 92.760597 21.0 92.915657 21.0 92.957863 21.0 93.035454 607.0 93.038177 476.0 93.046349 97.0 93.051804 32.0 93.055878 21.0 93.440323 20.0 137.013306 20.0 137.018265 41.0 137.023224 102.0 137.03479 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720850 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-METHYL-2-OXOVALERIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)CC(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=BKAJNAXTPSGJCU-UHFFFAOYSA-N PUBMED=70 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720850 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720850 SCANS=528 50.011929 1.0 61.988499 2.0 61.99073 1.0 62.01852 1.0 63.922909 1.0 68.997383 1.0 74.026169 1.0 83.058083 1.0 98.218811 1.0 99.013702 1.0 101.041191 1.0 128.649673 1.0 129.04068 1.0 129.048691 1.0 129.056717 4.0 129.063126 2.0 130.291336 1.0 131.899643 1.0 144.714981 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720851 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=HOMOGENTISATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1O)CC(=O)O)O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=780 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720851 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720851 SCANS=529 80.025467 20.0 93.03273 51.0 93.034088 51.0 93.035454 51.0 93.040901 52.0 94.524231 21.0 99.262497 21.0 108.014397 64.0 108.021744 392.0 108.024673 275.0 108.030548 127.0 108.03495 32.0 108.043747 11.0 108.051086 11.0 110.967262 11.0 121.024193 61.0 121.028839 143.0 121.030403 143.0 121.035057 71.0 121.038162 51.0 121.042824 20.0 121.657097 65.0 121.730293 22.0 122.024857 47.0 122.038887 1435.0 122.052933 92.0 122.109093 25.0 122.402542 11.0 122.533768 12.0 122.67289 31.0 122.852768 21.0 122.941978 21.0 123.042183 647.0 123.045311 678.0 123.057838 43.0 123.064102 64.0 123.810692 11.0 124.049568 20.0 125.451317 20.0 167.031906 31.0 167.035553 31.0 167.0392 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720852 PEPMASS=158.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=INDOLE-3-ACETALDEHYDE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C(=CN2)CC=O INCHI=InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 INCHIAUX=WHOOUMGHGSPMGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720852 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720852 SCANS=530 50.011929 2.0 115.036987 2.0 115.046082 3.0 128.038727 6.0 128.049911 90.0 128.062698 13.0 128.065887 6.0 128.069092 3.0 128.073883 2.0 128.083466 2.0 129.058319 18.0 129.063126 10.0 129.064728 10.0 129.067932 4.0 129.071152 3.0 129.888794 2.0 130.065842 119.0 130.080338 8.0 130.083557 5.0 130.086777 2.0 130.088379 2.0 130.091599 2.0 130.096436 2.0 130.12059 2.0 130.152802 2.0 130.214005 2.0 131.074051 3.0 131.264832 2.0 131.311752 2.0 156.04007 3.0 156.043594 6.0 156.047119 6.0 156.050659 3.0 156.054184 2.0 156.059464 2.0 157.046875 3.0 157.050415 3.0 157.05571 6.0 157.06102 2.0 158.046249 5.0 158.0569 82.0 158.062225 111.0 158.065781 83.0 158.087082 2.0 159.061279 2.0 159.063049 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720853 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-HYDROXYPHENYLACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC(=C1)O)CC(=O)O INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=12122 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720853 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720853 SCANS=531 65.004227 3.0 65.01561 2.0 65.038383 5.0 65.040649 4.0 65.041786 4.0 65.044067 5.0 65.046349 4.0 66.001678 2.0 67.01944 2.0 91.017616 8.0 91.020309 7.0 91.023003 7.0 91.027039 3.0 107.046761 3.0 107.049683 5.0 107.054062 2.0 109.023247 2.0 109.026207 5.0 109.029152 3.0 109.032097 4.0 132.901901 2.0 135.003082 2.0 135.004715 2.0 135.007996 5.0 135.011276 7.0 136.013748 2.0 151.033829 12.0 151.039032 17.0 151.051178 2.0 151.052917 2.0 786.720825 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720854 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-METHYLCATECHOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC(=C(C=C1)O)O INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=9958 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720854 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720854 SCANS=532 51.029388 20.0 67.01944 31.0 67.022903 31.0 67.025223 31.0 93.03273 71.0 93.036812 61.0 93.039543 31.0 93.046349 20.0 94.727478 21.0 96.695549 21.0 108.012939 31.0 108.017342 104.0 108.021744 239.0 108.024673 217.0 108.030548 41.0 121.022629 51.0 121.028839 133.0 121.031952 82.0 121.035057 71.0 121.041267 31.0 121.049026 31.0 121.657097 21.0 121.667999 21.0 121.870522 21.0 122.026413 33.0 122.038887 1001.0 122.051369 55.0 122.059174 22.0 122.230789 11.0 122.916931 11.0 123.040611 82.0 123.045311 163.0 123.048439 143.0 123.059402 20.0 123.062538 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720855 PEPMASS=166.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PYRIDOXAL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=NC=C(C(=C1O)C=O)CO INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720855 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720855 SCANS=533 50.00993 3.0 50.016918 2.0 51.022331 4.0 51.02536 11.0 51.02636 11.0 51.029388 12.0 51.034431 4.0 51.041489 3.0 51.047539 2.0 51.0546 2.0 52.019421 2.0 53.006618 2.0 53.048771 2.0 63.026501 3.0 63.995171 2.0 65.004227 40.0 65.007637 28.0 65.01561 3.0 65.01902 5.0 65.021301 2.0 65.02813 3.0 65.048622 3.0 65.999382 2.0 66.033798 4.0 66.036087 4.0 66.037239 4.0 66.041817 2.0 67.000954 2.0 67.015968 3.0 67.01944 3.0 67.022903 2.0 67.026367 4.0 68.014709 3.0 69.037247 3.0 69.038429 3.0 69.041946 2.0 78.035057 2.0 78.778847 3.0 79.018356 86.0 79.020866 81.0 79.025887 32.0 79.034668 4.0 79.040947 2.0 80.04821 3.0 80.050743 8.0 80.055794 3.0 80.060837 2.0 80.478233 2.0 82.033279 2.0 83.046501 2.0 83.050362 2.0 92.042717 2.0 92.052208 37.0 92.057617 10.0 92.061691 6.0 92.0644 2.0 92.069817 2.0 92.072533 2.0 92.098267 2.0 93.01503 2.0 93.021843 6.0 93.024559 6.0 93.034088 2.0 94.022552 2.0 94.025291 4.0 94.030762 10.0 94.032143 10.0 94.038979 2.0 95.032753 3.0 95.038254 3.0 95.041008 3.0 95.042381 3.0 96.963661 2.0 102.036972 2.0 105.01889 3.0 105.021782 4.0 105.024673 2.0 105.030457 2.0 106.028221 12.0 106.032593 20.0 106.036942 5.0 106.038399 5.0 106.044212 2.0 107.036537 15.0 107.039459 15.0 107.048218 5.0 107.052597 3.0 107.055527 2.0 107.705048 2.0 107.706512 2.0 107.707977 2.0 107.710907 7.0 107.716766 7.0 107.773918 2.0 107.869202 2.0 107.902931 2.0 108.045219 656.0 108.06723 11.0 108.073097 9.0 108.076027 5.0 108.078972 4.0 108.083366 3.0 108.084846 3.0 108.086311 3.0 108.090714 3.0 108.093651 2.0 108.095123 2.0 108.103928 4.0 108.10833 3.0 108.114197 2.0 108.13475 2.0 108.666832 2.0 108.998199 2.0 109.040947 2.0 109.046837 5.0 109.052742 5.0 109.055687 2.0 109.306458 2.0 109.486603 2.0 109.510231 2.0 109.731941 2.0 110.032349 2.0 110.059013 3.0 110.063454 5.0 110.087151 2.0 110.226433 2.0 110.284241 2.0 110.287201 2.0 110.875076 2.0 111.044609 2.0 120.038452 16.0 120.043098 42.0 120.046188 42.0 120.049294 28.0 120.053917 13.0 120.058563 3.0 120.061661 2.0 120.066299 2.0 121.049026 2.0 122.017059 5.0 122.024857 17.0 122.027977 14.0 122.03421 5.0 122.06073 3.0 122.068527 2.0 123.02652 7.0 123.031219 18.0 123.035912 15.0 123.040611 5.0 123.048439 2.0 135.026047 4.0 135.03096 10.0 135.034241 11.0 135.037521 5.0 136.038437 67.0 136.041733 71.0 136.056549 4.0 136.066437 2.0 137.041397 3.0 137.618774 3.0 137.623749 3.0 137.628708 4.0 137.635345 3.0 137.651901 2.0 138.023163 2.0 138.036438 2.0 138.054672 403.0 138.067947 41.0 138.081223 4.0 138.092834 4.0 138.102783 2.0 138.170807 3.0 138.268738 2.0 138.630859 2.0 139.055038 3.0 139.056702 3.0 139.060028 3.0 139.06337 3.0 139.409851 2.0 139.459869 2.0 140.438522 2.0 140.580765 2.0 140.669495 2.0 141.507919 2.0 148.048981 2.0 152.0383 2.0 164.031387 2.0 164.033188 2.0 164.036804 4.0 164.044037 3.0 165.533691 3.0 165.535507 3.0 166.031738 2.0 166.049942 234.0 166.069946 7.0 166.073578 4.0 166.077225 4.0 166.093597 2.0 166.120895 3.0 167.044678 2.0 167.050156 3.0 167.051971 3.0 167.724121 2.0 168.731201 2.0 170.251144 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720856 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SALICYLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=338 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720856 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720856 SCANS=534 65.005363 31.0 65.008781 31.0 65.037239 41.0 65.041786 61.0 65.045197 51.0 67.025223 20.0 75.025513 20.0 92.752441 21.0 92.760597 21.0 92.915657 21.0 92.957863 21.0 93.035454 607.0 93.038177 476.0 93.046349 97.0 93.051804 32.0 93.055878 21.0 93.440323 20.0 137.013306 20.0 137.018265 41.0 137.023224 102.0 137.03479 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720857 PEPMASS=146.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3-METHYL-2-OXINDOLE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1C2=CC=CC=C2NC1=O INCHI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) INCHIAUX=BBZCPUCZKLTAJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720857 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720857 SCANS=535 95.372978 21.0 116.046112 92.0 116.050667 112.0 116.053719 133.0 116.056763 71.0 119.052139 20.0 131.033646 31.0 131.03688 61.0 131.04335 20.0 133.529221 21.0 143.354477 21.0 143.601364 42.0 144.029678 21.0 144.044937 958.0 144.060181 65.0 144.073746 11.0 144.092377 11.0 144.221207 20.0 144.300888 11.0 144.462036 11.0 144.813492 11.0 145.044632 20.0 145.046326 20.0 145.058228 20.0 146.047775 20.0 146.054596 51.0 146.058014 92.0 146.064835 92.0 146.071655 20.0 146.073364 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720858 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3(4-HYDROXYPHENYL)LACTATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1CC(C(=O)O)O)O INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=9378 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720858 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720858 SCANS=536 63.045559 21.0 72.764732 21.0 72.765938 21.0 72.985283 22.0 72.992523 531.0 72.994926 509.0 72.998543 400.0 73.002159 108.0 73.005783 87.0 73.008186 43.0 73.014221 31.0 73.027496 20.0 73.089043 11.0 73.899902 20.0 73.997017 20.0 73.999451 82.0 74.003098 123.0 74.009171 31.0 74.01281 31.0 74.512817 20.0 77.034393 31.0 77.040588 31.0 77.043068 41.0 77.046783 20.0 79.022118 20.0 88.032333 20.0 88.541687 20.0 89.041878 20.0 93.031372 71.0 93.034088 143.0 93.036812 112.0 93.039543 92.0 93.05043 20.0 104.023033 20.0 104.025909 31.0 104.031662 20.0 105.029007 31.0 105.033363 41.0 105.036247 133.0 105.043488 20.0 106.035492 31.0 106.041313 102.0 106.045662 31.0 106.048576 31.0 106.051483 42.0 106.722748 21.0 106.724213 21.0 107.040916 31.0 107.049683 273.0 107.052597 232.0 107.062828 32.0 107.067207 11.0 116.021782 71.0 116.029381 61.0 116.033943 31.0 117.029083 123.0 117.032143 143.0 117.035187 204.0 117.041313 94.0 118.34156 22.0 118.696587 22.0 118.738113 22.0 119.050598 1203.0 119.06292 56.0 119.066002 46.0 119.069077 11.0 119.073708 21.0 119.324944 11.0 121.386307 20.0 122.935707 20.0 123.978828 20.0 132.021271 123.0 132.027756 51.0 132.030991 20.0 133.023987 61.0 133.02562 61.0 133.030502 102.0 133.03212 102.0 133.037018 61.0 133.043518 32.0 133.615692 20.0 133.62059 32.0 133.636902 22.0 134.023956 23.0 134.037033 1868.0 134.053375 44.0 134.058289 11.0 134.061554 22.0 134.28067 21.0 134.300308 21.0 134.378845 11.0 134.563843 12.0 134.617889 20.0 134.622803 41.0 134.626068 31.0 134.629349 20.0 134.639175 31.0 134.729294 20.0 134.793198 44.0 134.907959 22.0 134.966995 21.0 135.045731 2724.0 135.063782 56.0 135.070343 22.0 135.090027 20.0 135.14418 11.0 135.162231 12.0 135.290283 11.0 135.410172 20.0 135.587662 11.0 136.05162 20.0 136.130661 31.0 136.489975 20.0 136.496582 20.0 137.059586 20.0 137.069504 20.0 137.50618 20.0 137.511154 20.0 138.803787 20.0 143.709656 21.0 162.528732 21.0 162.534119 21.0 162.53772 31.0 162.559326 22.0 162.683548 21.0 163.040268 2226.0 163.056488 67.0 163.065491 11.0 163.069107 11.0 163.215164 21.0 163.287308 12.0 163.630249 11.0 163.63385 11.0 163.724167 11.0 164.040421 20.0 164.045853 31.0 164.049469 20.0 179.03006 21.0 180.476105 21.0 180.483688 31.0 180.493164 31.0 180.500748 21.0 181.032211 22.0 181.051208 1593.0 181.068298 33.0 181.075897 21.0 181.087296 21.0 181.404694 11.0 181.522598 11.0 181.750916 11.0 182.04985 20.0 182.055557 20.0 182.057465 20.0 183.823685 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720859 PEPMASS=243.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=BIOTIN [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=171548 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720859 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720859 SCANS=537 52.020439 5.0 52.023491 4.0 52.024509 4.0 52.026539 5.0 59.015121 5.0 59.018379 3.0 59.02055 5.0 59.024879 6.0 59.028141 8.0 66.037239 3.0 68.014709 8.0 68.015869 8.0 68.018204 7.0 68.050797 10.0 68.053131 16.0 68.057793 9.0 68.061287 4.0 71.988876 6.0 71.990067 6.0 71.99247 11.0 71.997261 9.0 72.997337 4.0 73.000954 8.0 73.003372 5.0 74.003098 6.0 74.004311 6.0 74.009171 25.0 74.011597 14.0 74.015244 10.0 74.018883 5.0 82.020493 4.0 83.027206 3.0 83.029778 3.0 85.008293 3.0 85.010902 5.0 85.013496 3.0 85.016113 3.0 85.018707 4.0 86.973244 4.0 86.975883 5.0 86.97982 4.0 86.98114 4.0 93.074944 3.0 95.01899 4.0 95.025871 18.0 95.031372 6.0 95.0355 3.0 95.03688 3.0 95.050636 3.0 97.037354 5.0 97.041519 5.0 97.044296 4.0 97.045692 4.0 97.066559 3.0 97.069344 5.0 103.056267 8.0 103.059143 9.0 111.043121 5.0 111.053543 6.0 111.056511 4.0 111.059486 6.0 122.090363 21.0 122.099716 51.0 122.104401 18.0 122.107521 12.0 122.110641 6.0 124.07473 3.0 124.076302 3.0 124.081017 3.0 130.070663 9.0 130.073898 3.0 130.0755 3.0 130.957703 3.0 130.96579 12.0 130.970627 5.0 130.973862 4.0 130.978714 4.0 136.079605 3.0 139.056702 26.0 139.060028 26.0 139.06337 17.0 148.081619 3.0 152.067886 3.0 152.073105 4.0 153.098495 7.0 153.103729 13.0 153.107224 8.0 153.110718 4.0 154.081741 6.0 154.087006 7.0 154.090515 8.0 154.097519 3.0 154.099274 3.0 156.085922 64.0 156.092987 22.0 156.096512 8.0 156.101807 3.0 156.105331 3.0 157.091095 3.0 165.090805 4.0 165.098068 17.0 165.1017 19.0 165.105316 31.0 165.108948 19.0 166.088135 181.0 166.097244 51.0 166.108154 5.0 167.086655 3.0 167.092117 3.0 174.950821 3.0 174.954559 4.0 174.956421 4.0 174.958298 4.0 179.077286 7.0 179.082947 10.0 191.075317 4.0 191.083115 8.0 191.090927 3.0 191.094833 3.0 197.079468 3.0 197.083435 9.0 197.091354 14.0 197.095322 15.0 197.101273 8.0 197.105225 4.0 199.080246 8.0 199.08223 8.0 199.088211 26.0 199.092194 37.0 199.100159 19.0 199.110123 5.0 199.454895 4.0 199.458878 4.0 200.073441 244.0 200.077438 237.0 200.097397 5.0 200.101395 5.0 201.077118 5.0 201.081116 5.0 209.086655 21.0 209.092789 28.0 209.096863 20.0 209.100952 16.0 242.313156 4.0 242.315353 4.0 242.319748 7.0 242.32634 3.0 242.330734 5.0 243.060898 23.0 243.080704 720.0 243.113724 4.0 243.118118 4.0 243.126923 4.0 244.072174 5.0 244.080994 8.0 244.087616 5.0 244.092026 6.0 244.096436 3.0 245.711411 4.0 246.14534 3.0 247.882629 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720860 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=5-HYDROXYINDOLEACETATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC2=C(C=C1O)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=1826 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720860 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720860 SCANS=538 97.735321 21.0 114.033798 21.0 115.702667 21.0 116.046112 198.0 116.053719 240.0 116.061317 73.0 117.061157 21.0 131.035263 20.0 131.038498 41.0 131.041733 61.0 138.657455 21.0 142.027313 21.0 143.596283 42.0 143.694427 22.0 144.031387 43.0 144.044937 1546.0 144.048325 1493.0 144.061874 103.0 144.080521 32.0 144.146606 12.0 144.21611 12.0 144.380615 11.0 145.049728 52.0 145.06163 20.0 145.066727 20.0 145.250427 20.0 145.44104 21.0 145.855057 21.0 145.964188 21.0 146.056305 356.0 146.059723 453.0 146.071655 94.0 146.076782 21.0 146.081894 21.0 146.223557 11.0 146.572006 20.0 146.578842 20.0 190.046341 20.0 190.054123 51.0 190.06192 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720861 PEPMASS=135.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PHENYLACETIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)CC(=O)O INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=999 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720861 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720861 SCANS=539 134.032135 51.0 134.0354 102.0 134.038666 112.0 134.041946 61.0 134.045212 20.0 135.040802 41.0 135.047363 51.0 135.053925 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720862 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=RESORCINOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(=O)OC1=CC=CC(=C1)O INCHI=InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 INCHIAUX=ZZPKZRHERLGEKA-UHFFFAOYSA-N PUBMED=5055 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720862 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720862 SCANS=540 65.004227 2.0 65.008781 4.0 65.038383 2.0 65.039513 2.0 65.041786 5.0 65.045197 5.0 65.047493 4.0 72.190247 2.0 91.016273 3.0 91.020309 5.0 91.023003 7.0 107.048218 2.0 107.05114 2.0 107.052597 2.0 109.024727 2.0 109.026207 2.0 109.030617 5.0 109.035049 2.0 109.042419 2.0 132.897018 2.0 133.02887 2.0 135.001434 2.0 135.003082 2.0 135.006363 2.0 135.007996 2.0 135.009644 2.0 135.012924 2.0 135.014557 2.0 150.985245 2.0 151.03035 4.0 151.035553 10.0 151.040771 9.0 151.049438 2.0 151.051178 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720863 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=FRUCTOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 INCHIAUX=RFSUNEUAIZKAJO-VRPWFDPXSA-N PUBMED=439163 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720863 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720863 SCANS=541 53.008781 4.0 55.019451 8.0 55.021542 14.0 55.02364 8.0 55.026779 6.0 57.03661 8.0 59.01416 41.0 59.016319 35.0 59.019581 29.0 59.023918 8.0 59.027168 12.0 59.030418 6.0 59.03368 4.0 59.040192 4.0 69.035042 4.0 69.042084 4.0 71.01017 12.0 71.013741 22.0 71.016121 33.0 71.019691 20.0 71.023262 8.0 71.119659 4.0 73.030052 4.0 73.033669 4.0 78.958282 4.0 79.01725 4.0 83.011932 4.0 83.014503 4.0 83.019653 4.0 84.995438 4.0 85.02668 4.0 85.031891 6.0 85.035789 4.0 85.038399 6.0 87.008957 33.0 87.015541 18.0 89.026062 12.0 89.031387 6.0 91.000267 4.0 91.005661 4.0 95.020538 4.0 99.002647 4.0 99.006859 6.0 99.009666 8.0 99.012482 10.0 99.015289 8.0 101.024353 4.0 101.02861 4.0 101.030029 4.0 101.034286 4.0 117.015556 6.0 117.018608 6.0 117.020126 6.0 117.023193 6.0 125.024986 4.0 125.028137 6.0 134.985275 4.0 134.990189 6.0 134.993469 4.0 141.014877 4.0 159.02417 4.0 161.038635 8.0 161.044006 18.0 161.047592 10.0 161.049377 10.0 161.05835 8.0 179.043594 4.0 179.047363 8.0 179.051147 18.0 179.054916 25.0 179.058701 18.0 179.062485 18.0 179.066254 8.0 179.068146 8.0 179.079483 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720864 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SORBOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 INCHIAUX=LKDRXBCSQODPBY-AMVSKUEXSA-N PUBMED=439192 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720864 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720864 SCANS=542 53.008781 4.0 55.019451 8.0 55.021542 14.0 55.02364 8.0 55.026779 6.0 57.03661 8.0 59.01416 41.0 59.016319 35.0 59.019581 29.0 59.023918 8.0 59.027168 12.0 59.030418 6.0 59.03368 4.0 59.040192 4.0 69.035042 4.0 69.042084 4.0 71.01017 12.0 71.013741 22.0 71.016121 33.0 71.019691 20.0 71.023262 8.0 71.119659 4.0 73.030052 4.0 73.033669 4.0 78.958282 4.0 79.01725 4.0 83.011932 4.0 83.014503 4.0 83.019653 4.0 84.995438 4.0 85.02668 4.0 85.031891 6.0 85.035789 4.0 85.038399 6.0 87.008957 33.0 87.015541 18.0 89.026062 12.0 89.031387 6.0 91.000267 4.0 91.005661 4.0 95.020538 4.0 99.002647 4.0 99.006859 6.0 99.009666 8.0 99.012482 10.0 99.015289 8.0 101.024353 4.0 101.02861 4.0 101.030029 4.0 101.034286 4.0 117.015556 6.0 117.018608 6.0 117.020126 6.0 117.023193 6.0 125.024986 4.0 125.028137 6.0 134.985275 4.0 134.990189 6.0 134.993469 4.0 141.014877 4.0 159.02417 4.0 161.038635 8.0 161.044006 18.0 161.047592 10.0 161.049377 10.0 161.05835 8.0 179.043594 4.0 179.047363 8.0 179.051147 18.0 179.054916 25.0 179.058701 18.0 179.062485 18.0 179.066254 8.0 179.068146 8.0 179.079483 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720865 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=XYLITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H](C([C@H](CO)O)O)O)O INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=6912 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720865 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720865 SCANS=543 53.004669 10.0 55.019451 41.0 55.022591 44.0 55.02364 44.0 55.027821 20.0 55.029919 10.0 55.032009 14.0 55.035149 7.0 55.04248 7.0 55.044579 7.0 55.04668 7.0 56.995041 7.0 56.999298 14.0 57.002499 7.0 57.004631 7.0 57.03981 10.0 57.043011 7.0 58.83535 14.0 58.87109 7.0 59.013069 168.0 59.01524 231.0 59.01741 244.0 59.021751 126.0 59.026081 45.0 59.029339 37.0 59.03368 20.0 59.03693 10.0 59.039101 7.0 59.040192 7.0 59.043442 7.0 59.051029 7.0 60.270111 7.0 69.038559 7.0 70.791451 7.0 70.798576 7.0 70.800949 7.0 70.803329 7.0 71.01136 121.0 71.014931 319.0 71.025642 24.0 71.028023 24.0 71.030403 10.0 71.032784 14.0 71.038727 7.0 71.041107 10.0 73.028839 20.0 73.031258 34.0 73.033669 20.0 73.034866 20.0 73.039703 10.0 83.010643 14.0 83.011932 14.0 83.014503 14.0 83.015793 14.0 83.018356 10.0 85.029282 14.0 85.030586 14.0 85.033188 20.0 85.041 7.0 89.024727 112.0 89.031387 44.0 89.035393 14.0 89.038048 10.0 101.024353 85.0 101.027191 51.0 113.020187 10.0 119.032333 10.0 119.033867 10.0 119.03849 14.0 119.041573 7.0 119.044647 7.0 133.048645 14.0 149.047211 10.0 149.050659 7.0 151.056641 68.0 151.06012 112.0 151.065323 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720866 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=RIBITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H](C([C@H](CO)O)O)O)O INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=6912 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720866 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720866 SCANS=544 53.004669 10.0 55.019451 41.0 55.022591 44.0 55.02364 44.0 55.027821 20.0 55.029919 10.0 55.032009 14.0 55.035149 7.0 55.04248 7.0 55.044579 7.0 55.04668 7.0 56.995041 7.0 56.999298 14.0 57.002499 7.0 57.004631 7.0 57.03981 10.0 57.043011 7.0 58.83535 14.0 58.87109 7.0 59.013069 168.0 59.01524 231.0 59.01741 244.0 59.021751 126.0 59.026081 45.0 59.029339 37.0 59.03368 20.0 59.03693 10.0 59.039101 7.0 59.040192 7.0 59.043442 7.0 59.051029 7.0 60.270111 7.0 69.038559 7.0 70.791451 7.0 70.798576 7.0 70.800949 7.0 70.803329 7.0 71.01136 121.0 71.014931 319.0 71.025642 24.0 71.028023 24.0 71.030403 10.0 71.032784 14.0 71.038727 7.0 71.041107 10.0 73.028839 20.0 73.031258 34.0 73.033669 20.0 73.034866 20.0 73.039703 10.0 83.010643 14.0 83.011932 14.0 83.014503 14.0 83.015793 14.0 83.018356 10.0 85.029282 14.0 85.030586 14.0 85.033188 20.0 85.041 7.0 89.024727 112.0 89.031387 44.0 89.035393 14.0 89.038048 10.0 101.024353 85.0 101.027191 51.0 113.020187 10.0 119.032333 10.0 119.033867 10.0 119.03849 14.0 119.041573 7.0 119.044647 7.0 133.048645 14.0 149.047211 10.0 149.050659 7.0 151.056641 68.0 151.06012 112.0 151.065323 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720867 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MYO-INOSITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1(C(C(C(C(C1O)O)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=892 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720867 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720867 SCANS=545 53.008781 4.0 55.019451 8.0 55.021542 14.0 55.02364 8.0 55.026779 6.0 57.03661 8.0 59.01416 41.0 59.016319 35.0 59.019581 29.0 59.023918 8.0 59.027168 12.0 59.030418 6.0 59.03368 4.0 59.040192 4.0 69.035042 4.0 69.042084 4.0 71.01017 12.0 71.013741 22.0 71.016121 33.0 71.019691 20.0 71.023262 8.0 71.119659 4.0 73.030052 4.0 73.033669 4.0 78.958282 4.0 79.01725 4.0 83.011932 4.0 83.014503 4.0 83.019653 4.0 84.995438 4.0 85.02668 4.0 85.031891 6.0 85.035789 4.0 85.038399 6.0 87.008957 33.0 87.015541 18.0 89.026062 12.0 89.031387 6.0 91.000267 4.0 91.005661 4.0 95.020538 4.0 99.002647 4.0 99.006859 6.0 99.009666 8.0 99.012482 10.0 99.015289 8.0 101.024353 4.0 101.02861 4.0 101.030029 4.0 101.034286 4.0 117.015556 6.0 117.018608 6.0 117.020126 6.0 117.023193 6.0 125.024986 4.0 125.028137 6.0 134.985275 4.0 134.990189 6.0 134.993469 4.0 141.014877 4.0 159.02417 4.0 161.038635 8.0 161.044006 18.0 161.047592 10.0 161.049377 10.0 161.05835 8.0 179.043594 4.0 179.047363 8.0 179.051147 18.0 179.054916 25.0 179.058701 18.0 179.062485 18.0 179.066254 8.0 179.068146 8.0 179.079483 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720868 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MANNOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=18950 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720868 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720868 SCANS=546 53.008781 4.0 55.019451 8.0 55.021542 14.0 55.02364 8.0 55.026779 6.0 57.03661 8.0 59.01416 41.0 59.016319 35.0 59.019581 29.0 59.023918 8.0 59.027168 12.0 59.030418 6.0 59.03368 4.0 59.040192 4.0 69.035042 4.0 69.042084 4.0 71.01017 12.0 71.013741 22.0 71.016121 33.0 71.019691 20.0 71.023262 8.0 71.119659 4.0 73.030052 4.0 73.033669 4.0 78.958282 4.0 79.01725 4.0 83.011932 4.0 83.014503 4.0 83.019653 4.0 84.995438 4.0 85.02668 4.0 85.031891 6.0 85.035789 4.0 85.038399 6.0 87.008957 33.0 87.015541 18.0 89.026062 12.0 89.031387 6.0 91.000267 4.0 91.005661 4.0 95.020538 4.0 99.002647 4.0 99.006859 6.0 99.009666 8.0 99.012482 10.0 99.015289 8.0 101.024353 4.0 101.02861 4.0 101.030029 4.0 101.034286 4.0 117.015556 6.0 117.018608 6.0 117.020126 6.0 117.023193 6.0 125.024986 4.0 125.028137 6.0 134.985275 4.0 134.990189 6.0 134.993469 4.0 141.014877 4.0 159.02417 4.0 161.038635 8.0 161.044006 18.0 161.047592 10.0 161.049377 10.0 161.05835 8.0 179.043594 4.0 179.047363 8.0 179.051147 18.0 179.054916 25.0 179.058701 18.0 179.062485 18.0 179.066254 8.0 179.068146 8.0 179.079483 4.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720869 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=XYLOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-IOVATXLUSA-N PUBMED=135191 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720869 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720869 SCANS=547 59.007648 10.0 59.016319 20.0 59.02066 10.0 59.023918 10.0 59.029339 10.0 59.28233 10.0 79.96376 10.0 148.900742 10.0 149.009293 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720870 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SUCROSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=5988 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720870 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720870 SCANS=548 55.018398 5.0 55.022591 7.0 55.034111 2.0 56.998241 3.0 57.035549 6.0 57.03875 3.0 58.00988 2.0 58.83427 3.0 58.837509 3.0 58.840759 3.0 59.007648 3.0 59.016319 321.0 59.025002 43.0 59.029339 18.0 59.031509 14.0 59.03368 12.0 59.038021 6.0 59.040192 6.0 59.043442 7.0 59.045609 5.0 59.04887 2.0 59.05212 3.0 59.054291 5.0 59.058632 2.0 59.061878 3.0 59.06514 2.0 59.069481 2.0 59.111801 2.0 59.40522 2.0 59.43787 2.0 60.020481 2.0 60.611439 2.0 69.038559 2.0 70.800949 3.0 71.014931 91.0 71.017311 83.0 71.026817 8.0 71.029213 7.0 71.035156 3.0 71.036346 3.0 71.042297 2.0 71.063713 2.0 71.113708 2.0 72.018967 2.0 72.989037 2.0 73.028839 5.0 73.032463 6.0 73.036079 3.0 73.039703 2.0 78.962044 2.0 78.967056 2.0 83.011932 5.0 83.014503 6.0 83.017067 7.0 83.020943 3.0 83.026077 2.0 84.020813 2.0 85.024078 5.0 85.02668 15.0 85.029282 19.0 85.033188 13.0 85.039703 4.0 85.043602 2.0 85.046211 2.0 87.006317 4.0 87.010269 7.0 87.012909 4.0 87.015541 2.0 87.019493 2.0 88.746552 2.0 88.758522 2.0 89.014069 2.0 89.024727 157.0 89.03405 25.0 89.039383 6.0 89.043373 5.0 89.046043 2.0 89.047371 2.0 89.048714 2.0 89.050034 2.0 89.056686 2.0 89.070023 2.0 89.082008 2.0 90.011803 2.0 94.631493 2.0 95.01091 5.0 95.013657 7.0 95.016411 7.0 97.033363 3.0 99.006859 2.0 101.021507 38.0 101.024353 39.0 101.027191 37.0 101.034286 8.0 101.035713 8.0 107.030891 3.0 107.035271 6.0 107.038193 2.0 107.041107 2.0 107.042572 2.0 113.014183 3.0 113.023193 45.0 113.027687 33.0 113.036697 3.0 113.0382 3.0 113.041199 5.0 119.030792 47.0 119.035408 84.0 119.049271 5.0 119.052353 3.0 120.357513 2.0 125.023407 2.0 125.026573 2.0 131.025803 2.0 131.032272 12.0 131.040344 10.0 143.027008 6.0 143.032074 17.0 143.03714 16.0 143.040512 7.0 143.043884 5.0 143.04895 3.0 143.054016 2.0 149.035141 3.0 149.040314 5.0 149.043762 14.0 149.047211 7.0 149.048935 7.0 149.055817 2.0 149.060989 2.0 161.042221 22.0 161.045807 27.0 161.056549 8.0 161.06192 2.0 178.499969 2.0 179.054916 81.0 179.058701 77.0 179.075699 2.0 179.115372 2.0 221.054489 2.0 221.064987 6.0 221.069183 5.0 221.071289 5.0 221.077576 2.0 281.097717 2.0 340.017822 2.0 340.020416 2.0 340.038635 2.0 340.043854 2.0 340.05426 3.0 341.078125 7.0 341.109406 209.0 341.138092 9.0 341.143311 4.0 341.148529 2.0 341.151123 2.0 342.113983 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720871 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MANNITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=6251 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720871 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720871 SCANS=549 53.003639 20.0 55.021542 143.0 55.02364 102.0 55.029919 20.0 55.033058 20.0 55.036201 20.0 55.037251 20.0 55.0383 20.0 55.050869 20.0 57.001431 20.0 57.002499 20.0 57.004631 20.0 57.031281 20.0 57.035549 41.0 57.03875 61.0 58.84185 32.0 58.851589 22.0 59.01416 679.0 59.01741 781.0 59.028259 66.0 59.03368 58.0 59.035851 26.0 59.038021 20.0 59.039101 20.0 59.044529 46.0 59.06839 20.0 61.990849 20.0 69.031517 20.0 69.035042 31.0 69.037392 20.0 69.039726 20.0 70.796204 21.0 70.805702 21.0 70.853233 21.0 70.874619 21.0 71.016121 646.0 71.025642 88.0 71.028023 33.0 71.030403 55.0 71.037537 31.0 71.041107 31.0 71.044678 23.0 73.027634 82.0 73.028839 82.0 73.031258 153.0 73.033669 163.0 73.036079 61.0 73.03849 41.0 73.042107 20.0 83.011932 41.0 83.014503 51.0 83.017067 61.0 83.020943 51.0 85.029282 102.0 85.031891 61.0 85.034492 82.0 85.037086 20.0 87.048462 31.0 88.762512 21.0 88.775818 21.0 89.000763 21.0 89.022057 298.0 89.024727 393.0 89.02739 436.0 89.03405 74.0 89.038048 32.0 89.072693 21.0 89.245979 11.0 91.047417 20.0 97.026413 20.0 97.030579 31.0 97.058388 21.0 99.008263 21.0 99.009666 21.0 101.024353 422.0 101.032867 95.0 101.037117 21.0 101.078278 11.0 102.034309 11.0 103.152496 11.0 113.02169 41.0 113.023193 41.0 113.026192 51.0 113.027687 51.0 113.033699 31.0 115.03569 20.0 115.040237 20.0 115.041748 20.0 115.044777 20.0 119.02771 41.0 119.030792 51.0 119.032333 51.0 119.035408 61.0 119.040031 61.0 119.043114 31.0 119.046204 31.0 121.050797 20.0 131.029037 31.0 131.032272 61.0 131.038727 31.0 136.92598 20.0 143.042206 20.0 149.047211 51.0 161.040421 31.0 161.047592 20.0 161.049377 20.0 161.052963 20.0 163.051361 31.0 163.056763 71.0 163.06218 71.0 163.065781 51.0 163.072998 31.0 163.076599 31.0 179.05304 20.0 179.595596 21.0 180.512451 20.0 180.611084 21.0 180.806564 21.0 180.950851 21.0 180.977448 21.0 181.059113 32.0 181.062912 159.0 181.070511 615.0 181.07431 794.0 181.091415 21.0 181.093307 21.0 181.095215 21.0 181.34227 11.0 181.699844 11.0 183.212021 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720872 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MELIBIOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=440658 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720872 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720872 SCANS=550 55.018398 5.0 55.022591 7.0 55.034111 2.0 56.998241 3.0 57.035549 6.0 57.03875 3.0 58.00988 2.0 58.83427 3.0 58.837509 3.0 58.840759 3.0 59.007648 3.0 59.016319 321.0 59.025002 43.0 59.029339 18.0 59.031509 14.0 59.03368 12.0 59.038021 6.0 59.040192 6.0 59.043442 7.0 59.045609 5.0 59.04887 2.0 59.05212 3.0 59.054291 5.0 59.058632 2.0 59.061878 3.0 59.06514 2.0 59.069481 2.0 59.111801 2.0 59.40522 2.0 59.43787 2.0 60.020481 2.0 60.611439 2.0 69.038559 2.0 70.800949 3.0 71.014931 91.0 71.017311 83.0 71.026817 8.0 71.029213 7.0 71.035156 3.0 71.036346 3.0 71.042297 2.0 71.063713 2.0 71.113708 2.0 72.018967 2.0 72.989037 2.0 73.028839 5.0 73.032463 6.0 73.036079 3.0 73.039703 2.0 78.962044 2.0 78.967056 2.0 83.011932 5.0 83.014503 6.0 83.017067 7.0 83.020943 3.0 83.026077 2.0 84.020813 2.0 85.024078 5.0 85.02668 15.0 85.029282 19.0 85.033188 13.0 85.039703 4.0 85.043602 2.0 85.046211 2.0 87.006317 4.0 87.010269 7.0 87.012909 4.0 87.015541 2.0 87.019493 2.0 88.746552 2.0 88.758522 2.0 89.014069 2.0 89.024727 157.0 89.03405 25.0 89.039383 6.0 89.043373 5.0 89.046043 2.0 89.047371 2.0 89.048714 2.0 89.050034 2.0 89.056686 2.0 89.070023 2.0 89.082008 2.0 90.011803 2.0 94.631493 2.0 95.01091 5.0 95.013657 7.0 95.016411 7.0 97.033363 3.0 99.006859 2.0 101.021507 38.0 101.024353 39.0 101.027191 37.0 101.034286 8.0 101.035713 8.0 107.030891 3.0 107.035271 6.0 107.038193 2.0 107.041107 2.0 107.042572 2.0 113.014183 3.0 113.023193 45.0 113.027687 33.0 113.036697 3.0 113.0382 3.0 113.041199 5.0 119.030792 47.0 119.035408 84.0 119.049271 5.0 119.052353 3.0 120.357513 2.0 125.023407 2.0 125.026573 2.0 131.025803 2.0 131.032272 12.0 131.040344 10.0 143.027008 6.0 143.032074 17.0 143.03714 16.0 143.040512 7.0 143.043884 5.0 143.04895 3.0 143.054016 2.0 149.035141 3.0 149.040314 5.0 149.043762 14.0 149.047211 7.0 149.048935 7.0 149.055817 2.0 149.060989 2.0 161.042221 22.0 161.045807 27.0 161.056549 8.0 161.06192 2.0 178.499969 2.0 179.054916 81.0 179.058701 77.0 179.075699 2.0 179.115372 2.0 221.054489 2.0 221.064987 6.0 221.069183 5.0 221.071289 5.0 221.077576 2.0 281.097717 2.0 340.017822 2.0 340.020416 2.0 340.038635 2.0 340.043854 2.0 340.05426 3.0 341.078125 7.0 341.109406 209.0 341.138092 9.0 341.143311 4.0 341.148529 2.0 341.151123 2.0 342.113983 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720873 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=MALTOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-PICCSMPSSA-N PUBMED=439186 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720873 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720873 SCANS=551 55.018398 5.0 55.022591 7.0 55.034111 2.0 56.998241 3.0 57.035549 6.0 57.03875 3.0 58.00988 2.0 58.83427 3.0 58.837509 3.0 58.840759 3.0 59.007648 3.0 59.016319 321.0 59.025002 43.0 59.029339 18.0 59.031509 14.0 59.03368 12.0 59.038021 6.0 59.040192 6.0 59.043442 7.0 59.045609 5.0 59.04887 2.0 59.05212 3.0 59.054291 5.0 59.058632 2.0 59.061878 3.0 59.06514 2.0 59.069481 2.0 59.111801 2.0 59.40522 2.0 59.43787 2.0 60.020481 2.0 60.611439 2.0 69.038559 2.0 70.800949 3.0 71.014931 91.0 71.017311 83.0 71.026817 8.0 71.029213 7.0 71.035156 3.0 71.036346 3.0 71.042297 2.0 71.063713 2.0 71.113708 2.0 72.018967 2.0 72.989037 2.0 73.028839 5.0 73.032463 6.0 73.036079 3.0 73.039703 2.0 78.962044 2.0 78.967056 2.0 83.011932 5.0 83.014503 6.0 83.017067 7.0 83.020943 3.0 83.026077 2.0 84.020813 2.0 85.024078 5.0 85.02668 15.0 85.029282 19.0 85.033188 13.0 85.039703 4.0 85.043602 2.0 85.046211 2.0 87.006317 4.0 87.010269 7.0 87.012909 4.0 87.015541 2.0 87.019493 2.0 88.746552 2.0 88.758522 2.0 89.014069 2.0 89.024727 157.0 89.03405 25.0 89.039383 6.0 89.043373 5.0 89.046043 2.0 89.047371 2.0 89.048714 2.0 89.050034 2.0 89.056686 2.0 89.070023 2.0 89.082008 2.0 90.011803 2.0 94.631493 2.0 95.01091 5.0 95.013657 7.0 95.016411 7.0 97.033363 3.0 99.006859 2.0 101.021507 38.0 101.024353 39.0 101.027191 37.0 101.034286 8.0 101.035713 8.0 107.030891 3.0 107.035271 6.0 107.038193 2.0 107.041107 2.0 107.042572 2.0 113.014183 3.0 113.023193 45.0 113.027687 33.0 113.036697 3.0 113.0382 3.0 113.041199 5.0 119.030792 47.0 119.035408 84.0 119.049271 5.0 119.052353 3.0 120.357513 2.0 125.023407 2.0 125.026573 2.0 131.025803 2.0 131.032272 12.0 131.040344 10.0 143.027008 6.0 143.032074 17.0 143.03714 16.0 143.040512 7.0 143.043884 5.0 143.04895 3.0 143.054016 2.0 149.035141 3.0 149.040314 5.0 149.043762 14.0 149.047211 7.0 149.048935 7.0 149.055817 2.0 149.060989 2.0 161.042221 22.0 161.045807 27.0 161.056549 8.0 161.06192 2.0 178.499969 2.0 179.054916 81.0 179.058701 77.0 179.075699 2.0 179.115372 2.0 221.054489 2.0 221.064987 6.0 221.069183 5.0 221.071289 5.0 221.077576 2.0 281.097717 2.0 340.017822 2.0 340.020416 2.0 340.038635 2.0 340.043854 2.0 340.05426 3.0 341.078125 7.0 341.109406 209.0 341.138092 9.0 341.143311 4.0 341.148529 2.0 341.151123 2.0 342.113983 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720875 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ARABINOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 INCHIAUX=SRBFZHDQGSBBOR-HWQSCIPKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720875 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720875 SCANS=553 59.007648 10.0 59.016319 20.0 59.02066 10.0 59.023918 10.0 59.029339 10.0 59.28233 10.0 79.96376 10.0 148.900742 10.0 149.009293 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720876 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CELLOBIOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QRZGKKJRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720876 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720876 SCANS=554 55.02573 20.0 59.013069 71.0 59.01741 163.0 59.019581 102.0 59.022831 61.0 59.026081 31.0 59.030418 20.0 59.032589 20.0 71.01255 41.0 71.017311 102.0 71.019691 31.0 71.022072 31.0 71.024452 20.0 73.030052 71.0 73.032463 31.0 73.037277 31.0 83.019653 31.0 85.030586 31.0 87.011589 20.0 89.023392 102.0 89.026062 123.0 89.028717 102.0 89.032707 41.0 89.035393 20.0 101.018677 20.0 101.021507 61.0 101.025772 71.0 101.027191 71.0 113.020187 20.0 113.024689 61.0 119.033867 71.0 119.036949 31.0 119.040031 51.0 143.032074 20.0 143.033752 20.0 149.048935 20.0 161.044006 41.0 161.049377 31.0 161.054764 20.0 161.060135 20.0 179.049255 41.0 179.056808 102.0 179.062485 61.0 179.07193 20.0 221.050293 20.0 221.054489 20.0 221.062881 51.0 221.067078 51.0 221.071289 51.0 221.077576 20.0 221.079681 20.0 221.083878 20.0 341.093781 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720877 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PSICOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O INCHI=InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 INCHIAUX=LKDRXBCSQODPBY-JDJSBBGDSA-N PUBMED=441036 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720877 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720877 SCANS=555 59.01416 10.0 59.016319 10.0 59.019581 17.0 59.021751 14.0 71.01017 7.0 71.014931 7.0 71.019691 10.0 71.020882 10.0 89.023392 7.0 89.02739 7.0 91.000267 7.0 134.986908 14.0 134.993469 7.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720878 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=L-ARABITOL [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H](C([C@H](CO)O)O)O)O INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=439255 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720878 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720878 SCANS=556 55.019451 20.0 55.022591 31.0 59.010899 20.0 59.013069 72.0 59.016319 61.0 59.01849 61.0 59.02066 41.0 59.023918 20.0 59.028259 20.0 71.01255 31.0 71.014931 72.0 71.018501 61.0 71.020882 51.0 71.028023 31.0 89.023392 31.0 89.02739 31.0 89.031387 31.0 101.018677 20.0 101.024353 51.0 151.053177 31.0 151.05838 20.0 151.061859 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720879 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=D-LYXOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-AGQMPKSLSA-N PUBMED=439240 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720879 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720879 SCANS=557 55.02364 3.0 58.66114 3.0 58.83535 3.0 58.974041 3.0 59.01416 7.0 59.01524 7.0 59.01741 3.0 59.021751 10.0 59.023918 7.0 59.030418 3.0 59.035851 3.0 60.322731 3.0 60.439011 3.0 61.73325 3.0 71.016121 3.0 71.018501 3.0 71.098244 3.0 71.781937 3.0 73.036079 3.0 75.015877 3.0 78.959534 3.0 78.960793 3.0 79.961243 3.0 80.969254 3.0 80.974327 3.0 81.28968 3.0 89.024727 3.0 89.026062 3.0 89.046043 3.0 104.948196 3.0 131.051666 3.0 131.903122 3.0 149.060989 3.0 166.264954 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720880 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=RIBOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O INCHI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 INCHIAUX=HMFHBZSHGGEWLO-SOOFDHNKSA-N PUBMED=5779 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720880 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720880 SCANS=558 55.02364 3.0 58.66114 3.0 58.83535 3.0 58.974041 3.0 59.01416 7.0 59.01524 7.0 59.01741 3.0 59.021751 10.0 59.023918 7.0 59.030418 3.0 59.035851 3.0 60.322731 3.0 60.439011 3.0 61.73325 3.0 71.016121 3.0 71.018501 3.0 71.098244 3.0 71.781937 3.0 73.036079 3.0 75.015877 3.0 78.959534 3.0 78.960793 3.0 79.961243 3.0 80.969254 3.0 80.974327 3.0 81.28968 3.0 89.024727 3.0 89.026062 3.0 89.046043 3.0 104.948196 3.0 131.051666 3.0 131.903122 3.0 149.060989 3.0 166.264954 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720881 PEPMASS=341.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=PALATINOSE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720881 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720881 SCANS=559 55.02573 20.0 59.013069 71.0 59.01741 163.0 59.019581 102.0 59.022831 61.0 59.026081 31.0 59.030418 20.0 59.032589 20.0 71.01255 41.0 71.017311 102.0 71.019691 31.0 71.022072 31.0 71.024452 20.0 73.030052 71.0 73.032463 31.0 73.037277 31.0 83.019653 31.0 85.030586 31.0 87.011589 20.0 89.023392 102.0 89.026062 123.0 89.028717 102.0 89.032707 41.0 89.035393 20.0 101.018677 20.0 101.021507 61.0 101.025772 71.0 101.027191 71.0 113.020187 20.0 113.024689 61.0 119.033867 71.0 119.036949 31.0 119.040031 51.0 143.032074 20.0 143.033752 20.0 149.048935 20.0 161.044006 41.0 161.049377 31.0 161.054764 20.0 161.060135 20.0 179.049255 41.0 179.056808 102.0 179.062485 61.0 179.07193 20.0 221.050293 20.0 221.054489 20.0 221.062881 51.0 221.067078 51.0 221.071289 51.0 221.077576 20.0 221.079681 20.0 221.083878 20.0 341.093781 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720882 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-COUMARATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=637542 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720882 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720882 SCANS=560 51.02243 6.0 51.027481 12.0 51.030499 6.0 63.025509 8.0 63.029991 6.0 65.003212 12.0 65.005493 10.0 65.007767 10.0 65.01004 10.0 65.040779 304.0 65.04306 250.0 65.048752 60.0 65.051033 25.0 65.053307 18.0 65.05558 18.0 65.061279 14.0 65.06469 10.0 67.01841 6.0 67.020721 10.0 67.025337 8.0 75.023216 12.0 75.025658 12.0 75.029327 14.0 75.031776 8.0 88.032501 18.0 88.036469 16.0 88.040443 10.0 89.031387 6.0 89.03405 14.0 89.038048 51.0 89.042053 63.0 89.046043 41.0 89.054031 10.0 90.770126 6.0 90.772827 6.0 91.016434 8.0 91.019127 8.0 91.02182 6.0 91.055496 186.0 91.058189 170.0 91.063583 51.0 91.066277 35.0 91.073013 10.0 92.021233 10.0 92.026649 55.0 92.028 55.0 92.032066 29.0 92.040192 12.0 92.747177 14.0 92.752609 14.0 92.759407 6.0 93.023369 7.0 93.035629 1327.0 93.054703 23.0 93.060143 20.0 93.068314 10.0 93.071037 8.0 93.080566 9.0 93.086014 8.0 93.106453 6.0 93.120071 5.0 93.152771 5.0 93.658958 6.0 94.000816 8.0 101.034286 6.0 101.039963 8.0 104.02034 16.0 104.021767 16.0 104.0261 31.0 104.028976 43.0 104.043373 8.0 116.023514 10.0 116.028084 27.0 116.037201 10.0 117.035408 400.0 117.047623 32.0 117.050682 13.0 117.070534 6.0 118.037903 6.0 118.044029 8.0 118.679878 45.0 118.681419 45.0 118.684486 41.0 118.68911 25.0 118.693733 18.0 118.695259 18.0 118.699867 10.0 118.704491 6.0 118.747559 6.0 118.7491 6.0 118.799873 6.0 118.98613 5.0 119.001534 5.0 119.012306 5.0 119.036949 16.0 119.050812 5308.0 119.069298 33.0 119.07238 14.0 119.075462 16.0 119.081619 8.0 119.086243 10.0 119.089317 8.0 119.101646 5.0 119.113983 8.0 119.374496 6.0 119.405357 6.0 119.541153 8.0 119.56739 6.0 119.576653 6.0 119.601349 6.0 119.60598 8.0 119.626053 10.0 119.646133 8.0 119.71254 8.0 119.737251 6.0 119.754242 6.0 119.831497 6.0 119.842323 6.0 119.901047 8.0 119.907227 6.0 119.91497 6.0 119.925789 6.0 119.947433 12.0 119.952072 6.0 120.040222 6.0 120.044861 8.0 120.0495 22.0 120.052597 27.0 120.055687 29.0 120.063423 10.0 120.077347 8.0 120.106743 6.0 120.145416 6.0 120.165527 6.0 120.198036 6.0 120.215073 6.0 120.221252 8.0 120.22435 8.0 120.23983 6.0 120.256859 6.0 120.27079 6.0 120.315697 8.0 120.331177 6.0 120.362152 6.0 120.363701 6.0 120.366798 6.0 120.397781 10.0 120.445801 6.0 120.484543 6.0 120.48764 6.0 120.509338 6.0 120.520187 6.0 120.524834 6.0 120.544983 6.0 120.610092 6.0 120.624046 6.0 120.633347 6.0 120.650414 6.0 120.723297 6.0 120.845863 6.0 120.926582 6.0 120.956078 6.0 121.025963 6.0 121.02906 10.0 121.038383 6.0 121.043037 6.0 121.070999 6.0 121.148682 6.0 121.1782 6.0 121.238823 8.0 121.299454 6.0 121.386543 12.0 121.389648 10.0 121.392754 14.0 121.402092 6.0 121.439423 6.0 121.537453 8.0 122.532433 6.0 122.986031 6.0 123.438904 6.0 125.820236 6.0 145.027878 18.0 145.03299 8.0 145.036377 10.0 162.529007 6.0 162.896362 8.0 163.040543 560.0 163.056763 21.0 163.06218 8.0 164.046143 6.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720883 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CHENODEOXYCHOLATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=10133 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720883 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720883 SCANS=561 373.264954 20.0 373.2677 20.0 373.284058 55.0 373.308594 20.0 390.023773 31.0 390.03772 20.0 390.051666 20.0 390.071167 20.0 391.10907 23.0 391.184479 21.0 391.290588 2788.0 391.321289 108.0 391.332458 13.0 391.343628 12.0 391.377136 11.0 391.502838 13.0 392.302124 13.0 393.135834 12.0 393.95639 20.0 396.28833 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720884 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DEOXYCHOLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=222528 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720884 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720884 SCANS=562 373.264954 20.0 373.2677 20.0 373.284058 55.0 373.308594 20.0 390.023773 31.0 390.03772 20.0 390.051666 20.0 390.071167 20.0 391.10907 23.0 391.184479 21.0 391.290588 2788.0 391.321289 108.0 391.332458 13.0 391.343628 12.0 391.377136 11.0 391.502838 13.0 392.302124 13.0 393.135834 12.0 393.95639 20.0 396.28833 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720885 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=3ALPHA-HYDROXY-5-BETA-CHOLANATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=11740284 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720885 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720885 SCANS=563 69.0327 3.0 96.956886 3.0 101.92881 3.0 102.956161 3.0 112.987167 3.0 138.908829 3.0 138.912155 3.0 199.160263 3.0 199.162262 3.0 199.164246 3.0 199.178192 3.0 217.069931 3.0 220.075378 3.0 220.159149 3.0 238.976059 3.0 247.079086 3.0 266.425476 3.0 291.186798 3.0 329.22876 3.0 339.143707 3.0 357.276978 3.0 373.832489 3.0 374.108215 3.0 374.113678 3.0 374.269348 3.0 375.244995 3.0 375.247742 3.0 375.26413 3.0 375.272339 24.0 375.286011 58.0 375.29422 71.0 375.302429 48.0 375.316101 10.0 375.32431 7.0 375.430969 3.0 376.268463 3.0 377.806305 3.0 380.610352 3.0 382.623566 3.0 382.7948 3.0 383.231323 3.0 383.986176 3.0 384.390167 3.0 410.747711 3.0 473.038055 3.0 587.58136 3.0 1249.339478 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720886 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=ROSMARINIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)NC4=C(C=CC(=C4)Cl)O)Br INCHI=InChI=1S/C20H11BrClF3N4O2/c21-16-17(19(31)27-13-8-11(22)6-7-14(13)30)28-29-15(20(23,24)25)9-12(26-18(16)29)10-4-2-1-3-5-10/h1-9,30H,(H,27,31) INCHIAUX=VVNZTBWEMYZROS-UHFFFAOYSA-N PUBMED=1100862 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720886 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720886 SCANS=564 65.004356 20.0 65.008904 31.0 72.767281 22.0 72.772102 22.0 72.995064 1357.0 73.001099 411.0 73.007133 82.0 73.009537 35.0 73.013161 46.0 73.026428 39.0 73.044533 37.0 73.817543 20.0 74.004463 31.0 77.034554 20.0 77.038261 82.0 77.040741 71.0 77.043213 71.0 77.046944 31.0 77.049423 20.0 77.053131 31.0 79.052391 20.0 79.054901 51.0 79.057411 41.0 79.06118 41.0 79.069962 20.0 79.07122 20.0 81.035316 20.0 89.004753 20.0 89.007408 31.0 89.038048 31.0 89.043373 71.0 89.046043 31.0 89.048714 20.0 91.052803 31.0 91.05954 31.0 93.034264 20.0 93.035629 20.0 95.013657 20.0 95.049438 31.0 95.053574 31.0 95.05632 20.0 104.023216 41.0 104.0261 51.0 104.033287 20.0 105.029213 61.0 105.033546 92.0 105.036453 102.0 105.039337 71.0 105.042229 20.0 106.041496 31.0 106.044403 20.0 106.060387 20.0 107.042572 20.0 107.045486 51.0 107.048424 51.0 107.051338 112.0 107.055717 82.0 107.05864 41.0 108.02047 61.0 109.024933 71.0 109.027878 82.0 109.030823 82.0 109.032303 82.0 109.039673 20.0 115.016006 41.0 115.017517 41.0 115.022057 92.0 115.025093 31.0 115.028122 31.0 116.297394 20.0 117.029297 20.0 117.033882 51.0 117.035408 51.0 117.036926 51.0 117.041519 41.0 122.029747 31.0 122.034431 61.0 122.039124 112.0 122.042229 61.0 122.046913 31.0 122.210716 21.0 122.668419 31.0 123.042397 784.0 123.045532 1130.0 123.056503 142.0 123.061203 55.0 123.081551 25.0 123.172409 11.0 123.302483 11.0 123.578537 20.0 127.513947 21.0 131.60495 21.0 131.609818 21.0 131.611435 21.0 131.616287 21.0 131.617905 21.0 131.630875 21.0 132.023117 933.0 132.031235 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1200.0 359.107178 44.0 359.155334 11.0 359.364044 11.0 359.468414 11.0 360.097687 11.0 360.285248 11.0 361.145905 11.0 365.167877 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720887 PEPMASS=482.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SODIUM TAUROLITHOCHOLATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na] INCHI=InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1 INCHIAUX=YWXCPBUMOMIAJB-HRHHVWJRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720887 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720887 SCANS=565 79.713997 42.0 79.95871 1883.0 79.975121 61.0 79.994057 39.0 80.964157 455.0 80.966713 584.0 80.974327 119.0 80.980682 33.0 94.979263 41.0 94.983391 41.0 106.979767 930.0 106.985619 784.0 106.994377 45.0 106.998756 45.0 123.628761 32.0 123.996338 56.0 124.007347 1257.0 124.01049 986.0 124.021492 66.0 357.266296 61.0 357.276978 82.0 357.282318 82.0 357.284973 82.0 357.295654 51.0 357.298309 51.0 359.30249 41.0 359.310516 41.0 372.283722 41.0 374.291199 61.0 374.299377 82.0 374.30484 153.0 374.313049 133.0 374.318512 92.0 375.291504 41.0 375.302429 41.0 386.296783 51.0 386.305115 61.0 386.313416 51.0 386.316193 51.0 388.311035 102.0 388.316589 102.0 388.322174 102.0 388.327728 163.0 388.33606 61.0 388.341644 92.0 398.305908 41.0 398.308716 41.0 398.311523 41.0 398.319977 41.0 398.322815 41.0 400.314453 41.0 400.331421 51.0 400.337067 41.0 416.302673 134.0 416.31131 236.0 416.317078 215.0 416.319946 215.0 416.328613 185.0 416.340118 61.0 418.321411 82.0 418.327179 102.0 418.341614 82.0 418.356049 41.0 464.273041 41.0 464.294342 82.0 480.726685 51.0 480.745239 210.0 480.757629 212.0 480.760742 212.0 480.77002 319.0 480.776215 340.0 480.78241 317.0 480.791687 212.0 480.800964 170.0 480.810242 178.0 480.816437 71.0 480.831909 51.0 480.856689 33.0 482.148468 56.0 482.188751 136.0 482.294159 49865.0 482.33136 78.0 482.613556 58.0 482.691101 46.0 482.697296 116.0 482.703491 93.0 482.771729 46.0 483.013702 41.0 483.060242 51.0 483.184357 42.0 483.193665 52.0 483.196777 52.0 483.203003 156.0 483.212311 293.0 483.227814 197.0 483.234009 249.0 483.255737 51.0 483.277466 51.0 483.283691 41.0 483.296082 71.0 483.305389 102.0 483.314697 71.0 483.625122 41.0 483.724487 41.0 483.73999 51.0 483.758636 41.0 484.286621 51.0 484.299042 61.0 484.432648 51.0 484.45752 41.0 484.603577 41.0 484.687469 51.0 484.712341 41.0 484.87088 41.0 485.001434 41.0 485.240845 41.0 485.604767 41.0 485.813232 41.0 486.118225 51.0 486.161804 61.0 486.171143 61.0 486.177368 41.0 486.180481 41.0 486.186707 61.0 486.192932 71.0 486.202271 61.0 486.208496 92.0 486.214722 123.0 486.22406 51.0 486.233398 41.0 486.236511 41.0 486.267639 41.0 486.270752 41.0 487.071136 41.0 488.698853 41.0 489.060944 41.0 489.301361 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720888 PEPMASS=649.782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=TRIIODOTHYRONINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=644280 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720888 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720888 SCANS=566 72.008003 71.0 72.012787 92.0 72.01519 31.0 72.019989 20.0 72.021187 20.0 72.029572 22.0 73.596779 21.0 87.499313 21.0 126.506569 20.0 126.50975 20.0 126.512917 42.0 126.527206 23.0 126.620934 23.0 126.905434 3071.0 126.921341 110.0 126.926109 48.0 126.929291 12.0 126.932472 20.0 126.937241 20.0 126.951561 22.0 126.986557 13.0 127.00724 20.0 127.047012 20.0 127.072472 11.0 129.191422 20.0 398.843536 20.0 448.828613 31.0 448.834595 41.0 448.840576 92.0 448.846588 112.0 448.85257 184.0 448.861542 153.0 448.867523 143.0 448.879486 51.0 448.885468 20.0 448.891449 41.0 461.869293 41.0 462.849762 31.0 476.842987 20.0 476.867645 20.0 478.876678 20.0 478.889038 20.0 478.89212 20.0 478.898315 20.0 478.910675 41.0 505.829193 51.0 505.835541 31.0 505.838715 31.0 505.848236 71.0 505.854584 102.0 505.860931 82.0 505.864105 82.0 505.870453 92.0 505.886353 20.0 522.861572 41.0 522.867981 61.0 522.877686 61.0 522.890625 61.0 522.897034 41.0 522.903503 20.0 522.913208 20.0 576.725037 20.0 576.765686 41.0 576.772461 31.0 576.782654 41.0 576.786072 41.0 576.792847 31.0 632.713562 41.0 632.731323 208.0 632.742004 283.0 632.749084 275.0 632.766846 368.0 632.777527 251.0 632.788147 105.0 632.795227 73.0 632.809448 20.0 632.812988 20.0 632.823669 20.0 632.827209 20.0 632.83075 20.0 633.772217 11.0 636.415588 20.0 649.736572 20.0 649.747375 95.0 649.76178 326.0 649.786926 818.0 649.801331 783.0 649.815735 251.0 649.822937 122.0 649.840942 20.0 649.855347 20.0 649.862488 21.0 649.959717 20.0 651.209167 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720889 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DEOXYCHOLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+] INCHI=InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 INCHIAUX=FHHPUSMSKHSNKW-SMOYURAASA-M PUBMED=23668196 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720889 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720889 SCANS=567 69.034866 20.0 69.038391 26.0 123.081284 10.0 123.085983 10.0 202.141449 10.0 205.161362 26.0 229.157547 10.0 259.209076 10.0 259.211365 10.0 259.213623 10.0 265.138458 10.0 265.140747 10.0 265.147644 10.0 265.152252 10.0 265.154541 10.0 283.205322 10.0 283.252838 10.0 283.255219 10.0 285.223541 10.0 289.250275 10.0 295.213501 15.0 297.215576 10.0 297.22287 20.0 307.203705 10.0 309.206238 10.0 309.216156 10.0 309.218658 10.0 309.223602 10.0 309.226105 10.0 309.233551 15.0 311.22525 20.0 311.230225 20.0 311.235199 26.0 311.240204 26.0 311.24765 20.0 311.255127 10.0 313.255829 10.0 313.258331 10.0 315.275452 15.0 317.25882 10.0 317.266357 10.0 317.271393 10.0 317.276428 15.0 317.281464 10.0 317.291504 15.0 325.234131 15.0 325.254517 26.0 325.259583 26.0 325.264679 10.0 325.267242 10.0 327.235779 20.0 327.246002 20.0 327.253662 36.0 327.261322 77.0 327.266418 148.0 327.271515 128.0 327.279175 112.0 327.284302 77.0 327.291962 46.0 327.302185 15.0 329.251221 15.0 329.256348 15.0 329.271729 26.0 329.279419 36.0 329.284546 61.0 329.292206 87.0 329.312714 15.0 341.241791 10.0 341.247009 10.0 341.262665 10.0 343.239716 15.0 343.244965 41.0 343.255402 123.0 343.260651 153.0 343.265869 209.0 343.271118 158.0 343.276337 123.0 343.281555 71.0 343.286804 62.0 344.200256 15.0 345.261841 93.0 345.26709 275.0 345.272308 323.0 345.282806 354.0 345.288055 351.0 345.295929 157.0 345.306427 36.0 347.271454 15.0 347.276733 31.0 347.284607 77.0 347.289886 133.0 347.29776 143.0 347.305664 112.0 347.310913 87.0 347.321442 20.0 352.796875 10.0 355.23526 10.0 355.256561 77.0 355.264526 112.0 355.272522 92.0 355.280487 31.0 355.288483 10.0 373.264313 10.0 373.275238 15.0 373.28067 20.0 373.288879 20.0 373.294312 10.0 389.253998 15.0 389.265137 20.0 389.267914 20.0 389.273499 31.0 389.279053 26.0 389.284637 10.0 389.301361 10.0 390.025909 10.0 390.034271 20.0 390.042633 20.0 390.050995 36.0 390.064941 31.0 390.07608 10.0 390.095612 11.0 390.274078 10.0 391.111206 10.0 391.220093 11.0 391.289886 3690.0 391.320618 65.0 391.348541 7.0 391.465851 10.0 391.544067 6.0 391.84024 7.0 391.845825 6.0 391.898926 10.0 392.007904 6.0 392.105743 10.0 392.108551 10.0 392.287476 15.0 392.307037 10.0 392.567139 10.0 392.595093 10.0 392.774139 10.0 392.863678 15.0 392.995209 10.0 393.440308 10.0 393.465515 10.0 393.894073 10.0 393.941711 10.0 394.275208 10.0 394.931427 15.0 394.95108 10.0 394.965088 10.0 395.178345 10.0 395.641541 10.0 395.981384 15.0 396.39447 10.0 398.31366 10.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720890 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=4-METHYL-2-OXO-PENTANOIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC(C)CC(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=BKAJNAXTPSGJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720890 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720890 SCANS=568 52.042801 2.0 85.026482 2.0 85.030388 2.0 85.065536 2.0 85.558434 2.0 101.026962 2.0 101.068123 2.0 128.654434 2.0 129.050247 6.0 129.056671 18.0 129.059875 12.0 129.064682 2.0 129.066284 2.0 129.071106 2.0 243.038834 2.0 1218.971436 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720891 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=THYROXINE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=5819 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720891 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720891 SCANS=569 72.005608 2.0 72.008003 2.0 72.009201 2.0 72.011597 2.0 72.012787 2.0 72.01519 4.0 72.019989 2.0 72.023582 2.0 112.98542 2.0 126.504982 2.0 126.508163 2.0 126.512917 7.0 126.516098 3.0 126.903847 398.0 126.922928 10.0 126.927696 8.0 126.930878 4.0 126.937241 2.0 126.940422 2.0 126.946777 2.0 126.957916 3.0 126.962692 3.0 126.981781 2.0 127.526428 2.0 127.824722 2.0 129.303772 2.0 129.315002 2.0 129.437042 2.0 253.812119 4.0 253.81662 2.0 292.949921 2.0 343.820587 2.0 359.797089 4.0 359.805115 4.0 359.815826 9.0 359.821198 7.0 359.823853 7.0 359.834564 2.0 359.83725 2.0 359.839935 2.0 419.858215 2.0 447.833221 2.0 447.854156 2.0 447.863098 2.0 447.87207 2.0 447.887024 2.0 448.867523 2.0 460.838318 2.0 460.850433 3.0 460.859528 3.0 460.86557 3.0 461.845001 2.0 461.848053 2.0 461.854095 3.0 461.869293 5.0 461.878387 5.0 461.896576 2.0 475.850861 3.0 475.860107 5.0 475.875488 8.0 475.881653 4.0 476.849152 3.0 476.861481 6.0 476.870728 8.0 476.876892 9.0 476.886139 6.0 476.895386 5.0 561.743652 3.0 561.753662 4.0 572.927429 2.0 572.954407 2.0 574.699402 2.0 574.709595 4.0 574.719727 16.0 574.733276 38.0 574.740051 42.0 574.746765 58.0 574.756958 51.0 574.763733 54.0 574.773865 43.0 574.797546 12.0 574.807739 8.0 574.817871 2.0 575.752441 3.0 575.762573 4.0 575.765991 4.0 575.769348 4.0 575.776123 3.0 575.786316 2.0 575.799866 2.0 586.749146 3.0 586.75946 3.0 586.779968 2.0 587.734436 2.0 587.765259 2.0 588.737671 5.0 588.747925 5.0 588.754761 9.0 588.765076 18.0 588.782166 12.0 588.789001 9.0 588.795898 9.0 588.812988 4.0 602.726929 2.0 602.730347 2.0 602.737305 4.0 602.744263 2.0 602.75116 2.0 602.754639 2.0 602.761597 3.0 602.782349 3.0 602.799683 2.0 602.851685 2.0 603.735901 4.0 603.73938 4.0 603.753235 8.0 603.76709 18.0 603.777527 16.0 603.784485 19.0 603.794861 22.0 603.815674 3.0 603.822632 5.0 603.836487 4.0 604.73877 4.0 604.745728 7.0 604.752686 7.0 604.766541 22.0 604.773499 39.0 604.780457 34.0 604.787415 39.0 604.797791 42.0 604.808228 31.0 604.829041 11.0 604.839478 2.0 604.853333 2.0 631.705505 2.0 631.709045 2.0 631.723206 4.0 631.737427 7.0 631.744507 7.0 631.751648 5.0 631.755188 5.0 631.762268 7.0 631.772888 7.0 631.783569 2.0 647.751709 2.0 647.758911 2.0 647.766113 2.0 648.743774 4.0 648.758118 7.0 648.772522 9.0 648.783325 10.0 648.794128 10.0 648.804871 3.0 648.815674 3.0 701.633972 2.0 702.617798 2.0 702.629028 3.0 702.640259 7.0 702.647705 6.0 702.66272 10.0 702.677673 12.0 702.685181 6.0 702.692627 6.0 702.703857 6.0 702.715088 2.0 702.718811 2.0 714.658508 2.0 730.619995 2.0 730.642883 3.0 730.654358 3.0 730.661987 6.0 730.68103 5.0 730.68866 5.0 730.700134 3.0 757.660889 2.0 758.617126 15.0 758.624878 14.0 758.628784 14.0 758.636536 22.0 758.648193 29.0 758.656006 35.0 758.663757 39.0 758.67157 42.0 758.687134 33.0 758.714294 9.0 758.729858 3.0 773.197693 2.0 773.221252 2.0 773.22522 2.0 773.244812 2.0 773.256592 2.0 775.59021 3.0 775.621643 8.0 775.664917 185.0 775.672791 198.0 775.692444 233.0 775.700317 209.0 775.75531 8.0 775.763184 3.0 775.775024 3.0 776.6875 2.0 776.69928 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720892 PEPMASS=215.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=12-HYDROXYDODECANOIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C(CCCCCC(=O)O)CCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=79034 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720892 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720892 SCANS=570 167.14682 51.0 169.158691 214.0 169.162369 204.0 169.1642 204.0 169.171539 41.0 169.175217 20.0 170.162689 20.0 197.144821 20.0 197.146805 20.0 197.154739 71.0 197.16069 71.0 197.164642 31.0 197.166626 31.0 198.162994 20.0 213.13974 31.0 213.14798 41.0 213.15004 41.0 213.154175 41.0 213.164474 20.0 214.481506 31.0 214.487717 20.0 214.495987 53.0 214.504257 21.0 214.570419 22.0 214.607651 22.0 214.733826 22.0 215.147766 24.0 215.166397 2531.0 215.209885 12.0 215.37767 12.0 215.44191 12.0 215.626358 11.0 215.723801 12.0 216.039093 11.0 216.157379 41.0 216.16568 31.0 216.176056 41.0 216.182281 20.0 218.139908 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720893 PEPMASS=145.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=DIMETHYLBENZIMIDAZOLE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=CC1=CC2=C(C=C1C)N=CN2 INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=675 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720893 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720893 SCANS=571 104.054657 2.0 115.026352 3.0 115.029381 3.0 115.03241 3.0 115.035439 2.0 129.045441 2.0 129.047043 2.0 129.048645 2.0 130.049698 6.0 130.052917 15.0 130.059357 9.0 130.064178 4.0 130.069016 2.0 130.072235 2.0 131.061081 2.0 141.048111 2.0 141.049789 2.0 143.055405 8.0 143.058777 21.0 143.065536 18.0 143.068909 12.0 144.060135 8.0 144.065216 33.0 144.072006 49.0 144.080475 8.0 144.085556 3.0 144.08725 3.0 144.090637 3.0 144.628326 4.0 144.633423 2.0 144.638519 3.0 144.645309 2.0 145.059891 2.0 145.061584 2.0 145.080292 208.0 145.093887 13.0 145.09729 7.0 145.104095 4.0 145.167023 2.0 145.807266 2.0 145.810684 2.0 146.076736 2.0 146.081848 2.0 146.083557 2.0 146.802795 2.0 147.145081 2.0 147.616394 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720894 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CHOLIC ACID [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=221493 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720894 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720894 SCANS=572 57.037529 20.0 57.038589 20.0 69.033699 20.0 69.036041 71.0 69.041908 31.0 69.044258 31.0 71.050453 20.0 95.047836 31.0 95.051979 20.0 95.053352 20.0 95.058861 31.0 95.060226 31.0 97.060951 20.0 97.070686 20.0 139.10994 20.0 147.078308 20.0 163.123138 20.0 174.102203 20.0 189.136581 20.0 193.149384 20.0 193.157227 31.0 193.167038 41.0 195.173538 41.0 195.181427 31.0 195.185379 31.0 203.136215 20.0 205.155289 31.0 205.161362 31.0 205.163376 31.0 205.165405 31.0 207.174194 20.0 207.178253 20.0 207.182327 31.0 215.139481 41.0 215.151901 31.0 215.170547 20.0 221.196823 20.0 223.166428 31.0 223.187515 20.0 225.129929 20.0 231.172928 31.0 231.18367 31.0 231.190109 20.0 233.16481 20.0 233.179901 20.0 233.184219 20.0 233.188522 51.0 233.197144 41.0 249.175629 20.0 249.18454 41.0 249.188995 20.0 249.197906 20.0 249.20459 20.0 251.185272 20.0 251.191986 61.0 251.196457 51.0 251.1987 51.0 251.203171 61.0 251.207642 82.0 251.212112 41.0 257.162994 20.0 259.170441 31.0 269.183441 41.0 269.195007 31.0 271.199951 20.0 271.20694 31.0 271.209259 31.0 271.216248 20.0 271.218567 20.0 271.220886 20.0 287.193878 31.0 287.20108 51.0 287.213043 71.0 287.236969 20.0 289.197449 31.0 289.20224 61.0 289.209442 123.0 289.221436 225.0 289.226257 123.0 289.228638 123.0 289.23584 51.0 289.245453 31.0 297.227722 20.0 299.224396 20.0 299.24884 20.0 299.251282 20.0 309.231049 31.0 311.22525 20.0 311.245178 20.0 313.268311 20.0 315.262909 20.0 315.267944 31.0 323.223419 20.0 323.233551 41.0 323.24118 31.0 323.246246 51.0 325.208679 20.0 325.236694 41.0 325.246857 61.0 325.251953 71.0 325.259583 133.0 325.269775 51.0 327.225555 20.0 327.228119 20.0 327.243439 20.0 327.253662 41.0 327.266418 51.0 327.274078 31.0 327.279175 20.0 327.284302 20.0 341.231384 31.0 341.236572 20.0 341.244415 82.0 341.247009 82.0 341.254852 71.0 341.262665 82.0 341.267883 52.0 341.275696 21.0 342.03244 21.0 343.247559 166.0 343.258026 447.0 343.265869 335.0 343.271118 292.0 343.28418 93.0 343.292023 31.0 343.297272 11.0 345.248718 20.0 345.259216 20.0 345.26709 92.0 345.274933 163.0 345.277557 163.0 345.288055 194.0 345.293304 92.0 345.301178 41.0 351.220917 20.0 353.231873 31.0 353.237183 20.0 353.242493 31.0 353.250458 82.0 353.258392 82.0 353.266357 31.0 361.282135 20.0 371.243286 31.0 371.259613 20.0 371.265045 41.0 389.270721 61.0 389.28186 41.0 389.287415 31.0 405.254974 31.0 405.263489 20.0 405.272034 31.0 405.286224 20.0 405.97998 31.0 405.991364 41.0 405.999908 61.0 406.019806 20.0 406.022644 20.0 406.036865 20.0 406.065338 20.0 406.996094 34.0 407.198334 25.0 407.283813 4454.0 407.30661 390.0 407.317993 90.0 407.420563 14.0 407.577301 14.0 407.742615 13.0 408.284424 20.0 408.295837 13.0 409.240601 20.0 410.995972 20.0 412.712097 20.0 413.888824 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720895 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=1-HYDROXY-2-NAPHTHOATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=6844 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720895 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720895 SCANS=573 65.008743 20.0 65.037201 20.0 65.041763 20.0 65.042892 20.0 65.045174 20.0 89.040497 20.0 97.612503 20.0 101.039726 41.0 101.042572 41.0 109.517578 20.0 113.037949 20.0 113.04245 20.0 114.045807 51.0 114.047333 51.0 114.050339 41.0 114.698036 22.0 114.876511 22.0 114.988503 22.0 115.056641 960.0 115.071777 56.0 115.076317 34.0 115.874283 11.0 116.923691 20.0 117.032097 20.0 117.036667 20.0 117.038208 20.0 125.034187 20.0 125.035767 20.0 141.038055 20.0 142.042419 20.0 142.044098 20.0 142.050827 20.0 142.589752 31.0 142.596497 41.0 142.599869 71.0 142.604935 153.0 142.609985 51.0 142.613358 61.0 142.631912 31.0 142.638657 25.0 142.68924 20.0 142.810684 24.0 142.90686 25.0 142.928802 25.0 143.006439 26.0 143.014893 26.0 143.036835 29.0 143.050339 10774.0 143.065536 130.0 143.068909 71.0 143.072296 90.0 143.075668 15.0 143.082428 15.0 143.090866 24.0 143.131393 15.0 143.227692 16.0 143.271622 15.0 143.28006 20.0 143.362885 25.0 143.371338 20.0 143.550568 31.0 143.56749 20.0 143.572556 20.0 143.591171 20.0 143.690994 20.0 143.736679 20.0 143.839951 20.0 143.863647 31.0 143.958496 20.0 144.036423 20.0 144.043198 41.0 144.048279 51.0 144.051666 51.0 144.05336 51.0 144.056747 61.0 144.061829 41.0 144.063522 41.0 144.082169 20.0 144.114365 31.0 144.170303 20.0 144.305939 20.0 144.307632 20.0 144.309326 20.0 144.377167 20.0 144.424667 20.0 144.468781 20.0 144.494232 20.0 144.574005 20.0 144.650406 20.0 144.692856 20.0 144.718323 31.0 144.878006 20.0 144.917099 20.0 144.961288 20.0 144.973175 20.0 145.037781 20.0 145.087082 20.0 145.178925 20.0 145.224854 20.0 145.241867 20.0 145.286118 20.0 145.434189 20.0 145.440994 31.0 145.553391 20.0 145.555084 20.0 145.558502 41.0 145.580643 31.0 145.587448 20.0 145.64537 20.0 145.652191 20.0 145.713531 20.0 145.727158 20.0 145.812393 20.0 145.843079 20.0 146.008499 20.0 146.081848 20.0 146.180832 20.0 146.233749 20.0 146.240585 20.0 147.165634 20.0 147.210159 31.0 147.324951 20.0 147.501495 20.0 147.527206 20.0 168.967789 21.0 171.382126 21.0 172.884247 21.0 186.453308 31.0 186.457153 21.0 186.466797 22.0 186.599838 22.0 187.041702 1784.0 187.059082 22.0 187.06102 22.0 187.06488 22.0 187.070663 22.0 187.105423 11.0 187.32756 11.0 187.650375 11.0 188.027679 11.0 188.035416 11.0 188.050903 20.0 188.052841 20.0 190.470795 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720896 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=SODIUM PHENYLPYRUVATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+] INCHI=InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1 INCHIAUX=MQGYVGKMCRDEAF-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720896 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720896 SCANS=574 72.94062 2.0 91.051247 6.0 91.055283 20.0 91.057983 18.0 91.06337 11.0 91.071449 2.0 101.048248 2.0 117.033623 2.0 117.036667 2.0 117.038208 2.0 145.885696 3.0 145.889114 5.0 162.892441 2.0 163.045624 2.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720897 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CINNAMATE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C1=CC=C(C=C1)/C=C/C(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=444539 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720897 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720897 SCANS=575 56.946941 3.0 56.953331 2.0 58.959789 2.0 58.960869 2.0 58.96196 2.0 58.96629 2.0 58.989059 2.0 61.989578 9.0 61.991798 4.0 61.994019 6.0 62.00069 3.0 75.024246 2.0 77.038071 4.0 77.04055 6.0 77.04303 8.0 77.047989 3.0 78.961853 3.0 100.936157 2.0 102.948769 2.0 102.953056 2.0 102.968819 2.0 103.047623 2.0 103.051933 11.0 103.054787 14.0 103.05909 18.0 103.063393 5.0 103.067688 3.0 103.070557 2.0 145.892517 2.0 147.040649 2.0 147.042358 2.0 147.045776 5.0 147.047485 5.0 147.050919 3.0 END IONS BEGIN IONS TITLE=CCMSLIB00005720898 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=PSU-MSMLS NAME=CORTISONE [M-H]- PI=Andrew D. Patterson DATACOLLECTOR=Philip Smith SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=222786 SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00005720898 USI=mzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720898 SCANS=576 109.065964 20.0 122.038849 20.0 123.07972 20.0 123.082863 20.0 133.066284 20.0 136.058151 20.0 137.05954 31.0 137.062836 51.0 137.067795 31.0 149.062408 31.0 149.07103 20.0 301.168976 20.0 301.171417 20.0 301.178772 51.0 301.183655 41.0 301.19101 41.0 301.195923 20.0 311.160492 41.0 311.170471 20.0 311.175446 20.0 313.153381 31.0 326.13092 20.0 329.156464 31.0 329.161591 71.0 329.166718 133.0 329.179504 245.0 329.184631 225.0 329.200012 41.0 329.210236 20.0 359.146667 20.0 359.149353 20.0 359.16272 20.0 END IONS