BEGIN IONS TITLE=CCMSLIB00000425029 PEPMASS=455.711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB0002364 Oleanolic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425029 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425029 SCANS=1 143.0 7.605 144.0 2.369 173.0 100.0 175.0 3.178 188.0 87.625 190.0 2.304 END IONS BEGIN IONS TITLE=CCMSLIB00000425030 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00099-156 L-Cystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425030 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425030 SCANS=2 56.261 5.478 88.097 9.877 133.997 100.0 177.012 3.318 222.983 91.975 END IONS BEGIN IONS TITLE=CCMSLIB00000425031 PEPMASS=307.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00021-38 Iodotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425031 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425031 SCANS=3 89.975 5.266 94.035 47.917 106.854 28.935 108.236 11.285 118.003 21.296 119.876 14.525 134.711 100.0 248.732 8.912 261.798 11.69 END IONS BEGIN IONS TITLE=CCMSLIB00000425032 PEPMASS=271.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00145-218 Estrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425032 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425032 SCANS=4 199.0 15.265 271.0 100.0 272.0 23.44 END IONS BEGIN IONS TITLE=CCMSLIB00000425033 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00258-449 Sucrose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425033 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425033 SCANS=5 55.239 6.379 69.118 11.724 73.123 5.172 85.059 100.0 97.026 19.138 99.025 6.983 108.994 5.302 114.982 5.129 126.974 55.172 144.97 31.552 162.881 13.103 END IONS BEGIN IONS TITLE=CCMSLIB00000425034 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00032-52 7-Dehydrocholesterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=UCTLRSWJYQTBFZ-DDPQNLDTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425034 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425034 SCANS=6 43.315 18.02 55.297 21.827 57.193 45.685 69.167 70.558 71.228 62.437 81.111 83.756 83.101 63.959 85.037 38.579 93.281 26.904 95.201 70.558 97.106 38.579 99.081 17.893 105.068 27.284 107.083 40.102 109.136 56.853 110.869 25.127 119.285 25.761 121.033 43.655 122.954 32.995 131.261 19.543 132.947 35.533 135.008 31.091 142.691 21.32 145.095 36.041 146.953 42.132 148.851 26.904 157.174 40.102 158.173 22.589 159.094 58.376 160.211 23.223 161.179 54.315 163.264 25.888 169.01 22.843 170.939 38.071 172.821 47.716 175.124 30.838 176.756 22.589 182.901 22.462 185.072 35.025 187.18 36.041 188.937 24.492 195.309 23.604 196.41 20.685 197.409 26.777 198.768 57.868 199.65 28.68 201.102 32.995 203.109 20.051 209.27 21.32 211.246 34.518 212.027 18.02 212.855 56.853 213.628 20.685 214.932 32.995 217.048 17.64 218.774 19.67 223.077 19.67 225.154 17.513 226.021 17.893 226.934 51.777 228.957 24.619 231.354 22.97 237.11 34.518 239.015 22.97 241.1 28.299 254.22 22.462 255.048 45.178 325.076 19.797 339.315 19.162 349.47 22.081 367.233 62.944 367.999 17.893 385.161 100.0 386.021 32.995 END IONS BEGIN IONS TITLE=CCMSLIB00000425035 PEPMASS=464.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00536-758 Adenylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O INCHI=InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1 INCHIAUX=OFBHPPMPBOJXRT-DPXQIYNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425035 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425035 SCANS=7 251.0 65.439 252.0 36.631 253.0 4.831 386.0 3.04 387.0 3.697 431.0 2.281 463.0 83.455 464.0 100.0 465.0 38.559 END IONS BEGIN IONS TITLE=CCMSLIB00000425036 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00620-837 Glutaconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\C(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425036 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425036 SCANS=8 41.317 16.447 85.036 100.0 128.921 2.237 END IONS BEGIN IONS TITLE=CCMSLIB00000425037 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00700-976 Hydroxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC(O)=O INCHI=InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) INCHIAUX=ALRHLSYJTWAHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425037 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425037 SCANS=9 54.152 10.812 55.397 28.713 55.522 9.206 63.364 13.339 72.451 25.173 73.322 100.0 73.571 88.755 89.878 23.212 91.496 52.287 91.87 10.032 END IONS BEGIN IONS TITLE=CCMSLIB00000425038 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00705-984 Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3 INCHIAUX=VVPRQWTYSNDTEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425038 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425038 SCANS=10 60.437 17.549 85.247 74.118 99.242 5.221 144.142 1.863 201.043 37.647 260.119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425039 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00805-1149 Pyrrolidonecarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CCC(=O)N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) INCHIAUX=ODHCTXKNWHHXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425039 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425039 SCANS=11 41.681 46.753 44.563 15.828 56.451 100.0 57.752 6.25 84.357 74.026 130.28 7.143 END IONS BEGIN IONS TITLE=CCMSLIB00000425040 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00734-1039 Indoleacrylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC2=C(N1)C=CC=C2 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=SXOUIMVOMIGLHO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425040 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425040 SCANS=12 109.371 10.042 114.425 63.408 114.804 96.477 115.562 68.972 141.46 56.947 141.839 99.705 142.597 55.954 167.233 11.73 169.381 63.12 169.76 100.0 170.518 72.745 187.575 13.707 END IONS BEGIN IONS TITLE=CCMSLIB00000425041 PEPMASS=173.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00721-1015 Glycylproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)N1CCCC1C(O)=O INCHI=InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) INCHIAUX=KZNQNBZMBZJQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425041 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425041 SCANS=13 69.312 13.644 70.442 80.956 70.567 53.776 115.488 25.722 115.99 100.0 116.618 86.75 172.963 39.701 END IONS BEGIN IONS TITLE=CCMSLIB00000425042 PEPMASS=384.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01542-1637 N-Acetyllactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O INCHI=InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1 INCHIAUX=KFEUJDWYNGMDBV-LODBTCKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425042 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425042 SCANS=14 126.0 9.023 138.0 11.826 168.0 28.774 186.0 10.315 204.0 99.859 222.0 100.0 366.0 39.232 367.0 7.438 384.0 37.4 385.0 6.533 END IONS BEGIN IONS TITLE=CCMSLIB00000425043 PEPMASS=231.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01548-1649 D-Ribose 5-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425043 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425043 SCANS=15 73.0 10.419 96.0 6.545 97.0 100.0 98.0 3.853 99.0 12.115 115.0 18.161 133.0 21.412 151.0 4.359 167.0 3.337 199.0 7.692 213.0 18.88 231.0 19.181 END IONS BEGIN IONS TITLE=CCMSLIB00000425044 PEPMASS=138.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00699-972 1-Methylnicotinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+]1=CC=CC(=C1)C(N)=O INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425044 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425044 SCANS=16 92.0 1.788 94.0 5.268 137.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425046 PEPMASS=411.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00256-443 Squalene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C INCHI=InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+ INCHIAUX=YYGNTYWPHWGJRM-FLHYQJCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425046 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425046 SCANS=18 62.083 16.312 63.065 13.475 69.569 12.766 84.419 12.766 91.783 14.184 99.393 16.312 113.63 14.894 119.644 12.766 123.203 12.766 124.308 14.894 129.586 13.475 139.283 15.603 149.593 13.475 159.413 12.766 159.536 13.475 159.658 13.475 164.323 14.894 164.568 14.184 184.209 15.603 239.083 12.766 246.449 14.184 277.88 12.766 279.23 14.184 287.579 41.844 293.964 16.312 299.121 14.894 304.032 12.766 309.312 13.475 321.591 14.894 324.047 16.312 333.748 12.766 334.116 12.766 344.185 12.766 344.554 14.184 368.991 14.184 379.306 15.603 396.376 14.184 439.116 15.603 459.381 16.312 459.504 14.184 468.961 12.766 476.208 12.766 489.105 100.0 493.772 15.603 END IONS BEGIN IONS TITLE=CCMSLIB00000425047 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00139-213 Glyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425047 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425047 SCANS=19 41.286 6.932 43.26 33.03 45.195 40.606 47.216 6.591 57.119 72.727 59.117 37.121 74.967 36.818 104.758 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425048 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00701-979 Hexanoylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425048 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425048 SCANS=20 43.656 100.0 71.426 26.104 76.344 12.851 99.309 3.112 END IONS BEGIN IONS TITLE=CCMSLIB00000425049 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00630-860 Cytosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425049 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425049 SCANS=21 40.306 100.0 42.296 36.111 43.428 10.417 52.191 71.875 67.12 36.111 68.314 16.667 69.282 9.288 94.718 57.639 111.75 44.097 END IONS BEGIN IONS TITLE=CCMSLIB00000425050 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00053-84 Androstenedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 INCHIAUX=AEMFNILZOJDQLW-QAGGRKNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425050 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425050 SCANS=22 96.0 8.454 97.0 3.736 108.0 3.644 109.0 1.463 228.0 1.477 268.0 1.593 286.0 100.0 287.0 23.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425051 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00896-1267 Taurodeoxycholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425051 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425051 SCANS=23 55.444 6.848 55.95 6.351 57.594 7.846 67.206 7.345 67.585 10.335 73.277 5.85 74.036 6.351 77.071 5.85 82.004 7.345 84.533 100.0 86.431 17.806 91.11 6.351 91.237 6.351 97.055 8.84 104.644 6.351 106.162 6.848 111.601 5.85 128.298 6.848 135.128 5.353 150.181 6.351 152.711 5.353 155.494 9.838 164.475 6.351 173.331 5.353 174.09 5.353 174.343 5.353 176.114 5.85 179.782 5.85 185.602 7.345 188.132 5.85 193.066 9.337 196.734 8.343 202.68 8.84 208.247 5.85 208.626 5.85 209.638 5.85 219.507 5.353 226.592 5.353 232.158 7.345 241.774 5.85 248.48 6.351 256.83 6.848 261.512 7.846 268.091 7.345 270.875 5.353 271.128 5.353 285.173 5.85 291.373 5.85 296.814 6.351 308.835 5.353 315.162 5.353 332.625 5.85 337.94 5.85 342.116 5.85 348.57 5.353 350.088 6.351 357.934 5.353 359.453 5.85 361.857 5.85 367.932 6.848 373.5 9.337 378.056 7.345 379.448 5.85 379.701 8.343 386.029 9.838 391.471 5.85 396.28 8.343 397.166 9.838 397.799 5.353 400.33 5.353 409.316 12.327 420.833 9.337 422.352 5.353 425.643 5.85 435.768 5.353 441.97 31.257 444.248 6.848 444.375 6.848 444.501 5.353 456.272 5.85 459.057 6.351 468.044 6.351 470.702 6.848 473.486 6.848 476.524 5.353 481.334 5.353 482.726 10.832 487.663 7.846 491.46 5.353 492.726 8.84 497.789 9.838 505.004 5.353 514.751 6.351 516.143 6.351 516.27 6.351 516.396 6.351 526.776 5.85 535.89 5.353 539.054 5.85 550.447 5.85 550.574 7.846 550.7 7.846 560.068 5.353 561.966 5.353 567.663 5.353 574.498 7.846 END IONS BEGIN IONS TITLE=CCMSLIB00000425053 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00118-170 Homovanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)=O)=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425053 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425053 SCANS=25 41.652 10.76 45.578 8.312 51.546 9.665 65.439 22.165 77.363 35.309 79.288 7.281 93.32 100.0 94.583 8.441 105.24 5.477 108.188 13.338 120.969 51.546 121.639 69.072 136.38 6.379 137.3 16.302 181.201 8.634 END IONS BEGIN IONS TITLE=CCMSLIB00000425054 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00238-402 Sepiapterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 INCHIAUX=VPVOXUSPXFPWBN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425054 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425054 SCANS=26 72.367 35.899 93.129 34.967 96.59 33.668 104.129 41.101 109.814 42.401 110.803 17.501 123.41 33.11 124.398 100.0 157.523 20.474 166.299 51.134 END IONS BEGIN IONS TITLE=CCMSLIB00000425056 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00857-1207 Pimelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425056 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425056 SCANS=28 41.351 58.261 53.292 19.348 54.251 52.174 59.235 12.88 67.215 10.489 69.149 58.261 93.099 16.739 95.05 100.0 97.055 44.565 115.126 9.348 141.044 7.935 156.912 9.728 157.809 22.391 158.91 54.13 END IONS BEGIN IONS TITLE=CCMSLIB00000425057 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00755-1085 Hydroxyphenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425057 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425057 SCANS=29 51.007 70.558 54.287 44.005 54.791 57.859 56.431 78.832 56.81 50.739 57.693 66.324 66.775 45.541 68.794 15.331 70.181 100.0 71.821 28.225 72.704 45.736 77.245 35.731 81.787 51.893 92.257 47.467 95.411 34.768 97.43 52.661 97.556 90.186 98.691 62.284 101.593 17.062 113.956 41.116 128.59 58.627 167.449 45.159 168.459 24.568 168.585 54.01 END IONS BEGIN IONS TITLE=CCMSLIB00000425058 PEPMASS=190.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00679-943 Homocitrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=O)C(O)=O INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425058 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425058 SCANS=30 56.194 17.094 67.187 5.876 82.129 14.316 84.144 100.0 98.095 6.944 100.086 16.453 110.041 4.968 127.03 23.291 END IONS BEGIN IONS TITLE=CCMSLIB00000425059 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02108-2008 Methylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=IDIDJDIHTAOVLG-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425059 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425059 SCANS=31 61.0 13.76 70.0 9.916 71.0 6.732 73.0 95.932 74.0 18.066 75.0 60.198 77.0 100.0 90.0 29.749 119.0 14.627 END IONS BEGIN IONS TITLE=CCMSLIB00000425060 PEPMASS=634.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00825-1174 3'-Sialyllactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=OIZGSVFYNBZVIK-FHHHURIISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425060 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425060 SCANS=32 163.0 50.33 167.0 7.455 274.0 100.0 275.0 6.121 292.0 38.015 END IONS BEGIN IONS TITLE=CCMSLIB00000425061 PEPMASS=173.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00721-1016 Glycylproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)N1CCCC1C(O)=O INCHI=InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) INCHIAUX=KZNQNBZMBZJQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425061 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425061 SCANS=33 69.187 11.795 70.191 91.237 70.567 100.0 76.966 26.913 END IONS BEGIN IONS TITLE=CCMSLIB00000425062 PEPMASS=213.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00913-1301 Vanillactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)C(O)=O)=CC=C1O INCHI=InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) INCHIAUX=SVYIZYRTOYHQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425062 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425062 SCANS=34 65.0 30.772 77.0 38.973 79.0 90.335 91.0 29.667 93.0 100.0 107.0 57.036 121.0 25.917 125.0 28.279 135.0 29.192 149.0 25.94 END IONS BEGIN IONS TITLE=CCMSLIB00000425063 PEPMASS=111.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02434-2108 Hydroquinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(O)C=C1 INCHI=InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425063 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425063 SCANS=35 38.0 26.596 39.0 35.653 40.0 28.986 41.0 42.898 42.0 31.087 43.0 20.363 54.0 40.184 55.0 29.908 64.0 100.0 65.0 26.65 69.0 23.195 70.0 36.284 110.0 19.052 END IONS BEGIN IONS TITLE=CCMSLIB00000425064 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00958-1362 trans-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C/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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425064 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425064 SCANS=36 41.339 100.0 67.124 2.831 83.326 2.899 84.2 5.503 85.05 60.87 128.083 3.057 128.949 8.062 171.862 4.121 172.885 10.054 END IONS BEGIN IONS TITLE=CCMSLIB00000425066 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00899-1274 Androstanedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425066 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425066 SCANS=38 81.132 2.376 97.089 2.083 161.048 2.558 171.05 1.773 175.064 3.801 189.01 1.654 196.998 1.462 213.037 4.751 243.072 1.316 253.1 10.234 271.156 27.193 289.19 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425067 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00733-1037 Hyodeoxycholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-CDONHWFASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425067 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425067 SCANS=39 78.0 2.185 96.0 1.501 152.0 10.155 153.0 1.995 254.0 1.6 373.0 1.744 378.0 1.653 389.0 2.643 390.0 25.918 391.0 100.0 392.0 11.377 END IONS BEGIN IONS TITLE=CCMSLIB00000425068 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01218-1471 Coumarin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1OC2=CC=CC=C2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425068 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425068 SCANS=40 39.0 10.563 41.0 8.078 51.0 11.232 63.0 5.146 65.0 100.0 75.0 9.242 77.0 22.348 91.0 47.341 END IONS BEGIN IONS TITLE=CCMSLIB00000425069 PEPMASS=303.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02899-2155 Ellagic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425069 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425069 SCANS=41 150.0 4.015 260.0 1.358 261.0 6.648 262.0 3.668 273.0 1.738 284.0 2.386 302.0 100.0 303.0 70.437 END IONS BEGIN IONS TITLE=CCMSLIB00000425070 PEPMASS=78.0377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02991-2178 Cysteamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS INCHI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 INCHIAUX=UFULAYFCSOUIOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425070 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425070 SCANS=42 18.0 32.46 19.0 14.789 27.0 100.0 28.0 23.725 35.0 54.918 45.0 22.948 59.0 16.902 60.0 23.866 61.0 71.955 77.0 15.407 78.0 34.88 END IONS BEGIN IONS TITLE=CCMSLIB00000425071 PEPMASS=103.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02322-2056 Cadaverine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCCN INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425071 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425071 SCANS=43 41.0 100.0 69.0 35.729 86.0 43.85 END IONS BEGIN IONS TITLE=CCMSLIB00000425072 PEPMASS=749.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01916-1833 Azythromycin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,35+,36-,37-,38+/m0/s1 INCHIAUX=MQTOSJVFKKJCRP-HHZDEWPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425072 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425072 SCANS=44 57.662 13.085 71.723 8.233 72.718 21.06 82.3 20.074 83.171 84.871 83.544 49.019 85.66 29.12 86.904 22.459 88.397 17.937 96.859 29.12 98.228 26.323 98.726 40.796 100.095 6.177 101.588 7.904 112.415 17.689 113.162 63.324 114.282 39.233 115.402 79.359 116.148 100.0 116.646 31.175 126.478 25.419 127.473 49.348 127.598 56.418 156.222 6.26 157.342 41.947 158.213 88.404 158.587 17.196 185.097 14.647 185.968 24.186 296.381 6.424 433.335 15.47 433.709 12.838 573.049 14.482 573.672 9.96 574.917 7.822 590.11 11.44 591.106 14.236 591.728 22.541 END IONS BEGIN IONS TITLE=CCMSLIB00000425073 PEPMASS=159.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11624-2490 Decyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCO INCHI=InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 INCHIAUX=MWKFXSUHUHTGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425073 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425073 SCANS=45 117.4 36.715 118.29 100.0 118.55 39.856 158.64 41.797 END IONS BEGIN IONS TITLE=CCMSLIB00000425074 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01310-1510 D-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)C(O)=O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425074 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425074 SCANS=46 44.0 100.0 45.0 9.552 58.0 10.426 72.0 12.273 90.0 45.594 END IONS BEGIN IONS TITLE=CCMSLIB00000425075 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03219-2213 Sedoheptulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)C(O)C(=O)CO INCHI=InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 INCHIAUX=HSNZZMHEPUFJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425075 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425075 SCANS=47 76.0 100.0 77.0 65.846 84.0 34.68 85.0 31.059 98.0 39.936 110.0 33.106 END IONS BEGIN IONS TITLE=CCMSLIB00000425076 PEPMASS=81.9725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01033-1394 Hydrogen sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OS([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425076 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425076 SCANS=48 41.0 77.626 42.0 61.127 66.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425077 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00402-609 2-Isopropylmalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@](O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 INCHIAUX=BITYXLXUCSKTJS-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425077 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425077 SCANS=49 85.339 14.535 113.227 10.174 115.207 27.616 129.19 3.743 131.195 2.689 157.139 5.487 175.124 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425078 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00863-1217 Isopropyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)O INCHI=InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 INCHIAUX=KFZMGEQAYNKOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425078 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425078 SCANS=50 33.0 18.404 42.0 22.353 43.0 22.897 60.0 100.0 61.0 38.258 END IONS BEGIN IONS TITLE=CCMSLIB00000425079 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04472-2393 Eucalyptol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC12CCC(CC1)C(C)(C)O2 INCHI=InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 INCHIAUX=WEEGYLXZBRQIMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425079 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425079 SCANS=51 41.0 74.282 43.0 14.757 45.0 13.703 47.0 17.144 53.0 28.685 55.0 26.503 63.0 33.385 67.0 28.193 77.0 27.568 79.0 65.051 80.0 11.475 81.0 100.0 95.0 12.608 END IONS BEGIN IONS TITLE=CCMSLIB00000425080 PEPMASS=81.0453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03361-2267 Pyrimidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1=CN=CN=C1 INCHI=InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H INCHIAUX=CZPWVGJYEJSRLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425080 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425080 SCANS=52 28.12 100.0 54.01 10.509 80.05 3.67 80.62 10.002 END IONS BEGIN IONS TITLE=CCMSLIB00000425081 PEPMASS=307.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02925-2167 8,11,14-Eicosatrienoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425081 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425081 SCANS=53 54.0 41.022 56.0 33.877 66.0 59.112 67.0 39.675 68.0 57.075 69.0 30.584 71.0 51.462 78.0 55.735 79.0 28.661 80.0 43.957 81.0 59.184 82.0 48.096 83.0 32.536 90.0 41.172 92.0 35.097 93.0 68.185 94.0 72.831 95.0 100.0 104.0 33.524 105.0 65.336 106.0 27.88 107.0 33.084 108.0 76.55 109.0 44.669 118.0 36.382 120.0 33.381 122.0 32.662 135.0 42.455 137.0 30.52 144.0 36.452 148.0 31.237 162.0 67.666 164.0 30.581 165.0 77.84 174.0 31.654 256.0 28.816 307.0 48.015 END IONS BEGIN IONS TITLE=CCMSLIB00000425082 PEPMASS=142.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60152-372 O-Phosphoethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCOP(O)(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425082 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425082 SCANS=54 42.665 5.922 44.628 100.0 63.366 4.967 81.259 25.655 99.188 3.739 142.179 3.248 END IONS BEGIN IONS TITLE=CCMSLIB00000425083 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01389-1547 Melatonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425083 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425083 SCANS=55 158.0 2.256 173.0 100.0 174.0 49.445 215.0 10.011 216.0 3.991 232.0 21.721 233.0 6.806 END IONS BEGIN IONS TITLE=CCMSLIB00000425084 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00730-1026 Isobutyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9) INCHIAUX=DCICDMMXFIELDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425084 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425084 SCANS=56 43.639 32.599 71.384 100.0 76.325 71.806 146.126 9.912 END IONS BEGIN IONS TITLE=CCMSLIB00000425086 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB61185-838 2-Pentendioate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC=CC(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425086 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425086 SCANS=58 41.301 100.0 67.101 5.347 85.005 51.445 128.281 3.035 129.1 5.997 END IONS BEGIN IONS TITLE=CCMSLIB00000425087 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00954-1350 trans-Ferulic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(\C=C\C(O)=O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425087 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425087 SCANS=59 62.0 23.692 64.0 24.141 76.0 26.921 77.0 45.377 78.0 23.31 88.0 100.0 89.0 45.489 END IONS BEGIN IONS TITLE=CCMSLIB00000425089 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02780-2129 Catechin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425089 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425089 SCANS=61 107.0 3.782 108.0 50.632 109.0 100.0 120.0 3.845 121.0 3.96 122.0 27.075 123.0 29.424 124.0 42.25 125.0 4.714 136.0 2.997 137.0 3.52 150.0 2.65 151.0 3.247 164.0 2.2 166.0 2.618 202.0 2.125 END IONS BEGIN IONS TITLE=CCMSLIB00000425091 PEPMASS=287.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00343-552 2-Hydroxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 INCHIAUX=SWINWPBPEKHUOD-JPVZDGGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425091 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425091 SCANS=63 187.503 37.342 189.244 50.0 254.827 31.013 260.246 76.582 301.569 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425092 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01894-1809 Aspartame [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425092 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425092 SCANS=64 70.342 10.728 76.795 17.113 85.854 16.281 87.716 33.325 92.928 13.616 93.797 13.393 103.104 24.775 103.725 22.055 119.486 55.699 119.983 100.0 120.603 78.182 128.174 12.839 129.787 10.84 147.659 11.673 182.412 11.95 END IONS BEGIN IONS TITLE=CCMSLIB00000425093 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01833-1689 Aminopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1 INCHI=InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27) INCHIAUX=TVZGACDUOSZQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425093 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425093 SCANS=65 119.0 49.576 120.0 45.417 121.0 7.762 132.0 7.922 133.0 5.48 147.0 2.928 148.0 3.126 174.0 100.0 175.0 80.197 176.0 21.763 293.0 2.61 END IONS BEGIN IONS TITLE=CCMSLIB00000425094 PEPMASS=428.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00848-1196 Stearoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3 INCHIAUX=FNPHNLNTJNMAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425094 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425094 SCANS=66 85.0 10.229 427.0 100.0 428.0 60.774 429.0 9.17 END IONS BEGIN IONS TITLE=CCMSLIB00000425097 PEPMASS=74.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01888-1791 N,N-Dimethylformamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C=O INCHI=InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 INCHIAUX=ZMXDDKWLCZADIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425097 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425097 SCANS=69 15.49 8.516 15.5 24.486 30.25 55.686 31.46 9.684 42.1 100.0 58.02 16.865 73.41 9.419 74.05 18.225 END IONS BEGIN IONS TITLE=CCMSLIB00000425098 PEPMASS=746.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00221-363 NADPH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m0/s1 INCHIAUX=ACFIXJIJDZMPPO-NCHANQSKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425098 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425098 SCANS=70 54.481 10.856 55.586 10.856 60.372 11.773 62.949 15.448 73.994 10.856 74.853 11.773 91.298 12.694 98.294 10.856 118.299 16.369 125.173 10.856 126.891 14.532 127.014 14.532 135.605 15.448 139.656 10.856 150.334 10.856 153.403 13.611 157.453 12.694 165.554 17.286 166.905 15.448 171.201 11.773 171.569 15.448 175.62 12.694 177.952 11.773 182.494 10.856 182.739 18.207 188.999 13.611 193.173 12.694 197.346 10.856 209.745 10.856 214.164 15.448 218.46 11.773 221.652 12.694 224.966 10.856 236.383 17.286 242.153 15.448 244.362 11.773 251.114 14.532 252.342 15.448 253.201 16.369 258.48 14.532 259.339 10.856 260.199 10.856 265.6 10.856 267.074 13.611 269.283 15.448 276.281 34.75 277.632 14.532 279.719 48.534 280.946 11.773 282.174 11.773 284.507 11.773 287.33 14.532 295.924 16.369 304.641 14.532 309.061 14.532 313.112 12.694 313.972 12.694 317.532 13.611 321.829 12.694 330.546 15.448 337.79 10.856 340.491 12.694 353.137 15.448 360.258 11.773 361.854 15.448 366.52 10.856 370.572 10.856 375.238 12.694 403.969 11.773 407.775 36.587 408.758 22.803 410.722 16.369 419.44 11.773 425.211 11.773 428.281 12.694 428.895 11.773 433.438 12.694 435.28 100.0 437.367 10.856 437.613 12.694 445.962 12.694 454.803 16.369 455.663 10.856 459.592 11.773 462.416 11.773 464.258 11.773 477.151 17.286 481.326 12.694 497.781 12.694 507.85 16.369 509.446 14.532 519.516 13.611 526.269 10.856 526.638 12.694 527.006 12.694 530.322 15.448 530.567 11.773 532.532 14.532 534.865 14.532 541.251 11.773 544.321 10.856 545.549 17.286 548.618 15.448 548.741 15.448 563.354 37.508 570.354 13.611 571.091 14.532 581.897 11.773 587.914 20.965 592.458 13.611 592.581 15.448 596.878 12.694 601.668 13.611 608.422 10.856 610.878 10.856 614.439 10.856 614.685 14.532 629.175 10.856 640.964 15.448 641.455 15.448 659.875 11.773 672.524 14.532 677.313 11.773 677.681 11.773 681.488 10.856 683.944 11.773 685.418 13.611 686.646 19.128 694.26 13.611 694.505 13.611 699.049 10.856 712.68 15.448 720.171 10.856 720.662 10.856 725.451 12.694 725.574 15.448 729.995 10.856 730.24 10.856 730.363 10.856 734.538 13.611 738.836 15.448 743.134 11.773 751.976 16.369 756.274 16.369 756.519 18.207 763.151 13.611 768.554 31.991 777.518 11.773 784.64 11.773 788.447 11.773 792.499 15.448 796.429 12.694 796.552 15.448 803.797 10.856 807.112 29.237 819.146 12.694 823.076 14.532 828.11 11.773 829.338 10.856 836.337 10.856 836.583 10.856 836.829 10.856 849.968 12.694 END IONS BEGIN IONS TITLE=CCMSLIB00000425099 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00808-1157 N-Butyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425099 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425099 SCANS=71 41.676 53.309 43.655 100.0 71.369 15.533 73.387 4.067 76.333 7.904 86.349 2.597 END IONS BEGIN IONS TITLE=CCMSLIB00000425100 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00072-119 cis-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C\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-IWQZZHSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425100 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425100 SCANS=72 41.339 100.0 67.124 2.831 83.326 2.899 84.2 5.503 85.05 60.87 128.083 3.057 128.949 8.062 171.862 4.121 172.885 10.054 END IONS BEGIN IONS TITLE=CCMSLIB00000425103 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03231-2217 Vaccenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCCCC(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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHIAUX=UWHZIFQPPBDJPM-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425103 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425103 SCANS=75 40.0 15.909 41.0 27.395 42.0 29.558 43.0 48.062 54.0 59.574 55.0 100.0 56.0 74.876 57.0 22.107 66.0 25.082 67.0 14.913 68.0 41.824 69.0 69.964 71.0 27.021 78.0 19.147 79.0 23.469 80.0 19.252 81.0 30.61 82.0 26.865 83.0 18.22 90.0 22.61 91.0 16.315 92.0 27.233 93.0 16.262 94.0 18.122 95.0 26.397 96.0 14.762 97.0 14.55 128.0 17.2 END IONS BEGIN IONS TITLE=CCMSLIB00000425104 PEPMASS=174.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00250-429 Pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]P([O-])(=O)OP([O-])([O-])=O INCHI=InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 INCHIAUX=XPPKVPWEQAFLFU-UHFFFAOYSA-J PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425104 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425104 SCANS=76 63.0 7.108 80.0 9.668 81.0 100.0 85.0 4.039 98.0 8.375 99.0 29.048 135.0 2.72 END IONS BEGIN IONS TITLE=CCMSLIB00000425105 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00272-475 Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425105 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425105 SCANS=77 70.378 4.825 88.297 100.0 185.999 9.156 END IONS BEGIN IONS TITLE=CCMSLIB00000425107 PEPMASS=76.0399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00123-180 Glycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)=O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425107 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425107 SCANS=79 30.445 100.0 48.258 11.615 76.054 90.265 END IONS BEGIN IONS TITLE=CCMSLIB00000425108 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00900-1279 Ergocalciferol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C INCHI=InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425108 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425108 SCANS=80 54.0 47.675 55.0 23.826 56.0 19.078 57.0 54.908 66.0 41.184 68.0 90.464 69.0 47.263 70.0 17.475 78.0 31.09 79.0 29.041 80.0 100.0 81.0 25.863 82.0 41.696 90.0 60.997 91.0 30.757 92.0 57.49 93.0 34.715 94.0 51.109 95.0 27.742 104.0 66.842 105.0 36.745 106.0 79.787 107.0 40.728 108.0 39.521 109.0 16.248 116.0 32.309 118.0 61.058 119.0 27.531 120.0 40.228 130.0 31.053 131.0 18.275 132.0 29.362 133.0 15.8 142.0 24.714 144.0 51.572 145.0 16.967 146.0 19.391 147.0 23.948 148.0 17.095 156.0 21.205 158.0 28.316 159.0 34.487 170.0 15.398 END IONS BEGIN IONS TITLE=CCMSLIB00000425109 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01537-1632 6-Hydroxydopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=C(O)C=C(O)C(O)=C1 INCHI=InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2 INCHIAUX=DIVDFFZHCJEHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425109 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425109 SCANS=81 79.02 2.0597858904 83.1 4.3816264061 107.1 20.790610098 125.16 2.2867320323 135.18 26.1652487322 153.12 100.0 153.54 6.0368522532 170.1 5.8180325778 END IONS BEGIN IONS TITLE=CCMSLIB00000425110 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00892-1254 Valeric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)=O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425110 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425110 SCANS=82 41.0 86.562 42.0 34.563 43.0 100.0 44.0 40.149 45.0 39.735 57.0 40.289 71.0 36.821 END IONS BEGIN IONS TITLE=CCMSLIB00000425111 PEPMASS=492.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01532-1630 Deoxyadenosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 INCHI=InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=SUYVUBYJARFZHO-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425111 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425111 SCANS=83 80.0 29.52 81.0 15.47 135.0 100.0 136.0 49.271 END IONS BEGIN IONS TITLE=CCMSLIB00000425112 PEPMASS=259.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00884-1249 Ribothymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425112 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425112 SCANS=84 41.393 6.981 43.344 10.673 45.319 8.772 54.304 14.912 55.366 14.474 56.381 13.596 57.287 21.784 61.213 7.018 69.16 12.427 71.12 9.503 73.118 11.257 82.065 19.737 84.149 35.38 85.32 6.433 109.788 75.439 126.98 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425113 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00446-651 N-Alpha-acetyllysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CCCCN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425113 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425113 SCANS=85 43.0 6.636 56.0 4.168 67.0 3.706 84.0 100.0 101.0 1.695 129.0 21.818 130.0 3.203 147.0 2.849 189.0 3.462 END IONS BEGIN IONS TITLE=CCMSLIB00000425114 PEPMASS=302.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00781-1110 N-Acetylgalactosamine 4-sulphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O INCHI=InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 INCHIAUX=WHCJUIFHMJFEFZ-UIAUGNHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425114 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425114 SCANS=86 126.0 19.602 127.0 3.019 138.0 3.149 144.0 2.723 186.0 10.319 203.0 2.911 204.0 83.943 205.0 3.054 221.0 8.989 222.0 100.0 223.0 7.27 284.0 6.597 302.0 12.382 END IONS BEGIN IONS TITLE=CCMSLIB00000425115 PEPMASS=455.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01850-1711 Verapamil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425115 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425115 SCANS=87 111.55 22.426 178.343 100.0 179.506 21.324 189.906 20.221 346.22 24.632 356.639 23.529 451.336 47.059 470.552 23.897 490.151 41.544 490.94 31.985 491.963 44.485 END IONS BEGIN IONS TITLE=CCMSLIB00000425117 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02040-1963 4-Methoxycinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425117 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425117 SCANS=89 77.0 52.232 79.0 63.115 90.0 47.584 103.0 45.19 105.0 13.065 118.0 68.837 132.0 11.824 133.0 100.0 161.0 17.484 END IONS BEGIN IONS TITLE=CCMSLIB00000425118 PEPMASS=444.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01201-1460 Guanosine diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425118 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425118 SCANS=90 97.0 1.321 152.0 100.0 248.0 1.843 443.0 1.717 444.0 72.976 END IONS BEGIN IONS TITLE=CCMSLIB00000425119 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01173-1448 5'-Methylthioadenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425119 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425119 SCANS=91 136.0 100.0 145.0 1.543 163.0 5.106 298.0 50.081 END IONS BEGIN IONS TITLE=CCMSLIB00000425120 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01830-1684 Progesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425120 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425120 SCANS=92 97.257 18.039 109.211 9.902 123.219 1.011 215.141 1.244 255.216 1.183 279.229 1.716 297.246 4.902 315.265 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425121 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00077-126 Dehydroepiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-INNQQZFDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425121 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425121 SCANS=93 133.057 2.62 145.034 2.957 147.041 2.433 157.027 4.266 159.018 3.855 171.035 7.784 175.033 2.433 197.037 9.731 210.991 3.219 213.045 19.311 225.04 10.03 231.053 12.275 253.123 100.0 254.388 2.807 271.164 85.03 289.166 33.383 END IONS BEGIN IONS TITLE=CCMSLIB00000425122 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00157-243 Hypoxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=NC=NC2=C1NC=N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425122 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425122 SCANS=94 55.211 68.148 67.144 23.889 82.114 95.556 92.05 30.556 93.993 48.148 109.933 100.0 118.988 91.111 136.842 68.148 END IONS BEGIN IONS TITLE=CCMSLIB00000425123 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00133-204 Guanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425123 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425123 SCANS=95 109.969 2.234 134.931 9.941 151.946 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425124 PEPMASS=425.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02348-2071 Octacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) INCHIAUX=UTOPWMOLSKOLTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425124 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425124 SCANS=96 146.0 100.0 147.0 70.367 219.0 47.657 279.0 46.683 396.0 44.165 425.0 72.065 426.0 75.359 END IONS BEGIN IONS TITLE=CCMSLIB00000425125 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB61185-839 2-Pentendioate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC=CC(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425125 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425125 SCANS=97 41.286 100.0 67.109 24.096 83.28 5.572 84.217 15.361 85.083 67.47 127.992 10.843 128.999 19.729 END IONS BEGIN IONS TITLE=CCMSLIB00000425126 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06050-2467 o-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=CC=C1O)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) INCHIAUX=WRFPVMFCRNYQNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425126 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425126 SCANS=98 91.02 33.5773371654 119.1 100.0 123.06 19.252531529 136.14 94.4652966044 147.06 20.0661373735 164.1 10.5670829845 165.12 21.1925476814 182.1 64.8268611897 END IONS BEGIN IONS TITLE=CCMSLIB00000425127 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00467-679 Nutriacholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 INCHIAUX=DXOCDBGWDZAYRQ-QPVZPPSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425127 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425127 SCANS=99 67.147 20.647 67.638 18.705 68.742 15.643 69.724 19.704 77.456 15.703 79.297 37.13 81.261 100.0 81.506 31.949 83.224 17.822 85.065 15.349 90.834 31.36 91.938 15.173 93.165 10.699 95.252 26.297 104.825 41.779 105.684 24.825 106.912 47.609 107.525 12.877 109.489 38.779 115.749 13.112 117.221 22.59 118.203 42.722 119.063 52.141 121.149 11.817 121.64 12.994 127.9 12.229 129.004 26.239 131.459 13.877 132.441 49.08 133.3 26.297 134.528 14.643 141.892 14.113 143.12 21.765 144.225 10.817 145.207 73.273 145.698 19.352 146.679 19.704 149.134 24.414 154.535 12.406 156.499 32.361 156.867 45.843 158.218 46.783 158.586 32.42 159.568 14.466 160.55 16.644 165.214 15.055 166.687 17.409 168.283 14.643 171.229 15.173 173.07 11.288 174.421 30.537 180.804 20.176 182.645 13.407 184.364 13.466 184.609 12.583 187.187 44.605 188.66 12.818 195.657 50.727 198.726 28.3 201.55 17.998 209.284 14.466 211.248 16.115 235.187 16.291 237.397 10.699 253.971 11.111 256.672 11.405 317.573 13.466 END IONS BEGIN IONS TITLE=CCMSLIB00000425128 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00763-1097 5-Hydroxyindoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CNC2=CC=C(O)C=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425128 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425128 SCANS=100 65.172 27.876 77.18 12.002 78.343 4.369 89.109 3.706 91.061 100.0 101.109 12.389 104.123 5.642 116.919 40.265 118.129 26.549 119.129 12.445 127.983 8.241 132.964 5.531 145.808 41.593 END IONS BEGIN IONS TITLE=CCMSLIB00000425129 PEPMASS=157.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01544-1641 m-Chlorobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(Cl)=CC=C1 INCHI=InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) INCHIAUX=LULAYUGMBFYYEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425129 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425129 SCANS=101 60.0 6.835 61.0 4.792 63.0 19.916 64.0 5.926 78.0 100.0 79.0 15.325 END IONS BEGIN IONS TITLE=CCMSLIB00000425130 PEPMASS=101.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00753-1078 3-Hexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)CC INCHI=InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 INCHIAUX=PFCHFHIRKBAQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425130 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425130 SCANS=102 55.02 13.586213378 58.44 5.3341844757 59.04 100.0 60.06 19.3307206725 83.04 41.7069394046 101.04 54.3539747691 END IONS BEGIN IONS TITLE=CCMSLIB00000425131 PEPMASS=132.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11634-2495 Norspermidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCNCCCN INCHI=InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 INCHIAUX=OTBHHUPVCYLGQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425131 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425131 SCANS=103 44.17 42.764 58.04 100.0 70.01 18.505 131.47 84.037 131.5 68.495 END IONS BEGIN IONS TITLE=CCMSLIB00000425132 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00857-1206 Pimelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425132 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425132 SCANS=104 41.289 2.899 54.15 4.669 69.104 15.06 95.026 100.0 97.024 63.855 114.963 10.392 140.835 6.476 158.55 7.492 END IONS BEGIN IONS TITLE=CCMSLIB00000425133 PEPMASS=285.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00672-928 Hexadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425133 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425133 SCANS=105 57.441 5.804 221.199 4.554 223.198 97.619 241.224 1.935 267.218 100.0 285.219 11.429 END IONS BEGIN IONS TITLE=CCMSLIB00000425134 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00374-590 17-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425134 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425134 SCANS=106 43.305 20.437 55.217 5.506 67.153 6.895 69.151 6.399 79.104 22.817 81.103 25.595 83.046 8.135 91.087 10.169 93.086 10.615 95.092 10.863 97.067 100.0 105.053 12.252 107.068 7.44 109.043 96.032 119.028 8.581 120.98 5.258 123.025 12.302 130.989 5.952 133.026 4.762 143.223 4.067 144.995 8.929 147.057 5.704 156.918 3.919 159.065 4.415 END IONS BEGIN IONS TITLE=CCMSLIB00000425135 PEPMASS=489.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01413-1565 Citicoline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425135 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425135 SCANS=107 184.0 2.638 185.0 1.498 264.0 3.54 265.0 2.34 360.0 2.523 361.0 5.96 378.0 2.751 379.0 6.744 489.0 2.874 490.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425136 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00557-781 L-Alloisoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H](C)[C@H](N)C(O)=O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425136 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425136 SCANS=108 41.353 100.0 44.218 62.667 45.42 16.417 56.015 53.667 57.358 43.0 58.427 10.667 69.108 34.0 86.081 42.0 132.155 9.583 END IONS BEGIN IONS TITLE=CCMSLIB00000425138 PEPMASS=316.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00651-889 Decanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 INCHIAUX=LZOSYCMHQXPBFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425138 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425138 SCANS=110 43.634 6.063 57.514 36.194 58.753 2.659 60.468 100.0 67.405 4.314 69.424 2.589 71.404 34.701 81.343 18.004 89.311 2.892 95.307 15.485 103.246 2.099 129.194 2.799 144.187 24.254 155.219 11.194 173.197 2.029 END IONS BEGIN IONS TITLE=CCMSLIB00000425140 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00453-664 Delta-Hexanolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CCCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=RZTOWFMDBDPERY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425140 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425140 SCANS=112 55.498 71.574 56.118 85.106 57.235 100.0 57.608 44.178 58.725 31.334 63.441 62.673 68.406 48.289 70.268 56.506 70.516 23.627 72.378 68.835 73.247 16.093 73.619 63.183 74.612 71.232 80.446 36.644 84.17 41.265 86.652 38.868 112.719 38.699 114.457 64.382 114.829 38.868 115.946 33.216 END IONS BEGIN IONS TITLE=CCMSLIB00000425141 PEPMASS=305.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01067-1414 N-Acetylaspartylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425141 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425141 SCANS=113 70.0 46.52 84.0 100.0 88.0 95.998 102.0 14.721 130.0 12.144 END IONS BEGIN IONS TITLE=CCMSLIB00000425142 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00181-288 L-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(O)=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425142 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425142 SCANS=114 65.163 74.242 77.108 84.848 79.114 67.172 81.043 15.404 89.076 26.768 91.075 14.899 93.05 43.939 106.736 100.0 109.047 6.534 122.984 12.879 134.36 12.374 135.352 5.777 151.944 6.345 END IONS BEGIN IONS TITLE=CCMSLIB00000425143 PEPMASS=115.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00076-125 Dihydrouracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCNC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425143 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425143 SCANS=115 42.331 8.92 44.236 92.233 55.166 100.0 56.4 7.403 61.163 5.886 70.141 6.675 72.241 11.165 73.186 17.233 112.873 6.735 113.662 12.075 114.887 56.553 END IONS BEGIN IONS TITLE=CCMSLIB00000425144 PEPMASS=477.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04999-2432 Loperamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425144 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425144 SCANS=116 71.0 5.969 72.0 12.866 209.0 8.952 210.0 56.104 211.0 17.917 238.0 2.806 239.0 2.057 265.0 10.675 266.0 100.0 267.0 28.894 END IONS BEGIN IONS TITLE=CCMSLIB00000425147 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02780-2128 Catechin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425147 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425147 SCANS=119 108.0 4.133 109.0 1.874 124.0 3.887 125.0 3.063 136.0 2.987 137.0 2.015 150.0 2.526 164.0 2.373 165.0 1.958 166.0 2.198 178.0 3.785 179.0 2.876 202.0 6.058 203.0 3.815 204.0 8.45 205.0 3.968 244.0 15.63 245.0 9.85 246.0 3.507 288.0 24.369 289.0 100.0 290.0 8.621 END IONS BEGIN IONS TITLE=CCMSLIB00000425148 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01336-1520 3,4-Dihydroxybenzeneacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425148 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425148 SCANS=120 67.0 2.774 77.0 24.288 105.0 6.043 122.0 6.22 123.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425149 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03418-2300 D-Tagatose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425149 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425149 SCANS=121 42.3 41.878 42.5 47.873 55.38 70.287 58.12 49.488 66.93 100.0 68.3 41.721 68.5 30.283 80.81 58.137 95.64 37.037 98.33 64.924 98.96 88.607 END IONS BEGIN IONS TITLE=CCMSLIB00000425150 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05807-2454 Gallic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425150 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425150 SCANS=122 81.0 4.793 107.0 6.918 109.0 32.875 125.0 11.56 127.0 77.802 153.0 100.0 171.0 54.269 END IONS BEGIN IONS TITLE=CCMSLIB00000425151 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01078-1418 Mannose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425151 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425151 SCANS=123 85.0 6.373 98.0 4.102 99.0 40.794 109.0 34.893 127.0 17.639 145.0 20.452 207.0 2.603 225.0 15.381 242.0 18.15 243.0 100.0 261.0 14.821 END IONS BEGIN IONS TITLE=CCMSLIB00000425152 PEPMASS=150.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00696-970 L-Methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425152 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425152 SCANS=124 56.211 95.049 61.135 100.0 74.099 20.792 84.012 4.517 87.033 9.777 101.981 4.641 103.995 5.322 END IONS BEGIN IONS TITLE=CCMSLIB00000425153 PEPMASS=649.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00610-829 CE(18:2(9Z,12Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1 INCHI=InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 INCHIAUX=NAACPBBQTFFYQB-LJAITQKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425153 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425153 SCANS=125 605.0 14.804 649.0 100.0 650.0 37.953 END IONS BEGIN IONS TITLE=CCMSLIB00000425154 PEPMASS=124.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01488-1604 Nicotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425154 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425154 SCANS=126 78.103 6.275 80.11 9.02 106.024 3.235 123.935 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425155 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00875-1236 Trigonelline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425155 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425155 SCANS=127 92.462 21.189 92.587 20.525 137.396 45.558 138.145 100.0 138.519 76.184 END IONS BEGIN IONS TITLE=CCMSLIB00000425156 PEPMASS=112.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04230-2378 Pyrrole-2-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425156 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425156 SCANS=128 39.22 100.0 41.19 21.789 65.77 18.271 66.51 12.334 END IONS BEGIN IONS TITLE=CCMSLIB00000425157 PEPMASS=325.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00288-487 Uridine 5'-monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425157 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425157 SCANS=129 106.0 1.89 110.0 2.485 112.0 12.906 113.0 100.0 114.0 1.725 115.0 7.702 124.0 1.994 138.0 3.446 148.0 2.614 155.0 2.831 166.0 5.703 167.0 5.627 209.0 1.707 219.0 5.684 220.0 12.444 227.0 5.382 END IONS BEGIN IONS TITLE=CCMSLIB00000425158 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03911-2351 3-Aminoisobutanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425158 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425158 SCANS=130 71.0 7.164 73.0 43.818 85.0 17.172 86.0 35.208 100.0 7.041 101.0 10.156 102.0 23.199 103.0 42.662 104.0 100.0 105.0 14.3 END IONS BEGIN IONS TITLE=CCMSLIB00000425159 PEPMASS=732.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01348-1530 SM(d18:1/18:0) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\C=C\CCCCCCCCCCCCC INCHI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 INCHIAUX=LKQLRGMMMAHREN-YJFXYUILSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425159 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425159 SCANS=131 86.0 11.922 183.0 10.509 184.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425161 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00039-67 Butyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(O)=O INCHI=InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) INCHIAUX=FERIUCNNQQJTOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425161 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425161 SCANS=133 58.236 5.8 84.455 4.673 85.313 9.91 86.351 23.423 87.076 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425162 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01264-1497 Dehydroascorbic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(OC(=O)C(=O)C1=O)[C@H](O)CO INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5-/m1/s1 INCHIAUX=SBJKKFFYIZUCET-DUZGATOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425162 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425162 SCANS=134 61.0 9.431 69.0 26.933 71.0 7.778 73.0 47.781 83.0 32.264 85.0 66.54 87.0 24.725 91.0 8.239 99.0 10.28 101.0 30.629 111.0 56.534 115.0 21.206 129.0 53.531 131.0 15.444 143.0 64.633 147.0 11.688 156.0 11.146 157.0 74.102 175.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425163 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01538-1636 3-Pyridylacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CN=CC=C1 INCHI=InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) INCHIAUX=WGNUNYPERJMVRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425163 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425163 SCANS=135 65.0 51.451 66.0 51.447 67.0 35.645 78.0 8.774 92.0 100.0 93.0 58.033 END IONS BEGIN IONS TITLE=CCMSLIB00000425164 PEPMASS=768.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01423-1572 Coenzyme A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS INCHI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 INCHIAUX=RGJOEKWQDUBAIZ-DRCCLKDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425164 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425164 SCANS=136 136.0 3.438 159.0 6.322 160.0 0.627 243.0 1.83 261.0 100.0 262.0 2.249 330.0 1.07 341.0 3.629 359.0 0.846 410.0 2.459 427.0 1.105 428.0 23.074 507.0 0.548 508.0 1.418 767.0 0.846 768.0 2.96 END IONS BEGIN IONS TITLE=CCMSLIB00000425165 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60125-2077 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425165 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425165 SCANS=137 73.48 94.77 103.03 67.222 209.62 68.558 227.77 69.726 252.45 85.708 294.19 92.585 298.87 78.641 307.25 67.235 309.42 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425167 PEPMASS=450.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00631-862 Deoxycholic acid glycine conjugate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2 INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1 INCHIAUX=WVULKSPCQVQLCU-ZMBDPXIHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425167 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425167 SCANS=139 76.129 95.076 81.132 14.583 85.121 8.049 93.114 6.818 95.152 12.405 107.087 16.572 109.07 12.216 119.078 8.523 121.069 15.436 123.099 6.913 133.068 11.08 135.059 28.03 145.013 8.712 147.043 19.886 149.034 25.379 158.012 35.227 159.293 9.848 161.065 26.136 163.032 15.436 173.089 11.648 175.041 21.875 176.993 18.182 185.066 9.943 186.909 13.352 188.994 17.235 190.876 7.67 198.996 11.174 201.058 24.242 203.026 31.818 211.076 28.788 212.646 11.932 215.067 56.439 216.636 11.742 224.937 17.898 226.936 14.678 229.037 48.864 230.614 8.902 238.837 11.364 240.922 9.186 243.023 30.682 252.066 12.027 257.057 11.364 265.694 7.955 278.011 7.67 297.044 12.311 304.019 7.386 321.202 65.909 322.343 9.754 339.23 83.333 340.3 13.352 414.27 100.0 414.903 16.098 415.582 8.523 END IONS BEGIN IONS TITLE=CCMSLIB00000425168 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00953-1345 Suberylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425168 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425168 SCANS=140 83.0 8.369 111.0 6.285 157.0 30.719 168.0 32.382 186.0 44.161 214.0 100.0 232.0 6.702 END IONS BEGIN IONS TITLE=CCMSLIB00000425169 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02210-2033 2-Phenylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) INCHIAUX=ZGUNAGUHMKGQNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425169 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425169 SCANS=141 76.0 100.0 77.0 21.189 78.0 49.715 79.0 14.343 END IONS BEGIN IONS TITLE=CCMSLIB00000425170 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00098-155 D-Xylose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1COC(O)[C@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425170 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425170 SCANS=142 86.0 36.791 87.0 77.099 89.0 43.786 100.0 30.638 101.0 100.0 119.0 49.978 133.0 29.987 151.0 32.037 END IONS BEGIN IONS TITLE=CCMSLIB00000425171 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00347-560 16b-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZMSHIADSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425171 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425171 SCANS=143 43.599 3.762 55.483 7.888 67.376 14.32 77.315 25.728 79.318 26.214 81.314 15.473 91.262 17.476 93.235 8.01 95.286 9.102 97.204 4.369 103.231 4.248 105.228 18.689 107.2 100.0 109.197 7.767 121.176 4.612 131.16 6.553 133.102 11.226 144.874 5.279 157.029 5.461 END IONS BEGIN IONS TITLE=CCMSLIB00000425172 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00121-176 Folic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425172 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425172 SCANS=144 293.47 10.621 294.35 70.336 295.31 100.0 295.5 51.396 439.74 12.646 441.14 26.995 442.4 29.541 442.59 15.618 END IONS BEGIN IONS TITLE=CCMSLIB00000425173 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00930-1324 trans-Cinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425173 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425173 SCANS=145 102.0 13.252 130.0 100.0 131.0 28.893 148.0 11.653 END IONS BEGIN IONS TITLE=CCMSLIB00000425174 PEPMASS=403.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02902-2157 Delta-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 INCHI=InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 INCHIAUX=GZIFEOYASATJEH-VHFRWLAGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425174 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425174 SCANS=146 68.0 2.048 69.0 5.367 70.0 11.046 71.0 6.182 83.0 2.357 84.0 2.478 85.0 1.849 96.0 4.285 97.0 1.728 98.0 1.767 110.0 4.106 111.0 3.391 113.0 2.273 136.0 45.912 137.0 27.81 402.0 43.562 403.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425175 PEPMASS=216.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01885-1783 3-Chlorotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) INCHIAUX=ACWBBAGYTKWBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425175 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425175 SCANS=147 153.12 4.3551946225 157.14 6.5140208109 170.1 58.1949487159 181.08 12.843854066 199.08 42.3011177531 216.06 100.0 216.54 3.9442154231 END IONS BEGIN IONS TITLE=CCMSLIB00000425176 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00678-939 Isovalerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425176 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425176 SCANS=148 57.505 31.944 76.333 100.0 85.327 93.333 160.115 5.694 END IONS BEGIN IONS TITLE=CCMSLIB00000425177 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00896-1265 Taurodeoxycholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425177 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425177 SCANS=149 89.213 6.591 100.85 5.469 113.119 5.189 124.503 5.189 124.629 5.189 204.578 5.469 207.488 21.458 215.458 20.336 224.694 6.873 243.545 87.382 312.758 5.189 330.22 6.031 330.6 5.469 341.609 20.336 358.567 20.056 364.641 6.031 370.336 37.449 371.475 5.189 377.55 6.591 383.498 5.469 396.66 52.037 398.558 56.524 401.216 43.9 407.038 6.031 441.59 49.511 454.247 6.031 460.07 6.031 463.614 100.0 464.626 54.0 501.713 92.429 507.029 6.591 512.978 5.189 END IONS BEGIN IONS TITLE=CCMSLIB00000425178 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00403-613 2-Hydroxyadenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(O)=NC2=C1NC=N2 INCHI=InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=DRAVOWXCEBXPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425178 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425178 SCANS=150 54.0 3.756 79.0 18.329 80.0 7.503 81.0 6.527 82.0 5.105 91.0 4.529 106.0 28.689 107.0 18.115 108.0 12.391 109.0 10.054 134.0 100.0 135.0 6.844 151.0 13.557 152.0 3.375 END IONS BEGIN IONS TITLE=CCMSLIB00000425181 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00714-998 Hippuric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425181 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425181 SCANS=153 42.312 12.619 56.203 9.94 75.43 1.86 77.061 100.0 132.038 2.783 133.232 1.845 134.06 4.881 176.201 2.634 177.029 4.107 177.989 12.917 END IONS BEGIN IONS TITLE=CCMSLIB00000425182 PEPMASS=106.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04437-2386 Diethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCNCCO INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425182 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425182 SCANS=154 42.0 41.237 44.0 27.113 45.0 100.0 55.0 5.523 70.0 29.993 88.0 4.953 106.0 6.345 END IONS BEGIN IONS TITLE=CCMSLIB00000425184 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00010-15 2-Methoxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 INCHIAUX=WHEUWNKSCXYKBU-QPWUGHHJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425184 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425184 SCANS=156 67.0 15.12 79.0 21.583 81.0 22.457 91.0 23.06 93.0 13.859 103.0 88.807 115.0 12.869 122.0 20.221 127.0 14.844 128.0 37.254 129.0 72.657 131.0 100.0 137.0 70.639 141.0 13.349 143.0 14.352 144.0 36.292 153.0 13.797 155.0 21.283 157.0 33.896 163.0 25.878 165.0 13.722 167.0 16.781 172.0 31.945 174.0 21.134 181.0 15.821 183.0 15.5 187.0 45.813 189.0 35.787 195.0 12.092 END IONS BEGIN IONS TITLE=CCMSLIB00000425185 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00621-841 D-Ribulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)C(=O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 INCHIAUX=ZAQJHHRNXZUBTE-NQXXGFSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425185 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425185 SCANS=157 69.0 100.0 73.0 6.5510599711 114.0 99.0366112717 123.0 36.4161849711 END IONS BEGIN IONS TITLE=CCMSLIB00000425186 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00956-1356 Tartaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@@H](O)C(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425186 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425186 SCANS=158 41.619 35.772 43.598 100.0 45.561 25.0 57.442 28.455 59.421 30.285 69.372 6.352 73.292 49.39 75.03 5.081 87.196 14.837 148.995 20.732 END IONS BEGIN IONS TITLE=CCMSLIB00000425188 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00407-619 2-Hydroxy-3-methylbutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425188 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425188 SCANS=160 45.575 100.0 71.41 78.4 117.394 21.4 END IONS BEGIN IONS TITLE=CCMSLIB00000425189 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB60083-359 Palmitic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425189 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425189 SCANS=161 45.313 4.384 54.219 1.388 59.249 1.597 80.06 1.959 83.126 1.481 235.073 1.329 237.103 7.556 253.792 1.224 255.112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425190 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00786-1124 Oxypurinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(C=NN2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425190 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425190 SCANS=162 52.147 21.574 53.284 12.324 54.421 21.071 55.179 26.4 56.442 22.478 57.2 47.919 59.095 28.814 64.527 22.478 66.295 14.434 66.548 40.177 69.579 100.0 71.474 49.326 72.358 18.256 76.527 90.755 78.675 34.444 81.327 11.317 82.843 11.116 83.601 26.802 91.938 37.159 92.823 25.394 93.96 26.601 95.223 16.144 96.486 20.971 96.991 19.966 97.876 27.809 100.402 22.679 109.877 20.167 111.14 15.742 140.196 18.154 153.209 14.434 END IONS BEGIN IONS TITLE=CCMSLIB00000425191 PEPMASS=260.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01254-1484 Glucosamine 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425191 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425191 SCANS=163 84.0 9.292 98.0 3.729 108.0 6.857 109.0 4.289 126.0 100.0 144.0 23.553 205.0 9.081 206.0 47.405 223.0 2.787 224.0 23.055 242.0 16.681 260.0 15.957 END IONS BEGIN IONS TITLE=CCMSLIB00000425192 PEPMASS=387.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00871-1226 5alpha-Cholestanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=PESKGJQREUXSRR-UXIWKSIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425192 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425192 SCANS=164 368.98 7.337 369.58 3.549 387.14 100.0 387.5 37.986 END IONS BEGIN IONS TITLE=CCMSLIB00000425193 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00750-1071 3-Hydroxymandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(O)=O)C1=CC(O)=CC=C1 INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425193 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425193 SCANS=165 121.161 96.842 123.157 100.0 167.066 55.526 END IONS BEGIN IONS TITLE=CCMSLIB00000425194 PEPMASS=187.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00784-1119 Azelaic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC(O)=O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425194 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425194 SCANS=166 125.044 31.918 168.994 8.766 186.981 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425196 PEPMASS=183.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01973-1918 9-Methyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C1NC(=O)NC2=O INCHI=InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12) INCHIAUX=XJEJWDFDVPDMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425196 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425196 SCANS=168 67.0 62.734 69.0 16.416 70.0 14.123 71.0 15.317 77.0 28.2 79.0 14.1 83.0 77.522 84.0 100.0 85.0 20.235 91.0 20.018 95.0 20.966 105.0 32.409 109.0 23.604 110.0 24.315 112.0 66.217 113.0 16.264 123.0 17.932 127.0 30.925 128.0 14.049 137.0 17.57 138.0 20.237 140.0 60.219 141.0 19.469 142.0 14.132 151.0 12.735 152.0 16.863 153.0 62.969 154.0 17.711 155.0 76.968 165.0 25.51 166.0 37.305 167.0 42.625 168.0 26.764 182.0 13.108 183.0 28.192 END IONS BEGIN IONS TITLE=CCMSLIB00000425197 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00292-497 Xanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(NC=N2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425197 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425197 SCANS=169 53.206 15.139 55.188 100.0 81.038 47.778 82.271 16.806 108.163 4.653 109.904 31.944 135.908 7.014 152.062 4.653 152.999 14.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425198 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00220-360 Palmitic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425198 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425198 SCANS=170 45.359 77.931 54.305 82.069 59.226 35.862 68.586 31.724 71.137 42.759 75.123 100.0 79.889 40.69 80.872 32.414 93.237 30.345 117.737 31.034 147.354 30.345 148.891 54.483 183.018 32.414 254.956 46.207 END IONS BEGIN IONS TITLE=CCMSLIB00000425199 PEPMASS=523.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01273-1502 Guanosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=XKMLYUALXHKNFT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425199 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425199 SCANS=171 445.0 100.0 446.0 83.988 523.0 51.252 END IONS BEGIN IONS TITLE=CCMSLIB00000425200 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00719-1009 L-Homoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCO)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425200 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425200 SCANS=172 44.313 44.022 56.214 100.0 74.078 43.478 119.912 7.405 END IONS BEGIN IONS TITLE=CCMSLIB00000425202 PEPMASS=60.0813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00906-1293 Trimethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C INCHI=InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INCHIAUX=GETQZCLCWQTVFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425202 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425202 SCANS=174 43.0 10.776 44.0 100.0 45.0 15.923 59.0 20.282 60.0 6.399 END IONS BEGIN IONS TITLE=CCMSLIB00000425203 PEPMASS=189.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00670-921 Homo-L-arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=N)C(O)=O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425203 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425203 SCANS=175 60.192 5.172 84.116 15.196 86.013 2.623 126.092 3.995 129.98 11.275 144.026 40.784 171.979 16.569 188.994 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425204 PEPMASS=167.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01886-1786 3-Methylxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)NC1=O INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425204 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425204 SCANS=176 43.34 14.504 43.841 8.113 83.616 11.217 84.746 9.297 94.408 9.507 94.909 7.85 124.398 39.147 125.151 100.0 125.653 94.792 166.437 32.072 166.563 22.42 167.567 18.949 END IONS BEGIN IONS TITLE=CCMSLIB00000425205 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01310-1512 D-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)C(O)=O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425205 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425205 SCANS=177 27.0 21.864 29.0 30.467 44.0 100.0 45.0 68.207 90.0 20.341 END IONS BEGIN IONS TITLE=CCMSLIB00000425206 PEPMASS=308.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00125-186 Glutathione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425206 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425206 SCANS=178 76.063 41.372 84.066 31.858 85.057 6.637 129.998 100.0 131.317 13.274 161.879 7.301 176.818 4.812 178.387 5.365 178.911 21.903 198.77 4.867 210.765 6.416 212.616 5.863 230.696 8.96 231.5 11.449 233.32 15.044 234.718 4.701 236.624 4.701 238.553 4.535 243.005 17.035 243.84 5.088 244.856 8.131 256.821 7.633 258.282 4.038 268.24 4.259 269.92 3.982 270.709 5.199 276.035 26.549 276.856 8.131 290.04 6.527 299.297 30.088 307.389 6.195 307.967 91.15 309.451 8.794 310.232 4.923 END IONS BEGIN IONS TITLE=CCMSLIB00000425207 PEPMASS=195.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01867-1752 4-Aminohippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(=O)NCC(O)=O INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425207 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425207 SCANS=179 64.446 38.743 64.697 89.89 65.575 100.0 74.609 19.719 75.613 11.049 76.993 15.312 81.636 18.476 86.404 36.161 91.423 29.171 92.427 88.699 92.678 42.616 93.682 17.528 103.344 10.732 119.406 10.927 120.409 52.7 120.535 28.171 148.895 14.069 END IONS BEGIN IONS TITLE=CCMSLIB00000425208 PEPMASS=112.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00257-446 Thiosulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([S-])(=O)=O INCHI=InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 INCHIAUX=DHCDFWKWKRSZHF-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425208 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425208 SCANS=180 54.054 32.622 55.059 100.0 55.562 54.902 57.321 36.754 58.075 20.344 67.626 27.532 69.385 35.138 70.39 84.489 70.516 29.567 72.275 64.786 72.652 30.526 74.035 68.618 76.925 23.758 79.69 26.873 81.072 19.625 83.083 26.573 86.35 25.315 95.398 26.274 96.278 29.748 97.786 38.073 113.118 33.7 113.621 25.674 END IONS BEGIN IONS TITLE=CCMSLIB00000425209 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00847-1193 Pelargonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCC(O)=O INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425209 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425209 SCANS=181 43.0 83.332 56.0 23.444 70.0 32.311 82.0 18.605 88.0 100.0 89.0 31.726 102.0 51.317 103.0 16.747 158.0 53.649 159.0 24.816 END IONS BEGIN IONS TITLE=CCMSLIB00000425210 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00873-1232 4-Methylcatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425210 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425210 SCANS=182 77.135 4.659 79.111 18.634 107.031 100.0 125.005 55.093 END IONS BEGIN IONS TITLE=CCMSLIB00000425211 PEPMASS=183.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03099-2194 1-Methyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C(NC(=O)N2)C1=O INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425211 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425211 SCANS=183 90.0 16.24 91.0 5.896 104.0 5.36 105.0 2.871 140.0 4.652 141.0 3.784 154.0 9.399 155.0 5.275 167.0 17.007 168.0 6.044 182.0 100.0 183.0 75.011 END IONS BEGIN IONS TITLE=CCMSLIB00000425212 PEPMASS=400.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00222-366 L-Palmitoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 INCHIAUX=XOMRRQXKHMYMOC-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425212 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425212 SCANS=184 57.443 9.064 60.382 8.765 71.351 2.764 85.198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425213 PEPMASS=260.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01849-1708 Propranolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425213 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425213 SCANS=185 116.097 7.034 183.086 5.453 259.408 26.045 260.402 100.0 260.527 91.284 END IONS BEGIN IONS TITLE=CCMSLIB00000425214 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03320-2242 Indole-3-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425214 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425214 SCANS=186 91.0 6.532 104.0 9.855 105.0 17.968 118.0 14.464 119.0 10.998 129.0 19.077 130.0 8.64 131.0 5.145 132.0 5.102 143.0 4.668 146.0 35.375 147.0 9.488 161.0 100.0 162.0 63.064 163.0 4.499 END IONS BEGIN IONS TITLE=CCMSLIB00000425215 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00299-508 Xanthosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425215 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425215 SCANS=187 43.319 5.998 55.216 15.94 57.207 22.148 59.221 5.872 61.18 5.579 69.127 12.752 71.11 5.747 73.1 17.953 85.068 17.282 87.074 4.53 97.036 7.844 110.004 6.921 114.993 6.795 132.957 8.305 135.932 31.711 152.938 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425216 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02072-1983 4-Methoxyphenylacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(CC(O)=O)C=C1 INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) INCHIAUX=NRPFNQUDKRYCNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425216 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425216 SCANS=188 65.0 19.96 77.0 60.487 78.0 100.0 91.0 24.382 106.0 10.18 121.0 28.803 END IONS BEGIN IONS TITLE=CCMSLIB00000425217 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00730-1027 Isobutyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9) INCHIAUX=DCICDMMXFIELDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425217 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425217 SCANS=189 41.661 6.25 43.639 100.0 71.408 8.608 76.318 4.363 END IONS BEGIN IONS TITLE=CCMSLIB00000425218 PEPMASS=119.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02362-2083 2,4-Diaminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(N)C(O)=O INCHI=InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8) INCHIAUX=OGNSCSPNOLGXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425218 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425218 SCANS=190 44.0 18.359 56.0 15.099 73.0 42.919 74.0 18.127 84.0 4.75 101.0 100.0 102.0 34.473 119.0 19.421 END IONS BEGIN IONS TITLE=CCMSLIB00000425219 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01864-1746 2-Ketohexanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9) INCHIAUX=XNIHZNNZJHYHLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425219 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425219 SCANS=191 48.904 73.211 53.771 17.087 56.143 39.569 62.633 100.0 65.253 29.045 68.748 55.036 77.485 36.857 80.73 24.899 81.853 56.627 82.727 56.152 84.848 17.405 85.597 37.019 86.845 48.34 113.68 19.001 123.291 19.319 124.29 50.729 END IONS BEGIN IONS TITLE=CCMSLIB00000425220 PEPMASS=137.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00943-1337 Threonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 INCHIAUX=JPIJQSOTBSSVTP-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425220 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425220 SCANS=192 53.882 22.829 55.378 29.492 56.375 16.255 56.873 17.292 64.849 23.954 67.216 15.043 67.59 52.42 69.335 44.547 69.584 12.707 71.079 24.041 77.31 28.194 78.432 25.08 78.681 33.99 80.301 30.01 80.675 52.333 81.672 96.803 83.043 20.927 83.666 26.464 92.265 17.552 92.888 26.982 94.01 14.871 95.256 27.156 96.128 100.0 97.001 85.642 107.719 19.541 108.591 10.111 110.585 14.351 120.431 10.631 122.425 12.792 136.259 35.981 136.508 43.595 END IONS BEGIN IONS TITLE=CCMSLIB00000425221 PEPMASS=169.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00289-490 Uric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(N1)C(=O)NC(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425221 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425221 SCANS=193 43.328 40.171 53.216 9.348 55.198 31.838 69.075 39.103 70.106 88.889 95.989 100.0 97.995 45.085 123.866 30.556 125.911 31.197 140.901 48.077 150.864 9.829 151.824 52.564 168.635 32.265 END IONS BEGIN IONS TITLE=CCMSLIB00000425223 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01078-1420 Mannose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425223 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425223 SCANS=195 69.0 60.045 73.0 5.376 81.0 85.177 85.0 46.905 98.0 6.421 99.0 100.0 109.0 17.634 END IONS BEGIN IONS TITLE=CCMSLIB00000425224 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01149-1433 5-Aminolevulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)CCC(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425224 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425224 SCANS=196 58.509 13.213 67.72 11.077 70.086 13.18 71.33 11.508 71.704 11.525 86.143 35.824 87.139 32.35 87.886 18.014 89.006 16.723 90.376 17.815 91.496 18.593 103.447 54.185 103.944 100.0 104.691 66.253 112.41 15.431 113.405 11.309 114.401 12.236 114.899 13.329 131.332 10.101 131.83 34.833 132.701 14.14 END IONS BEGIN IONS TITLE=CCMSLIB00000425225 PEPMASS=62.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00149-224 Ethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCO INCHI=InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 INCHIAUX=HZAXFHJVJLSVMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425225 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425225 SCANS=197 44.0 93.904 45.0 9.469 62.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425226 PEPMASS=117.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00689-957 Isocaproic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC(O)=O INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425226 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425226 SCANS=198 81.11 100.0 85.34 56.098 85.51 87.195 89.44 40.244 89.64 46.951 90.53 93.902 96.46 42.073 97.69 51.829 98.96 72.561 102.33 41.463 105.38 40.244 109.52 45.122 113.27 47.561 114.97 50.0 115.6 45.122 117.41 45.732 122.22 50.0 124.57 42.683 137.38 42.683 152.89 51.22 155.08 42.073 156.32 40.244 158.35 46.341 159.28 53.049 183.11 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425227 PEPMASS=175.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00517-742 L-Arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCN=C(N)N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425227 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425227 SCANS=199 43.326 13.333 60.059 7.969 68.153 2.096 70.143 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425228 PEPMASS=107.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06115-2474 Benzaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CC1=CC=CC=C1 INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425228 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425228 SCANS=200 39.0 21.356 45.0 17.283 51.0 86.048 52.0 15.917 53.0 12.957 58.0 17.81 59.0 11.661 65.0 12.905 75.0 17.442 76.0 29.923 77.0 100.0 78.0 26.756 79.0 44.982 88.0 11.294 89.0 22.147 91.0 12.084 105.0 17.795 106.0 26.311 107.0 56.037 END IONS BEGIN IONS TITLE=CCMSLIB00000425229 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00036-61 Taurocholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1 INCHIAUX=WBWWGRHZICKQGZ-BKXUXKPJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425229 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425229 SCANS=201 125.48 9.5 126.05 13.458 207.83 10.812 208.52 15.196 212.68 8.247 226.77 22.816 318.8 23.156 337.32 38.789 337.53 31.118 461.85 100.0 462.54 27.523 END IONS BEGIN IONS TITLE=CCMSLIB00000425230 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01310-1511 D-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)C(O)=O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425230 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425230 SCANS=202 44.0 100.0 45.0 33.22 90.0 9.007 END IONS BEGIN IONS TITLE=CCMSLIB00000425231 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01389-1548 Melatonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425231 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425231 SCANS=203 116.0 4.92 129.0 7.313 130.0 20.806 131.0 8.178 141.0 5.165 142.0 28.749 143.0 12.679 146.0 4.103 158.0 87.221 159.0 21.877 173.0 100.0 174.0 49.136 END IONS BEGIN IONS TITLE=CCMSLIB00000425232 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03243-2220 Acetoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)=O INCHI=InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 INCHIAUX=ROWKJAVDOGWPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425232 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425232 SCANS=204 41.0 19.144 42.0 20.265 43.0 100.0 44.0 10.153 45.0 22.777 55.0 11.348 89.0 10.056 END IONS BEGIN IONS TITLE=CCMSLIB00000425233 PEPMASS=162.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00510-731 Aminoadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCCC(O)=O)C(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) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425233 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425233 SCANS=205 98.012 69.0 115.959 63.5 143.924 82.0 161.898 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425234 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01906-1826 2-Aminoisobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425234 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425234 SCANS=206 71.0 5.81 73.0 26.348 75.0 9.937 85.0 7.418 86.0 54.053 87.0 6.039 102.0 9.516 103.0 30.481 104.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425235 PEPMASS=170.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00370-586 2-Amino-3-phosphonopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=LBTABPSJONFLPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425235 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425235 SCANS=207 44.0 4.032 79.0 4.934 80.0 45.505 106.0 100.0 124.0 26.008 END IONS BEGIN IONS TITLE=CCMSLIB00000425237 PEPMASS=164.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00473-689 6-Dimethylaminopurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C1=NC=NC2=C1NC=N2 INCHI=InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) INCHIAUX=BVIAOQMSVZHOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425237 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425237 SCANS=209 66.98 4.978 71.141 18.023 81.095 5.16 92.994 21.076 94.235 17.151 95.922 10.756 107.985 13.081 119.868 100.0 121.289 33.721 122.374 17.297 123.233 6.94 148.695 24.709 163.961 93.605 END IONS BEGIN IONS TITLE=CCMSLIB00000425238 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03349-2257 L-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CC(=O)NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425238 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425238 SCANS=210 28.0 18.214 43.0 57.462 44.0 15.254 46.0 15.932 53.0 13.979 61.0 12.213 70.0 100.0 71.0 41.683 72.0 11.647 74.0 58.981 81.0 7.657 98.0 8.221 99.0 35.874 113.0 9.625 END IONS BEGIN IONS TITLE=CCMSLIB00000425239 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00975-1372 Trehalose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425239 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425239 SCANS=211 85.0 17.892 145.0 21.665 162.0 12.39 163.0 100.0 181.0 8.074 325.0 12.359 343.0 10.042 END IONS BEGIN IONS TITLE=CCMSLIB00000425240 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01587-1661 Phenylglyoxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425240 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425240 SCANS=212 77.0 100.0 85.0 9.298 87.0 12.025 91.0 10.526 104.0 9.613 105.0 38.008 END IONS BEGIN IONS TITLE=CCMSLIB00000425241 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04472-2391 Eucalyptol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC12CCC(CC1)C(C)(C)O2 INCHI=InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 INCHIAUX=WEEGYLXZBRQIMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425241 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425241 SCANS=213 81.0 100.0 95.0 10.538 123.0 15.96 137.0 40.531 138.0 3.134 155.0 3.15 END IONS BEGIN IONS TITLE=CCMSLIB00000425242 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00582-811 3,5-Diiodothyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425242 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425242 SCANS=214 288.18 1.2985318513 325.2 1.9515883563 353.22 5.4032857347 353.52 1.313685054 382.2 29.8686568081 382.5 5.141237545 467.1 6.1920398846 479.46 10.4393725049 480.0 100.0 480.6 6.9595267025 508.98 14.4473590691 525.48 10.1747707411 525.96 81.4430483705 526.56 3.6322041269 END IONS BEGIN IONS TITLE=CCMSLIB00000425243 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB12127-2507 (R)-2-Benzylsuccinate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=GTOFKXZQQDSVFH-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425243 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425243 SCANS=215 91.14 17.0006264771 115.08 48.6942347746 116.1 3.0201445703 117.06 100.0 127.02 4.9579693503 145.08 30.7658822457 END IONS BEGIN IONS TITLE=CCMSLIB00000425244 PEPMASS=166.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03282-2227 1-Methylguanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(N)=NC2=C(NC=N2)C1=O INCHI=InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) INCHIAUX=RFLVMTUMFYRZCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425244 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425244 SCANS=216 134.772 6.053 148.84 37.814 165.857 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425245 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00590-814 Glutarylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=NBLKTRLPZFCMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425245 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425245 SCANS=217 69.0 7.164 70.0 70.441 71.0 8.941 77.0 59.565 78.0 6.853 79.0 9.358 80.0 10.72 84.0 5.541 97.0 26.417 98.0 100.0 99.0 5.988 101.0 5.289 125.0 9.429 126.0 44.989 158.0 13.114 END IONS BEGIN IONS TITLE=CCMSLIB00000425246 PEPMASS=227.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00933-1328 Traumatic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC\C=C\C(O)=O INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425246 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425246 SCANS=218 67.8 79.126 78.48 100.0 84.95 72.33 96.57 59.223 107.2 64.078 132.33 47.087 133.95 55.34 186.1 68.447 195.95 65.534 197.43 48.544 204.8 71.359 206.4 91.748 END IONS BEGIN IONS TITLE=CCMSLIB00000425247 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01624-1663 2-Hydroxycaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425247 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425247 SCANS=219 45.615 15.924 85.386 100.0 131.262 84.713 END IONS BEGIN IONS TITLE=CCMSLIB00000425248 PEPMASS=245.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01186-1454 N1-Acetylspermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425248 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425248 SCANS=220 99.0 22.874 100.0 9.786 111.0 16.743 112.0 7.095 128.0 70.044 129.0 18.094 170.0 76.99 171.0 22.434 226.0 3.908 244.0 100.0 245.0 47.496 END IONS BEGIN IONS TITLE=CCMSLIB00000425249 PEPMASS=164.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01890-1796 Acetylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CS)C(O)=O INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425249 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425249 SCANS=221 43.301 39.521 59.173 39.521 76.091 100.0 87.037 24.551 104.971 12.126 121.734 8.308 END IONS BEGIN IONS TITLE=CCMSLIB00000425250 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03449-2318 Beta-D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-FPRJBGLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425250 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425250 SCANS=222 55.0 98.773 63.0 60.374 67.0 100.0 68.0 72.844 77.0 64.344 END IONS BEGIN IONS TITLE=CCMSLIB00000425251 PEPMASS=171.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00318-533 3,4-Dihydroxyphenylglycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425251 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425251 SCANS=223 54.924 63.889 55.751 100.0 56.563 94.444 61.097 76.389 61.698 66.667 66.169 83.333 76.705 52.778 79.475 88.889 88.645 50.0 90.308 62.5 140.494 51.389 148.807 55.556 176.448 48.611 178.181 44.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425252 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00186-294 Alpha-Lactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O 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-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425252 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425252 SCANS=224 43.351 7.277 45.349 9.546 57.214 10.83 61.187 71.233 69.15 17.808 71.132 4.923 73.115 40.24 81.101 7.791 85.067 100.0 91.062 42.637 97.034 27.74 99.033 5.051 108.979 5.223 126.966 9.461 144.993 9.589 162.905 6.207 END IONS BEGIN IONS TITLE=CCMSLIB00000425253 PEPMASS=151.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02097-2003 4-Ethylbenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) INCHIAUX=ZQVKTHRQIXSMGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425253 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425253 SCANS=225 50.0 17.931 64.0 7.434 76.0 100.0 77.0 41.899 78.0 43.418 79.0 19.502 89.0 4.397 90.0 6.52 91.0 5.171 102.0 7.49 103.0 4.936 END IONS BEGIN IONS TITLE=CCMSLIB00000425254 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00671-924 Indolelactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CNC2=C1C=CC=C2)C(O)=O INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425254 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425254 SCANS=226 118.034 13.347 130.042 14.407 131.963 2.675 144.003 3.178 146.009 14.407 160.017 51.907 169.996 7.892 187.987 54.237 205.979 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425255 PEPMASS=175.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03416-2292 D-Arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CCCNC(N)=N)C(O)=O 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-/m1/s1 INCHIAUX=ODKSFYDXXFIFQN-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425255 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425255 SCANS=227 70.026 16.154 115.909 19.269 174.908 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425257 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03157-2208 Guanidinosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425257 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425257 SCANS=229 28.0 18.497 43.0 100.0 44.0 21.88 46.0 14.213 60.0 5.788 70.0 41.713 71.0 4.042 74.0 25.045 86.0 9.966 88.0 8.612 END IONS BEGIN IONS TITLE=CCMSLIB00000425258 PEPMASS=369.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02003-1938 Tetracosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425258 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425258 SCANS=230 72.0 20.086 177.0 69.401 178.0 50.783 309.0 19.54 368.0 79.876 369.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425259 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00148-222 L-Glutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425259 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425259 SCANS=231 41.324 14.619 56.207 33.051 84.062 100.0 101.952 4.661 END IONS BEGIN IONS TITLE=CCMSLIB00000425260 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00446-650 N-Alpha-acetyllysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CCCCN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425260 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425260 SCANS=232 84.0 40.57 101.0 4.343 126.0 7.373 129.0 80.737 130.0 11.258 147.0 17.895 153.0 7.482 171.0 11.0 172.0 4.154 189.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425261 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00875-1235 Trigonelline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425261 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425261 SCANS=233 71.743 10.715 96.081 19.895 96.955 19.691 97.579 13.391 119.921 14.671 137.396 54.344 137.645 98.56 138.519 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425262 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01833-1687 Aminopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1 INCHI=InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27) INCHIAUX=TVZGACDUOSZQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425262 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425262 SCANS=234 119.0 4.791 174.0 5.734 175.0 2.37 176.0 1.497 293.0 47.406 294.0 25.722 295.0 7.949 311.0 1.721 312.0 3.592 440.0 100.0 441.0 73.854 442.0 21.527 END IONS BEGIN IONS TITLE=CCMSLIB00000425263 PEPMASS=75.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00237-399 Propionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(O)=O INCHI=InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INCHIAUX=XBDQKXXYIPTUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425263 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425263 SCANS=235 15.0 84.97 42.0 100.0 43.0 63.745 44.0 54.285 45.0 28.933 73.0 29.821 74.0 62.85 75.0 38.034 END IONS BEGIN IONS TITLE=CCMSLIB00000425264 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02825-2145 Theobromine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425264 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425264 SCANS=236 42.15 86.731 67.0 100.0 68.36 38.595 69.22 20.973 END IONS BEGIN IONS TITLE=CCMSLIB00000425265 PEPMASS=80.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00926-1316 Pyridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1=CC=NC=C1 INCHI=InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H INCHIAUX=JUJWROOIHBZHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425265 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425265 SCANS=237 51.251 5.286 53.235 86.567 77.977 7.525 80.07 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425266 PEPMASS=143.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00392-599 2-Octenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C(O)=O INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6- INCHIAUX=CWMPPVPFLSZGCY-SREVYHEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425266 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425266 SCANS=238 41.0 10.403 54.0 100.0 55.0 8.541 72.0 26.507 73.0 10.449 END IONS BEGIN IONS TITLE=CCMSLIB00000425267 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00676-936 L-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCC[C@H](N)C(O)=O)C(O)=O 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)/t5-,6?/m0/s1 INCHIAUX=ZTVZLYBCZNMWCF-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425267 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425267 SCANS=239 87.0 2.849 88.0 3.739 89.0 6.948 90.0 8.089 91.0 3.139 117.0 2.951 118.0 6.167 119.0 2.555 133.0 26.974 134.0 31.665 135.0 100.0 136.0 76.176 137.0 33.561 269.0 10.9 270.0 6.769 END IONS BEGIN IONS TITLE=CCMSLIB00000425268 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11740-2498 Turanose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 INCHIAUX=RULSWEULPANCDV-PIXUTMIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425268 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425268 SCANS=240 55.38 6.7024132754 57.06 4.6916892043 68.1 4.4235929564 69.0 31.5013418636 70.98 4.6916892043 81.06 5.898123647 85.02 100.0 97.02 72.9222572858 98.1 5.2278821425 99.06 20.6434332068 100.98 14.2091157369 104.04 3.619303328 109.02 18.632709578 115.02 8.5790887802 127.02 53.4852554252 151.08 3.2171585138 240.3 9.2493302847 251.28 3.3512066377 284.82 3.3512066377 343.2 5.3619302664 END IONS BEGIN IONS TITLE=CCMSLIB00000425269 PEPMASS=749.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01916-1832 Azythromycin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,35+,36-,37-,38+/m0/s1 INCHIAUX=MQTOSJVFKKJCRP-HHZDEWPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425269 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425269 SCANS=241 72.718 19.26 82.798 19.044 98.228 5.324 114.406 25.222 114.904 57.472 115.775 21.342 116.522 6.689 121.997 5.755 127.1 37.721 157.467 40.953 157.591 62.001 158.587 66.597 174.144 11.143 181.737 17.536 185.595 8.27 433.833 15.381 434.58 10.999 571.679 16.746 572.551 16.961 573.547 11.287 591.23 100.0 591.853 81.537 592.725 11.215 593.845 14.447 748.756 50.289 749.877 27.089 750.749 11.645 END IONS BEGIN IONS TITLE=CCMSLIB00000425270 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04992-2428 Benzocaine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOC(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425270 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425270 SCANS=242 65.08 16.643 76.91 17.995 91.76 42.581 119.47 31.232 119.75 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425271 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01874-1765 D-threo-Isocitric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@H](CC(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)/t2-,4+/m0/s1 INCHIAUX=ODBLHEXUDAPZAU-ZAFYKAAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425271 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425271 SCANS=243 80.512 5.973 109.799 8.805 119.271 7.131 121.639 5.063 135.473 6.195 151.426 50.12 151.925 100.0 152.548 48.962 166.258 5.013 174.734 6.737 175.731 6.023 192.309 8.977 192.558 6.811 END IONS BEGIN IONS TITLE=CCMSLIB00000425272 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00749-1068 Mesaconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425272 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425272 SCANS=244 69.0 9.661 71.0 16.753 85.0 100.0 87.0 7.421 99.0 60.149 113.0 35.132 130.0 8.032 131.0 45.69 END IONS BEGIN IONS TITLE=CCMSLIB00000425273 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03345-2255 Alpha-D-Glucose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 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-DVKNGEFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425273 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425273 SCANS=245 41.0 39.27 45.0 29.753 46.0 6.332 57.0 6.372 61.0 21.287 63.0 5.77 73.0 78.769 75.0 20.548 85.0 100.0 89.0 12.016 117.0 9.719 END IONS BEGIN IONS TITLE=CCMSLIB00000425274 PEPMASS=162.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04811-2402 2,4-Dichlorophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425274 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425274 SCANS=246 51.0 13.687 76.0 61.442 77.0 100.0 78.0 35.936 105.0 12.927 END IONS BEGIN IONS TITLE=CCMSLIB00000425275 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00229-384 Nicotinamide ribotide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425275 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425275 SCANS=247 70.121 14.686 85.532 14.686 92.673 28.446 98.186 100.0 104.951 15.239 116.478 16.339 116.854 68.078 177.501 75.234 264.475 14.138 341.688 16.887 346.577 20.742 357.107 15.786 386.192 18.54 END IONS BEGIN IONS TITLE=CCMSLIB00000425276 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00921-1310 Cholestenone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=NYOXRYYXRWJDKP-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425276 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425276 SCANS=248 57.0 21.572 69.0 33.42 71.0 20.752 81.0 65.233 82.0 24.047 83.0 28.177 95.0 44.57 96.0 43.608 97.0 52.05 108.0 40.204 109.0 39.61 110.0 20.736 121.0 24.143 123.0 20.627 135.0 26.64 147.0 20.019 149.0 24.028 161.0 21.91 162.0 22.759 163.0 25.314 164.0 18.932 176.0 18.071 248.0 22.713 384.0 100.0 385.0 32.584 END IONS BEGIN IONS TITLE=CCMSLIB00000425277 PEPMASS=43.0058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02078-1988 Cyanate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]C#N INCHI=InChI=1S/CHNO/c2-1-3/h3H/p-1 INCHIAUX=XLJMAIOERFSOGZ-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425277 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425277 SCANS=249 27.0 23.778 28.0 37.126 29.0 39.805 41.0 26.552 42.0 37.911 43.0 100.0 44.0 76.657 END IONS BEGIN IONS TITLE=CCMSLIB00000425278 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00756-1088 L-Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 INCHIAUX=VVPRQWTYSNDTEA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425278 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425278 SCANS=250 43.598 17.219 57.468 18.367 60.351 7.908 85.201 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425279 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00321-535 2-Hydroxyadipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCC(O)=O)C(O)=O INCHI=InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=OTTXIFWBPRRYOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425279 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425279 SCANS=251 43.637 22.697 45.593 30.263 55.534 6.743 59.446 100.0 71.415 89.474 99.281 6.086 115.203 8.224 117.207 3.988 160.832 3.783 END IONS BEGIN IONS TITLE=CCMSLIB00000425280 PEPMASS=365.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00903-1285 Tetrahydrocortisone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=SYGWGHVTLUBCEM-SDYDLROXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425280 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425280 SCANS=252 43.572 30.903 55.473 31.597 67.384 59.028 69.372 31.944 79.32 51.736 81.315 90.278 83.327 29.167 91.28 60.069 93.277 100.0 95.281 50.347 105.232 76.736 107.228 59.375 109.225 23.264 117.18 21.094 119.208 47.222 121.182 59.375 129.037 24.653 131.151 41.319 133.163 37.153 135.168 36.458 142.985 35.764 145.147 59.028 147.144 48.611 149.18 35.764 154.892 21.094 157.108 40.278 159.144 60.069 161.134 41.667 169.14 40.278 170.951 28.472 173.112 30.903 175.102 20.573 180.854 13.976 182.86 19.965 184.951 21.441 187.027 19.878 END IONS BEGIN IONS TITLE=CCMSLIB00000425281 PEPMASS=289.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00788-1125 Orotidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(=O)NC(=O)C=C1C(O)=O INCHI=InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1 INCHIAUX=FKCRAVPPBFWEJD-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425281 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425281 SCANS=253 72.3 77.8103139743 77.9 53.4895070766 99.7 91.6056612982 132.3 27.8021799252 143.6 35.1553603384 150.1 99.934927607 157.2 95.1033024239 210.6 72.9949568895 227.3 31.49503823 229.1 54.3517162844 248.5 100.0 254.2 18.2040019522 289.2 39.7917683423 END IONS BEGIN IONS TITLE=CCMSLIB00000425282 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00820-1168 Propyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCO INCHI=InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INCHIAUX=BDERNNFJNOPAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425282 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425282 SCANS=254 15.0 39.654 42.0 54.047 43.0 60.249 44.0 41.08 45.0 45.571 59.0 37.075 60.0 100.0 61.0 56.956 END IONS BEGIN IONS TITLE=CCMSLIB00000425283 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00365-582 Epiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-QRIARFFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425283 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425283 SCANS=255 135.144 4.297 145.137 1.636 147.119 3.955 158.955 2.026 161.116 4.639 173.031 1.917 175.107 4.932 199.036 4.102 213.062 1.697 215.076 3.04 255.112 60.156 273.135 100.0 291.144 16.211 END IONS BEGIN IONS TITLE=CCMSLIB00000425284 PEPMASS=389.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00908-1296 5alpha-Cholestanol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QYIXCDOBOSTCEI-QCYZZNICSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425284 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425284 SCANS=256 46.0 100.0 73.0 67.749 89.0 95.326 388.0 67.286 END IONS BEGIN IONS TITLE=CCMSLIB00000425286 PEPMASS=185.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00947-1344 Undecanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCC(O)=O INCHI=InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) INCHIAUX=ZDPHROOEEOARMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425286 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425286 SCANS=258 45.265 14.558 54.272 14.101 58.151 16.387 59.212 3.735 71.1 15.625 79.959 3.582 85.977 3.735 112.94 3.659 127.04 6.098 141.101 3.43 180.329 3.735 181.32 6.631 182.453 11.357 183.452 21.646 184.202 33.232 185.115 100.0 186.091 9.68 186.974 3.506 END IONS BEGIN IONS TITLE=CCMSLIB00000425287 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03407-2288 Diacetyl [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C(C)=O INCHI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INCHIAUX=QSJXEFYPDANLFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425287 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425287 SCANS=259 43.0 49.789 48.0 69.214 49.0 56.082 56.0 63.144 68.0 51.087 69.0 74.293 73.0 100.0 82.0 54.685 END IONS BEGIN IONS TITLE=CCMSLIB00000425289 PEPMASS=227.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00245-415 Porphobilinogen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1 INCHI=InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) INCHIAUX=QSHWIQZFGQKFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425289 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425289 SCANS=261 166.026 1.576 182.002 3.906 209.973 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425290 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00714-996 Hippuric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425290 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425290 SCANS=262 56.218 4.812 77.107 21.825 133.989 61.905 177.934 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425291 PEPMASS=299.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01107-1425 7-Methylguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425291 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425291 SCANS=263 123.991 4.792 148.983 16.996 165.973 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425292 PEPMASS=153.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03634-2336 Perillyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(CO)=CC1 INCHI=InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 INCHIAUX=NDTYTMIUWGWIMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425292 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425292 SCANS=264 41.0 28.308 43.0 21.543 45.0 74.481 55.0 26.35 59.0 100.0 61.0 78.521 65.0 14.734 67.0 15.924 73.0 43.897 75.0 41.281 77.0 60.798 79.0 19.991 89.0 30.457 91.0 34.709 END IONS BEGIN IONS TITLE=CCMSLIB00000425293 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00755-1084 Hydroxyphenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425293 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425293 SCANS=265 55.674 42.778 57.062 31.11 58.323 33.333 58.702 52.499 65.514 17.776 69.677 18.749 76.993 94.439 77.624 14.027 82.418 14.86 83.301 11.387 83.679 11.387 84.941 14.443 89.23 26.528 90.491 37.915 90.617 40.277 91.753 53.749 92.762 21.527 94.402 36.806 95.033 19.861 95.664 100.0 97.43 23.888 97.808 78.194 98.565 31.667 99.7 22.498 100.962 27.083 104.62 23.888 110.424 31.527 111.685 34.028 118.624 23.334 122.913 18.611 124.553 18.887 137.296 28.749 142.216 29.027 154.959 26.666 165.683 43.89 167.449 17.221 END IONS BEGIN IONS TITLE=CCMSLIB00000425294 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00622-843 Ethylmalonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425294 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425294 SCANS=266 41.673 100.0 85.331 23.365 87.374 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425295 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01051-1403 Glyceraldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C=O INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425295 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425295 SCANS=267 43.277 8.155 45.252 11.509 61.117 100.0 73.086 8.994 91.02 15.244 END IONS BEGIN IONS TITLE=CCMSLIB00000425296 PEPMASS=112.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04230-2377 Pyrrole-2-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425296 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425296 SCANS=268 39.196 26.766 41.157 75.98 66.007 100.0 68.234 14.481 93.642 19.087 END IONS BEGIN IONS TITLE=CCMSLIB00000425297 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02356-2078 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425297 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425297 SCANS=269 82.51 71.566 252.19 100.0 310.57 75.02 END IONS BEGIN IONS TITLE=CCMSLIB00000425298 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00798-1135 Oenanthic ether [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(=O)OCC INCHI=InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 INCHIAUX=TVQGDYNRXLTQAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425298 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425298 SCANS=270 78.0 93.629 79.0 44.871 80.0 100.0 81.0 40.15 END IONS BEGIN IONS TITLE=CCMSLIB00000425299 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00016-30 Deoxycorticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 INCHIAUX=ZESRJSPZRDMNHY-YFWFAHHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425299 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425299 SCANS=271 41.583 3.641 43.555 7.12 55.432 5.978 67.35 8.043 69.353 7.935 79.285 29.348 81.288 29.13 83.253 6.413 91.229 9.946 93.28 8.315 95.23 8.315 97.226 100.0 105.196 7.826 107.145 5.38 109.173 93.913 119.141 4.728 123.165 9.402 131.059 3.804 145.109 3.166 END IONS BEGIN IONS TITLE=CCMSLIB00000425300 PEPMASS=155.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00226-374 Orotic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425300 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425300 SCANS=272 40.392 10.133 42.31 100.0 67.144 8.996 68.236 5.611 110.928 51.515 END IONS BEGIN IONS TITLE=CCMSLIB00000425301 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03219-2212 Sedoheptulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)C(O)C(=O)CO INCHI=InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 INCHIAUX=HSNZZMHEPUFJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425301 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425301 SCANS=273 76.0 5.725 84.0 6.856 115.0 7.418 140.0 8.876 157.0 5.284 159.0 4.526 160.0 7.39 166.0 4.548 167.0 4.654 170.0 20.128 171.0 8.903 172.0 5.296 193.0 4.848 202.0 8.562 203.0 7.935 211.0 100.0 212.0 37.062 230.0 8.098 END IONS BEGIN IONS TITLE=CCMSLIB00000425302 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00995-1384 16-Dehydroprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425302 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425302 SCANS=274 97.07 9.221 109.031 6.762 205.037 2.075 217.047 2.587 253.041 1.614 271.128 1.383 295.176 3.023 313.258 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425303 PEPMASS=173.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00511-736 Capric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(O)=O INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425303 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425303 SCANS=275 69.0 6.5255734836 72.0 8.2892420697 81.06 15.9318050431 82.08 17.4015293895 83.04 32.8042334221 84.06 31.8636099364 96.06 24.9265139776 97.08 52.6161134922 98.1 19.4003530975 108.06 7.2898294661 109.02 7.4661962198 110.04 17.1075835009 124.08 10.8171666383 125.1 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425304 PEPMASS=203.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01256-1489 Spermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCNCCCCNCCCN 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425304 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425304 SCANS=276 55.253 15.18 55.502 9.622 56.624 12.571 58.119 20.322 58.618 6.037 68.462 5.566 69.709 12.56 70.706 9.347 72.201 11.332 81.797 6.202 84.414 100.0 84.663 71.026 111.831 17.768 END IONS BEGIN IONS TITLE=CCMSLIB00000425305 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00791-1128 L-Octanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 INCHIAUX=CXTATJFJDMJMIY-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425305 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425305 SCANS=277 57.486 33.202 60.377 9.19 85.22 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425306 PEPMASS=308.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05005-2438 Tolnaftate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425306 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425306 SCANS=278 64.0 5.165 76.0 4.463 78.0 5.132 90.0 100.0 91.0 32.029 92.0 11.58 93.0 7.003 119.0 69.931 120.0 25.921 122.0 4.388 147.0 13.918 148.0 11.23 END IONS BEGIN IONS TITLE=CCMSLIB00000425307 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02048-1970 m-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=CC=C1 INCHI=InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 INCHIAUX=RLSSMJSEOOYNOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425307 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425307 SCANS=279 39.0 76.808 40.0 26.646 41.0 10.798 51.0 22.405 53.0 10.234 55.0 23.465 65.0 100.0 66.0 61.691 77.0 19.736 79.0 10.434 93.0 12.168 94.0 30.141 END IONS BEGIN IONS TITLE=CCMSLIB00000425308 PEPMASS=185.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01565-1651 Phosphorylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP(O)(O)=O INCHI=InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 INCHIAUX=YHHSONZFOIEMCP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425308 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425308 SCANS=280 87.0 9.623 89.0 5.919 117.0 3.63 121.0 13.369 125.0 3.857 126.0 2.167 153.0 13.113 154.0 6.171 184.0 6.835 185.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425310 PEPMASS=122.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04461-2388 Benzamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425310 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425310 SCANS=282 78.95 50.827 104.86 34.031 121.86 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425311 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00174-274 L-Fucose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-DHVFOXMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425311 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425311 SCANS=283 43.0 16.498 75.0 31.593 76.0 23.997 95.0 16.789 100.0 23.991 101.0 100.0 119.0 17.401 123.0 60.747 129.0 17.474 133.0 36.504 137.0 18.807 147.0 29.748 164.0 21.619 165.0 91.781 END IONS BEGIN IONS TITLE=CCMSLIB00000425312 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01904-1823 3-Nitrotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425312 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425312 SCANS=284 62.0 15.204 64.0 26.601 65.0 22.635 77.0 11.944 78.0 23.141 79.0 22.205 80.0 18.493 89.0 75.33 90.0 30.074 92.0 11.052 93.0 13.938 101.0 11.493 103.0 30.3 104.0 30.342 105.0 78.678 106.0 38.815 107.0 12.413 116.0 100.0 117.0 46.751 118.0 12.671 119.0 12.811 121.0 11.302 132.0 43.981 133.0 31.825 134.0 26.893 135.0 36.813 136.0 13.986 163.0 12.609 167.0 19.584 180.0 79.992 181.0 28.603 END IONS BEGIN IONS TITLE=CCMSLIB00000425313 PEPMASS=786.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00593-819 PC(18:1(9Z)/18:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC INCHI=InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21- INCHIAUX=SNKAWJBJQDLSFF-YEUCEMRASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425313 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425313 SCANS=285 183.0 14.968 184.0 8.882 785.0 14.839 786.0 100.0 787.0 68.468 END IONS BEGIN IONS TITLE=CCMSLIB00000425314 PEPMASS=168.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00232-388 Quinolinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN=C1C(O)=O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425314 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425314 SCANS=286 78.112 7.34 106.032 21.948 124.013 40.698 149.951 100.0 167.934 16.86 END IONS BEGIN IONS TITLE=CCMSLIB00000425315 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00393-602 3-Hexenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\CC(O)=O INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425315 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425315 SCANS=287 56.4 4.8829884568 57.0 100.0 58.0 4.3204321702 60.1 10.5310532416 81.0 4.837983967 99.0 14.10891035 104.1 37.6687660213 END IONS BEGIN IONS TITLE=CCMSLIB00000425316 PEPMASS=260.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01849-1709 Propranolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425316 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425316 SCANS=288 55.454 14.412 56.199 100.0 56.572 67.168 58.188 49.187 58.56 54.993 60.176 7.232 71.484 19.798 71.857 76.718 72.602 50.245 74.093 98.17 74.59 54.136 84.035 8.66 97.456 26.822 98.202 42.553 98.574 30.625 100.314 15.504 100.811 11.501 116.097 12.791 155.494 12.013 END IONS BEGIN IONS TITLE=CCMSLIB00000425317 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06088-2471 Scyllitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+ INCHIAUX=CDAISMWEOUEBRE-NIPYSYMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425317 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425317 SCANS=289 55.0 100.0 57.78 52.852 98.46 60.459 98.8 84.074 END IONS BEGIN IONS TITLE=CCMSLIB00000425318 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00820-1169 Propyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCO INCHI=InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INCHIAUX=BDERNNFJNOPAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425318 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425318 SCANS=290 15.0 51.943 42.0 34.789 43.0 40.796 44.0 34.814 45.0 34.508 59.0 47.632 60.0 100.0 61.0 58.936 END IONS BEGIN IONS TITLE=CCMSLIB00000425319 PEPMASS=232.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00736-1046 Isobutyryl-L-carnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 INCHIAUX=LRCNOZRCYBNMEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425319 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425319 SCANS=291 56.0 16.946 59.0 5.116 84.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425320 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00169-270 D-Mannose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425320 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425320 SCANS=292 41.394 10.255 43.338 19.175 45.274 18.204 53.253 6.978 55.252 9.769 57.188 39.563 61.208 32.282 69.133 65.049 71.131 15.231 73.145 21.845 81.171 17.718 85.059 100.0 85.746 12.318 97.036 12.197 98.925 24.272 133.061 9.891 END IONS BEGIN IONS TITLE=CCMSLIB00000425321 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01868-1755 5-Methoxysalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(C(O)=O)=C(O)C=C1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425321 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425321 SCANS=293 39.317 39.573 41.071 46.897 41.948 34.283 50.093 12.715 51.221 39.371 52.223 45.37 52.724 56.46 54.729 16.174 62.623 13.326 64.628 44.151 65.505 100.0 67.26 21.872 77.034 42.727 79.164 40.286 79.79 52.697 80.793 47.61 81.795 20.753 90.442 23.703 91.82 62.26 95.078 32.959 97.96 16.072 108.236 19.633 115.755 15.259 117.384 12.002 123.399 16.174 125.154 19.329 132.422 15.665 151.095 20.548 END IONS BEGIN IONS TITLE=CCMSLIB00000425322 PEPMASS=246.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00378-592 2-Methylbutyroylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 INCHIAUX=IHCPDBBYTYJYIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425322 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425322 SCANS=294 57.54 24.706 60.463 11.569 85.249 100.0 144.198 3.039 END IONS BEGIN IONS TITLE=CCMSLIB00000425323 PEPMASS=163.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00543-763 Benzenebutanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) INCHIAUX=OBKXEAXTFZPCHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425323 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425323 SCANS=295 41.651 31.086 58.433 2.796 59.461 37.007 90.051 4.359 91.291 100.0 161.394 2.796 162.291 5.345 163.243 13.158 END IONS BEGIN IONS TITLE=CCMSLIB00000425325 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00130-199 Homogentisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=C(O)C=CC(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425325 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425325 SCANS=297 41.0 74.227 43.0 22.737 51.0 22.259 55.0 63.634 65.0 56.889 67.0 100.0 68.0 21.545 77.0 49.933 81.0 16.63 95.0 28.877 123.0 32.61 END IONS BEGIN IONS TITLE=CCMSLIB00000425326 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00719-1008 L-Homoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCO)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425326 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425326 SCANS=298 44.321 2.559 56.222 8.366 74.125 100.0 102.044 6.299 119.99 27.559 END IONS BEGIN IONS TITLE=CCMSLIB00000425327 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00528-746 4,5-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CC(=O)NC(=O)N1 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) INCHIAUX=UFIVEPVSAGBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425327 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425327 SCANS=299 61.195 7.244 70.197 34.375 71.29 11.151 74.109 51.989 87.194 89.773 88.24 69.886 98.921 9.091 113.068 58.807 114.255 8.949 116.043 24.432 130.995 18.182 141.161 11.79 158.948 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425328 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02001-1936 Dimethylmalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(C(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) INCHIAUX=OREAFAJWWJHCOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425328 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425328 SCANS=300 63.0 15.2 69.0 45.043 70.0 4.111 72.0 39.766 73.0 15.642 86.0 6.501 87.0 100.0 88.0 5.844 100.0 4.66 115.0 8.044 133.0 3.937 END IONS BEGIN IONS TITLE=CCMSLIB00000425329 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00020-35 p-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425329 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425329 SCANS=301 45.566 54.464 51.565 22.619 53.552 14.658 58.468 9.226 65.458 33.333 77.389 95.238 79.376 73.214 93.298 100.0 104.86 14.583 105.67 28.571 107.44 62.5 149.329 8.631 150.257 20.238 151.279 50.893 END IONS BEGIN IONS TITLE=CCMSLIB00000425330 PEPMASS=101.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01862-1742 2-Ethylacrylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=C)C(O)=O INCHI=InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7) INCHIAUX=WROUWQQRXUBECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425330 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425330 SCANS=302 41.0 36.755 42.0 28.219 43.0 26.667 44.0 68.316 45.0 59.088 54.0 100.0 55.0 59.667 58.0 28.062 END IONS BEGIN IONS TITLE=CCMSLIB00000425331 PEPMASS=201.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00731-1030 Cysteine-S-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSS(O)(=O)=O)C(O)=O INCHI=InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=NOKPBJYHPHHWAN-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425331 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425331 SCANS=303 48.0 3.39 55.0 3.429 59.0 2.892 74.0 100.0 76.0 5.42 87.0 3.317 92.0 4.86 120.0 23.269 END IONS BEGIN IONS TITLE=CCMSLIB00000425332 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00272-476 Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425332 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425332 SCANS=304 42.662 46.875 70.37 100.0 88.282 64.423 END IONS BEGIN IONS TITLE=CCMSLIB00000425333 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00609-826 DL-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=C(O)C(O)=C1)C(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) INCHIAUX=WTDRDQBEARUVNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425333 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425333 SCANS=305 65.125 7.066 77.067 5.631 79.074 14.302 91.056 7.32 93.015 43.694 106.825 100.0 108.979 6.334 110.962 18.919 134.118 14.865 134.813 40.541 138.896 19.257 151.904 27.928 END IONS BEGIN IONS TITLE=CCMSLIB00000425334 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00630-858 Cytosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425334 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425334 SCANS=306 69.063 3.505 94.764 12.255 111.968 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425335 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00177-284 L-Histidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC=N1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425335 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425335 SCANS=307 56.148 12.983 68.121 6.813 82.654 100.0 93.012 38.627 95.018 8.906 109.959 68.24 END IONS BEGIN IONS TITLE=CCMSLIB00000425336 PEPMASS=133.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03441-2310 Cinnamaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425336 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425336 SCANS=308 55.0 91.084 91.0 7.104 105.0 15.157 115.0 50.796 133.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425337 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00023-44 (S)-3-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CO)C(O)=O INCHI=InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=DBXBTMSZEOQQDU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425337 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425337 SCANS=309 41.609 52.941 43.728 9.244 45.442 100.0 57.392 88.235 100.98 10.609 101.845 25.84 103.225 92.437 END IONS BEGIN IONS TITLE=CCMSLIB00000425338 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00755-1083 Hydroxyphenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425338 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425338 SCANS=310 59.333 34.246 70.56 9.956 72.704 18.182 83.048 12.795 85.067 21.646 85.95 14.286 86.581 14.045 96.042 11.063 97.177 18.278 97.682 36.075 100.331 11.256 111.938 11.641 119.129 32.324 122.409 10.341 123.923 10.389 124.68 13.468 125.563 22.27 136.413 47.042 137.043 53.101 137.548 42.665 138.557 11.063 139.819 21.261 141.333 13.949 141.838 25.974 142.595 14.671 146.758 27.995 147.893 22.511 164.295 11.256 165.305 23.57 165.557 17.99 166.692 9.668 168.08 45.502 182.464 10.149 182.716 100.0 183.726 18.278 END IONS BEGIN IONS TITLE=CCMSLIB00000425339 PEPMASS=205.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00929-1322 L-Tryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O 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-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425339 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425339 SCANS=311 74.051 5.136 91.029 8.527 114.996 11.192 117.837 100.0 127.003 3.828 129.962 9.157 131.953 18.798 142.087 17.248 143.243 19.574 144.164 13.372 145.913 60.465 158.921 8.479 169.892 7.364 187.657 6.347 END IONS BEGIN IONS TITLE=CCMSLIB00000425340 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00345-556 3-Hydroxyadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCC(O)=O)CC(O)=O INCHI=InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=YVOMYDHIQVMMTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425340 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425340 SCANS=312 60.0 19.594 84.0 6.678 100.0 66.641 101.0 17.337 102.0 100.0 103.0 16.716 144.0 41.114 145.0 10.597 END IONS BEGIN IONS TITLE=CCMSLIB00000425341 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00365-584 Epiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-QRIARFFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425341 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425341 SCANS=313 55.449 63.415 67.405 73.659 69.393 36.585 71.404 16.22 77.048 27.439 77.578 13.171 79.176 46.829 81.367 22.073 91.065 100.0 91.658 44.39 93.163 68.78 95.268 17.683 105.148 54.634 107.214 17.195 119.396 20.732 121.245 13.171 133.015 20.0 135.035 14.146 156.786 17.805 157.566 13.659 158.869 22.561 159.556 9.878 END IONS BEGIN IONS TITLE=CCMSLIB00000425342 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00259-453 Serotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425342 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425342 SCANS=314 65.175 21.847 67.103 9.122 77.136 65.766 79.002 36.036 89.128 37.162 90.322 20.045 91.306 9.854 103.095 26.577 104.36 12.162 105.094 28.829 114.979 100.0 116.938 55.405 130.095 35.811 131.328 13.851 132.952 22.973 142.431 8.896 158.399 10.923 159.281 13.514 END IONS BEGIN IONS TITLE=CCMSLIB00000425343 PEPMASS=147.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00895-1263 Acetylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425343 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425343 SCANS=315 43.0 63.227 44.0 20.617 87.0 100.0 88.0 58.377 147.0 6.98 END IONS BEGIN IONS TITLE=CCMSLIB00000425344 PEPMASS=133.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00214-349 Ornithine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425344 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425344 SCANS=316 70.133 83.495 115.811 100.0 132.962 17.961 END IONS BEGIN IONS TITLE=CCMSLIB00000425345 PEPMASS=266.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01294-1506 2,3-Diphosphoglyceric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O INCHI=InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 INCHIAUX=XOHUEYCVLUUEJJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425345 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425345 SCANS=317 64.0 5.339 65.0 71.281 71.0 5.038 81.0 42.729 94.0 7.906 95.0 49.767 98.0 10.721 99.0 92.26 122.0 13.447 123.0 100.0 141.0 9.933 END IONS BEGIN IONS TITLE=CCMSLIB00000425346 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00687-953 L-Leucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](N)C(O)=O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425346 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425346 SCANS=318 41.328 62.813 43.318 100.0 44.426 52.813 55.204 14.453 57.139 6.797 85.97 24.063 132.025 6.641 END IONS BEGIN IONS TITLE=CCMSLIB00000425347 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02390-2092 3-Cresotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(=CC=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=WHSXTWFYRGOBGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425347 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425347 SCANS=319 79.0 2.312 135.0 100.0 153.0 32.507 END IONS BEGIN IONS TITLE=CCMSLIB00000425348 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03553-2329 Stachyose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425348 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425348 SCANS=320 86.0 5.763 88.0 18.086 89.0 7.501 100.0 14.492 101.0 5.619 118.0 9.617 142.0 7.867 160.0 10.767 161.0 6.234 178.0 59.45 179.0 36.712 220.0 6.93 250.0 9.332 251.0 5.169 280.0 9.002 281.0 5.846 340.0 21.782 341.0 16.226 382.0 50.261 383.0 50.3 384.0 9.943 442.0 7.83 443.0 7.5 484.0 10.981 485.0 16.09 664.0 35.534 665.0 100.0 666.0 23.3 END IONS BEGIN IONS TITLE=CCMSLIB00000425349 PEPMASS=129.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00079-129 Dihydrothymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CNC(=O)NC1=O INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425349 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425349 SCANS=321 58.225 5.243 69.132 37.248 73.121 14.43 84.099 26.174 86.137 41.779 112.012 28.691 129.01 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425350 PEPMASS=72.9926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00119-172 Glyoxylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C=O INCHI=InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) INCHIAUX=HHLFWLYXYJOTON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425350 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425350 SCANS=322 32.433 12.591 45.119 13.869 70.613 5.703 72.056 9.443 72.829 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425351 PEPMASS=428.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00848-1197 Stearoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3 INCHIAUX=FNPHNLNTJNMAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425351 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425351 SCANS=323 60.0 18.206 84.0 14.784 85.0 100.0 86.0 11.856 END IONS BEGIN IONS TITLE=CCMSLIB00000425352 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05807-2455 Gallic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425352 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425352 SCANS=324 51.0 6.078 53.0 22.776 55.0 12.822 69.0 11.165 79.0 30.434 81.0 100.0 97.0 10.12 107.0 65.614 109.0 31.844 125.0 22.922 153.0 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425353 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02670-2122 Naringenin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425353 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425353 SCANS=325 92.0 3.145 118.0 2.419 119.0 1.113 150.0 8.985 151.0 5.31 176.0 3.133 270.0 8.36 271.0 100.0 272.0 3.552 END IONS BEGIN IONS TITLE=CCMSLIB00000425354 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00621-842 D-Ribulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)C(=O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 INCHIAUX=ZAQJHHRNXZUBTE-NQXXGFSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425354 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425354 SCANS=326 55.5 11.4893620077 69.0 29.7872337709 72.9 62.553193153 82.0 48.0851071299 83.0 10.6382986872 95.9 14.042553565 97.9 23.8297889316 102.9 10.6382986872 114.0 100.0 116.0 10.6382986872 122.9 71.0638343368 END IONS BEGIN IONS TITLE=CCMSLIB00000425355 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00053-85 Androstenedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 INCHIAUX=AEMFNILZOJDQLW-QAGGRKNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425355 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425355 SCANS=327 78.0 3.734 80.0 3.9 82.0 4.304 96.0 100.0 97.0 30.669 108.0 62.68 109.0 20.334 122.0 5.648 123.0 2.673 132.0 2.383 144.0 2.841 172.0 2.622 228.0 4.378 229.0 2.222 END IONS BEGIN IONS TITLE=CCMSLIB00000425356 PEPMASS=215.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00888-1250 Undecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425356 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425356 SCANS=328 153.237 5.24 197.192 21.538 215.199 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425358 PEPMASS=257.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00872-1230 Tetradecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425358 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425358 SCANS=330 57.173 9.282 69.108 1.702 71.115 1.64 80.077 1.764 83.066 1.856 193.082 3.96 195.073 60.149 213.082 1.655 239.042 100.0 257.013 13.119 END IONS BEGIN IONS TITLE=CCMSLIB00000425359 PEPMASS=167.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04586-2397 Perillic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(=CC1)C(O)=O INCHI=InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) INCHIAUX=CDSMSBUVCWHORP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425359 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425359 SCANS=331 67.0 19.6163510608 79.0 11.7905344144 81.0 30.5442582183 93.0 28.6221278139 95.0 14.2113307256 107.0 9.3036810611 111.0 58.8633007797 121.0 100.0 123.0 7.8970546331 125.0 38.3985700593 139.0 15.8834805585 149.0 29.6764500168 END IONS BEGIN IONS TITLE=CCMSLIB00000425360 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03164-2209 Chlorogenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425360 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425360 SCANS=332 162.0 1.975 163.0 100.0 355.0 4.447 END IONS BEGIN IONS TITLE=CCMSLIB00000425361 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00182-291 L-Lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425361 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425361 SCANS=333 41.363 21.579 42.456 5.724 43.416 4.539 56.082 100.0 65.174 4.539 67.187 19.737 69.076 13.553 74.063 5.066 84.093 62.368 END IONS BEGIN IONS TITLE=CCMSLIB00000425363 PEPMASS=367.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02368-2088 Nervonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- INCHIAUX=GWHCXVQVJPWHRF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425363 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425363 SCANS=335 54.0 51.168 55.0 38.597 56.0 58.3 57.0 85.6 66.0 32.766 67.0 19.637 68.0 100.0 69.0 47.509 70.0 48.21 71.0 24.684 78.0 21.111 79.0 11.891 80.0 50.875 81.0 15.869 82.0 59.604 83.0 28.453 84.0 17.372 92.0 36.184 93.0 28.987 94.0 39.619 95.0 15.673 96.0 29.71 97.0 27.636 106.0 18.474 107.0 14.607 108.0 10.006 110.0 9.863 120.0 11.656 END IONS BEGIN IONS TITLE=CCMSLIB00000425364 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00756-1086 L-Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 INCHIAUX=VVPRQWTYSNDTEA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425364 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425364 SCANS=336 60.437 17.549 85.247 74.118 99.242 5.221 144.142 1.863 201.043 37.647 260.119 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425365 PEPMASS=167.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04586-2399 Perillic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(=CC1)C(O)=O INCHI=InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) INCHIAUX=CDSMSBUVCWHORP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425365 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425365 SCANS=337 67.0 19.6163510608 79.0 11.7905344144 81.0 30.5442582183 93.0 28.6221278139 95.0 14.2113307256 107.0 9.3036810611 111.0 58.8633007797 121.0 100.0 123.0 7.8970546331 125.0 38.3985700593 139.0 15.8834805585 149.0 29.6764500168 END IONS BEGIN IONS TITLE=CCMSLIB00000425366 PEPMASS=145.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00208-337 Oxoglutaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(=O)C(O)=O INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425366 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425366 SCANS=338 57.241 87.059 73.13 4.926 101.021 100.0 144.926 24.412 END IONS BEGIN IONS TITLE=CCMSLIB00000425367 PEPMASS=431.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01893-1806 Alpha-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C INCHI=InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 INCHIAUX=GVJHHUAWPYXKBD-IEOSBIPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425367 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425367 SCANS=339 53.124 68.085 165.796 51.064 177.58 57.447 198.326 55.319 203.359 55.319 251.974 48.936 268.549 51.064 273.951 53.191 281.195 51.064 288.807 51.064 319.995 48.936 358.921 53.191 387.903 57.447 438.87 61.702 465.522 53.191 483.946 51.064 485.543 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425368 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01151-1437 Allose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])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?/m0/s1 INCHIAUX=WQZGKKKJIJFFOK-HOWGCPQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425368 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425368 SCANS=340 43.0 5.613 55.0 2.687 57.0 2.461 59.0 100.0 71.0 20.688 89.0 6.515 END IONS BEGIN IONS TITLE=CCMSLIB00000425369 PEPMASS=267.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01924-1854 Atenolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425369 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425369 SCANS=341 55.318 14.338 56.079 100.0 56.713 55.454 58.108 14.073 70.534 12.261 72.31 38.728 73.451 21.662 74.338 52.094 74.972 42.049 77.128 18.604 79.157 23.777 88.16 12.148 89.302 44.882 89.682 52.583 90.95 59.304 92.472 17.698 92.852 33.554 96.783 12.827 100.081 12.677 102.744 20.869 104.646 12.412 106.421 21.662 106.802 34.348 114.284 11.317 115.045 50.507 115.552 45.449 117.328 45.826 119.357 24.04 120.752 15.697 126.966 22.152 132.292 33.744 133.053 51.262 133.561 15.81 135.463 17.245 144.468 29.968 145.356 83.541 145.609 19.509 147.385 16.377 162.351 11.619 178.332 29.25 END IONS BEGIN IONS TITLE=CCMSLIB00000425370 PEPMASS=409.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00364-580 3a,6a,7b-Trihydroxy-5b-cholanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-NTPBNISXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425370 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425370 SCANS=342 81.08 47.114 82.0 36.471 83.57 21.579 95.25 31.081 98.77 46.091 101.56 21.721 104.7 20.768 120.28 32.753 121.21 25.826 135.37 27.359 145.58 28.522 157.05 20.229 158.43 24.609 160.49 23.895 172.37 22.554 173.15 26.009 180.56 20.091 185.22 22.164 189.31 25.568 190.12 27.709 199.57 31.073 206.68 34.88 207.7 20.381 215.74 25.246 218.31 20.374 221.47 27.842 226.64 28.372 235.1 25.975 240.8 21.002 245.32 24.374 247.34 24.752 250.79 20.24 253.36 21.247 256.26 20.618 274.88 24.279 287.35 20.999 317.12 25.815 326.75 29.72 344.59 21.788 355.44 25.241 355.9 29.329 356.63 35.447 367.28 27.182 372.97 21.764 409.09 100.0 409.53 54.245 END IONS BEGIN IONS TITLE=CCMSLIB00000425371 PEPMASS=523.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01273-1501 Guanosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=XKMLYUALXHKNFT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425371 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425371 SCANS=343 445.0 100.0 446.0 76.776 523.0 49.043 524.0 89.728 END IONS BEGIN IONS TITLE=CCMSLIB00000425372 PEPMASS=313.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00782-1115 Octadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) INCHIAUX=BNJOQKFENDDGSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425372 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425372 SCANS=344 53.0 3.577 56.0 84.606 57.0 59.501 58.0 9.693 59.0 9.397 68.0 17.989 69.0 4.761 74.0 3.989 78.0 8.326 79.0 40.322 80.0 100.0 81.0 26.364 82.0 29.449 83.0 8.517 92.0 4.366 140.0 4.32 145.0 3.79 153.0 3.741 173.0 3.642 180.0 3.79 185.0 4.186 192.0 3.807 195.0 3.544 222.0 4.68 223.0 5.62 224.0 3.74 228.0 4.054 230.0 4.467 232.0 4.351 233.0 5.771 238.0 3.511 242.0 3.692 245.0 3.742 248.0 6.342 249.0 13.476 250.0 21.104 251.0 11.706 252.0 4.17 285.0 3.675 291.0 4.945 292.0 3.56 293.0 10.351 294.0 13.759 295.0 11.672 296.0 6.411 309.0 3.757 311.0 7.09 312.0 15.034 313.0 27.927 315.0 3.989 348.0 3.857 385.0 3.61 END IONS BEGIN IONS TITLE=CCMSLIB00000425373 PEPMASS=86.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02039-1960 2-Pyrrolidinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCN1 INCHI=InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) INCHIAUX=HNJBEVLQSNELDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425373 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425373 SCANS=345 41.0 19.153 44.0 100.0 69.0 20.364 86.0 60.72 END IONS BEGIN IONS TITLE=CCMSLIB00000425374 PEPMASS=634.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00825-1173 3'-Sialyllactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=OIZGSVFYNBZVIK-FHHHURIISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425374 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425374 SCANS=346 163.0 6.9287375003 274.0 20.409245841 292.0 100.0 293.0 7.2165413873 325.0 20.6428748787 END IONS BEGIN IONS TITLE=CCMSLIB00000425375 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00630-859 Cytosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425375 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425375 SCANS=347 40.33 10.657 42.335 12.179 52.207 20.353 67.174 29.167 68.259 23.718 69.243 14.503 94.835 100.0 111.851 25.641 END IONS BEGIN IONS TITLE=CCMSLIB00000425376 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01065-1411 2-Hydroxyphenethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425376 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425376 SCANS=348 77.1 53.2262943329 91.08 42.7644065386 93.12 11.6830792501 95.1 6.6651975398 102.06 10.6176423959 103.08 100.0 118.08 7.2971901489 119.04 6.4672045271 120.06 41.0611595621 END IONS BEGIN IONS TITLE=CCMSLIB00000425377 PEPMASS=634.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00825-1175 3'-Sialyllactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=OIZGSVFYNBZVIK-FHHHURIISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425377 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425377 SCANS=349 85.0 33.077 91.0 33.919 97.0 11.786 103.0 15.823 121.0 47.687 126.0 10.773 144.0 15.801 145.0 24.956 162.0 23.15 163.0 67.195 166.0 14.216 167.0 88.116 168.0 11.004 172.0 12.7 178.0 11.671 179.0 34.825 196.0 20.241 197.0 51.238 214.0 15.943 215.0 21.912 232.0 11.814 256.0 13.748 274.0 100.0 292.0 23.91 END IONS BEGIN IONS TITLE=CCMSLIB00000425378 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00022-41 3-Methoxytyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(CCN)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425378 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425378 SCANS=350 63.201 3.624 65.184 100.0 77.129 14.726 79.151 30.137 80.392 3.824 91.049 83.105 107.078 8.219 118.797 4.053 END IONS BEGIN IONS TITLE=CCMSLIB00000425381 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01856-1725 Protocatechuic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425381 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425381 SCANS=353 52.919 17.483 53.546 15.43 55.052 20.388 55.554 17.8 63.334 12.089 64.213 20.666 65.217 100.0 65.593 67.919 80.903 17.014 81.656 13.641 93.453 10.656 END IONS BEGIN IONS TITLE=CCMSLIB00000425382 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00001-3 1-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(C[C@H](N)C(O)=O)=C1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425382 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425382 SCANS=354 68.04 6.1770923134 81.06 16.7731942141 82.08 5.2863939546 83.1 42.2666523176 93.06 3.8065170409 95.1 6.6283329433 96.06 41.391183692 97.08 21.885928613 107.04 6.1744875613 109.08 25.3599488796 124.08 100.0 125.04 6.7118683632 END IONS BEGIN IONS TITLE=CCMSLIB00000425383 PEPMASS=325.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00288-488 Uridine 5'-monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425383 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425383 SCANS=355 109.0 2.989 110.0 5.028 111.0 2.546 112.0 20.387 113.0 100.0 114.0 2.927 115.0 3.39 120.0 3.451 124.0 3.205 138.0 3.203 139.0 1.784 148.0 2.311 155.0 2.017 166.0 3.118 167.0 5.237 204.0 2.927 219.0 2.648 220.0 4.025 END IONS BEGIN IONS TITLE=CCMSLIB00000425384 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00254-440 Succinic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425384 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425384 SCANS=356 55.236 8.446 73.083 100.0 99.001 3.252 116.206 5.293 116.94 35.36 END IONS BEGIN IONS TITLE=CCMSLIB00000425385 PEPMASS=431.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01893-1804 Alpha-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C INCHI=InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 INCHIAUX=GVJHHUAWPYXKBD-IEOSBIPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425385 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425385 SCANS=357 54.474 16.87 57.297 29.913 57.788 70.261 69.324 22.783 69.569 48.0 70.919 36.522 71.656 39.13 80.492 21.565 80.738 21.217 82.456 25.217 82.701 26.783 83.56 54.261 97.183 45.739 111.666 100.0 127.499 11.304 134.987 30.957 152.293 28.522 164.2 95.478 164.691 40.87 177.58 11.304 429.29 16.174 431.255 36.0 431.869 38.087 END IONS BEGIN IONS TITLE=CCMSLIB00000425386 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01873-1762 Isobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)=O INCHI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) INCHIAUX=KQNPFQTWMSNSAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425386 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425386 SCANS=358 55.146 25.553 55.644 15.02 58.254 39.001 58.503 24.926 68.697 19.816 71.183 68.513 71.804 98.54 72.675 69.032 88.339 25.969 89.458 100.0 89.582 75.705 END IONS BEGIN IONS TITLE=CCMSLIB00000425388 PEPMASS=271.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00145-220 Estrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425388 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425388 SCANS=360 41.0 49.135 43.0 43.731 55.0 76.223 67.0 63.682 69.0 69.615 77.0 25.244 79.0 68.087 81.0 74.281 91.0 93.79 93.0 49.123 94.0 32.593 95.0 55.745 105.0 100.0 106.0 27.077 107.0 50.629 116.0 25.06 117.0 37.113 119.0 83.393 128.0 27.847 129.0 30.434 131.0 52.334 133.0 33.373 143.0 38.198 145.0 48.71 159.0 33.939 213.0 25.689 END IONS BEGIN IONS TITLE=CCMSLIB00000425389 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00590-815 Glutarylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=NBLKTRLPZFCMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425389 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425389 SCANS=361 64.0 21.145 65.0 12.36 69.0 8.023 70.0 22.22 76.0 11.935 77.0 100.0 78.0 12.015 79.0 27.056 80.0 24.664 97.0 17.412 98.0 37.413 125.0 17.35 126.0 38.327 141.0 7.911 157.0 14.835 158.0 26.297 159.0 7.812 END IONS BEGIN IONS TITLE=CCMSLIB00000425390 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00870-1225 Histamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425390 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425390 SCANS=362 41.316 100.0 42.456 10.938 54.229 51.736 55.377 23.958 67.854 50.0 81.111 68.403 82.352 28.125 94.829 42.708 111.991 20.139 END IONS BEGIN IONS TITLE=CCMSLIB00000425391 PEPMASS=364.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01397-1554 Guanosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425391 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425391 SCANS=363 97.0 7.095 135.0 3.393 151.0 2.92 152.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425392 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03366-2271 Propanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC=O INCHI=InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INCHIAUX=NBBJYMSMWIIQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425392 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425392 SCANS=364 30.0 8.563 31.0 33.557 41.0 12.021 42.0 8.492 58.0 100.0 59.0 25.72 END IONS BEGIN IONS TITLE=CCMSLIB00000425393 PEPMASS=168.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00232-390 Quinolinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN=C1C(O)=O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425393 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425393 SCANS=365 51.232 3.554 52.208 11.397 53.403 6.618 54.316 5.423 66.206 26.225 67.331 6.863 78.081 100.0 80.134 7.016 94.016 15.196 106.133 3.217 122.006 2.696 END IONS BEGIN IONS TITLE=CCMSLIB00000425394 PEPMASS=163.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00329-542 2-Phenylbutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425394 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425394 SCANS=366 71.29 10.838 77.315 18.642 90.347 64.74 101.09 6.792 103.312 10.549 116.154 6.358 117.386 15.751 118.47 38.15 119.328 100.0 120.1 8.237 161.862 14.306 163.111 36.416 163.938 7.948 END IONS BEGIN IONS TITLE=CCMSLIB00000425395 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00808-1155 N-Butyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425395 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425395 SCANS=367 43.655 9.016 71.392 69.399 76.349 100.0 146.141 3.825 END IONS BEGIN IONS TITLE=CCMSLIB00000425396 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60125-2078 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425396 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425396 SCANS=368 82.51 71.566 252.19 100.0 310.57 75.02 END IONS BEGIN IONS TITLE=CCMSLIB00000425397 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02404-2103 Alpha-Hydroxyhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(NC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425397 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425397 SCANS=369 51.0 5.365 76.0 3.328 77.0 100.0 78.0 4.687 104.0 4.193 105.0 15.936 END IONS BEGIN IONS TITLE=CCMSLIB00000425398 PEPMASS=75.0082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00115-165 Glycolic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)=O INCHI=InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INCHIAUX=AEMRFAOFKBGASW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425398 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425398 SCANS=370 45.322 16.193 47.318 13.565 75.111 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425399 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01645-1669 L-Norleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425399 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425399 SCANS=371 69.119 2.215 86.032 100.0 131.94 20.669 END IONS BEGIN IONS TITLE=CCMSLIB00000425400 PEPMASS=100.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05843-2460 Allyl isothiocyanate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C=CCN=C=S INCHI=InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 INCHIAUX=ZOJBYZNEUISWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425400 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425400 SCANS=372 41.24 89.408 41.6 13.365 59.15 27.906 66.98 27.844 72.47 16.319 73.23 36.424 83.07 12.052 99.4 19.451 99.69 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425402 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00259-451 Serotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425402 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425402 SCANS=374 132.039 1.238 159.992 100.0 176.991 2.23 END IONS BEGIN IONS TITLE=CCMSLIB00000425403 PEPMASS=173.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00721-1014 Glycylproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)N1CCCC1C(O)=O INCHI=InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) INCHIAUX=KZNQNBZMBZJQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425403 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425403 SCANS=375 79.852 30.227 91.145 10.003 115.614 24.737 116.743 53.774 132.554 24.448 172.21 33.115 173.089 100.0 173.716 38.459 END IONS BEGIN IONS TITLE=CCMSLIB00000425404 PEPMASS=170.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00370-587 2-Amino-3-phosphonopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=LBTABPSJONFLPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425404 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425404 SCANS=376 42.0 5.367 43.0 16.613 44.0 8.127 47.0 3.934 79.0 26.387 80.0 100.0 81.0 7.745 106.0 32.885 124.0 6.146 END IONS BEGIN IONS TITLE=CCMSLIB00000425405 PEPMASS=135.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00156-239 L-Malic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425405 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425405 SCANS=377 43.0 9.358 71.0 76.751 73.0 10.945 85.0 34.17 87.0 12.909 89.0 100.0 99.0 10.974 103.0 40.094 107.0 12.633 117.0 21.185 135.0 33.451 END IONS BEGIN IONS TITLE=CCMSLIB00000425406 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB60083-360 Palmitic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425406 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425406 SCANS=378 45.359 77.931 54.305 82.069 59.226 35.862 68.586 31.724 71.137 42.759 75.123 100.0 79.889 40.69 80.872 32.414 93.237 30.345 117.737 31.034 147.354 30.345 148.891 54.483 183.018 32.414 254.956 46.207 END IONS BEGIN IONS TITLE=CCMSLIB00000425407 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00766-1105 N-Acetyl-L-alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](NC(C)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425407 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425407 SCANS=379 43.242 57.927 44.327 100.0 89.944 16.006 END IONS BEGIN IONS TITLE=CCMSLIB00000425408 PEPMASS=145.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01988-1931 4-Hydroxycyclohexylcarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1CCC(CC1)C(O)=O INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) INCHIAUX=HCFRWBBJISAZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425408 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425408 SCANS=380 63.0 26.678 67.0 17.548 77.0 21.562 79.0 92.057 81.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425409 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00863-1218 Isopropyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)O INCHI=InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 INCHIAUX=KFZMGEQAYNKOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425409 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425409 SCANS=381 15.0 35.287 42.0 68.177 43.0 53.251 45.0 36.209 59.0 36.55 60.0 100.0 61.0 55.098 END IONS BEGIN IONS TITLE=CCMSLIB00000425410 PEPMASS=232.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00736-1044 Isobutyryl-L-carnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 INCHIAUX=LRCNOZRCYBNMEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425410 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425410 SCANS=382 59.0 8.492 84.0 49.685 172.0 21.379 173.0 2.203 231.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425413 PEPMASS=105.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00097-151 Choline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCO INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425413 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425413 SCANS=385 60.1 4.799301058 61.1 9.6636619448 105.1 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425414 PEPMASS=176.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00904-1286 Citrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCNC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425414 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425414 SCANS=386 70.112 14.954 113.013 18.493 114.973 10.502 158.913 100.0 175.911 12.329 END IONS BEGIN IONS TITLE=CCMSLIB00000425416 PEPMASS=302.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00781-1112 N-Acetylgalactosamine 4-sulphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O INCHI=InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 INCHIAUX=WHCJUIFHMJFEFZ-UIAUGNHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425416 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425416 SCANS=388 69.0 8.031 81.0 6.96 84.0 100.0 85.0 6.752 96.0 26.532 97.0 8.67 126.0 13.144 138.0 12.921 END IONS BEGIN IONS TITLE=CCMSLIB00000425418 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03406-2285 D-Serine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CO)C(O)=O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 INCHIAUX=MTCFGRXMJLQNBG-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425418 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425418 SCANS=390 31.27 14.445 42.18 100.0 43.29 33.256 43.51 7.802 45.25 10.111 59.48 9.747 59.96 21.1 106.02 5.89 END IONS BEGIN IONS TITLE=CCMSLIB00000425419 PEPMASS=160.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00991-1381 DL-2-Aminooctanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(N)C(O)=O INCHI=InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) INCHIAUX=AKVBCGQVQXPRLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425419 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425419 SCANS=391 55.261 14.242 69.189 4.091 97.14 14.242 160.048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425420 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01861-1739 3-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425420 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425420 SCANS=392 67.91 22.24 68.53 18.944 94.472 17.396 95.465 54.065 96.458 100.0 96.582 96.563 97.575 23.408 108.498 12.845 108.995 20.386 109.615 11.343 126.125 19.82 126.621 14.816 END IONS BEGIN IONS TITLE=CCMSLIB00000425421 PEPMASS=185.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01866-1747 3,4-Dihydroxymandelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(O)=O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425421 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425421 SCANS=393 82.506 14.624 84.874 12.111 85.622 22.17 97.585 29.589 98.582 29.338 100.452 11.606 102.321 23.302 108.677 12.99 114.285 36.881 124.131 14.373 125.378 38.642 131.983 36.128 139.212 100.0 141.331 20.535 141.58 12.863 143.699 23.804 144.696 16.385 153.67 37.385 155.539 23.049 163.641 42.919 168.751 21.541 184.082 28.332 184.581 69.955 185.578 26.822 END IONS BEGIN IONS TITLE=CCMSLIB00000425422 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00930-1325 trans-Cinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425422 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425422 SCANS=394 76.0 77.433 77.0 26.453 78.0 9.302 102.0 100.0 103.0 40.513 130.0 9.358 END IONS BEGIN IONS TITLE=CCMSLIB00000425423 PEPMASS=465.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00653-892 Cholesterol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425423 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425423 SCANS=395 97.02 1.4234876555 465.48 93.3570604982 465.66 100.0 466.5 11.506524911 467.58 1.5421115438 END IONS BEGIN IONS TITLE=CCMSLIB00000425424 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01895-1810 Salicylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425424 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425424 SCANS=396 54.775 21.28 56.393 42.144 57.015 53.54 57.513 17.834 67.596 15.075 70.583 39.34 73.695 17.465 80.666 37.914 83.529 29.275 94.484 31.711 96.973 32.032 98.467 76.838 98.592 62.456 109.422 15.306 111.289 28.448 112.036 49.541 112.783 14.064 122.493 25.783 124.236 41.592 138.428 33.732 139.424 100.0 139.797 48.301 END IONS BEGIN IONS TITLE=CCMSLIB00000425425 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00168-268 L-Asparagine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425425 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425425 SCANS=397 43.162 41.597 44.348 41.387 46.167 30.462 55.211 8.036 56.226 9.034 70.079 13.866 73.903 100.0 87.101 6.408 132.994 12.763 END IONS BEGIN IONS TITLE=CCMSLIB00000425427 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01046-1397 Cotinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(CCC1=O)C1=CN=CC=C1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 INCHIAUX=UIKROCXWUNQSPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425427 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425427 SCANS=399 80.0 18.668 98.0 7.76 146.0 4.055 177.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425429 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00472-688 5-Hydroxy-L-tryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CNC2=C1C=C(O)C=C2)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425429 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425429 SCANS=401 76.0 42.605 77.0 27.23 78.0 33.201 79.0 15.999 102.0 95.102 103.0 20.186 104.0 29.827 105.0 50.069 106.0 68.497 107.0 39.898 114.0 36.872 115.0 46.478 116.0 49.219 117.0 30.681 129.0 52.32 130.0 74.856 131.0 53.781 132.0 61.049 133.0 100.0 145.0 63.588 146.0 52.16 147.0 18.474 157.0 29.846 158.0 89.89 159.0 18.044 END IONS BEGIN IONS TITLE=CCMSLIB00000425430 PEPMASS=80.9646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00240-406 Sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425430 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425430 SCANS=402 53.282 12.247 54.152 100.0 54.525 54.099 80.382 10.429 81.253 53.08 81.75 39.32 END IONS BEGIN IONS TITLE=CCMSLIB00000425431 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00803-1146 Beta-N-Acetylglucosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 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-FMDGEEDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425431 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425431 SCANS=403 41.381 19.614 43.302 44.309 53.271 23.171 55.277 31.707 56.378 20.122 60.266 13.415 61.265 10.569 68.174 17.378 69.196 34.146 70.352 14.329 80.157 17.683 81.211 23.78 82.445 10.163 83.124 14.126 84.045 60.163 96.1 100.0 97.466 17.073 98.348 11.28 108.974 7.825 125.947 8.943 137.956 16.26 END IONS BEGIN IONS TITLE=CCMSLIB00000425433 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00927-1320 Valerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=NYZBWOSRZJKQAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425433 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425433 SCANS=405 41.667 100.0 55.557 3.984 57.536 89.011 73.379 4.275 76.325 12.5 85.366 12.981 END IONS BEGIN IONS TITLE=CCMSLIB00000425436 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00479-697 3-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425436 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425436 SCANS=408 42.098 19.271 54.222 12.326 55.323 12.5 56.369 3.168 68.01 42.361 81.024 17.882 82.953 4.601 95.093 100.0 96.374 25.0 108.999 3.689 END IONS BEGIN IONS TITLE=CCMSLIB00000425437 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00190-303 L-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425437 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425437 SCANS=409 41.655 10.96 43.564 50.725 45.48 54.71 85.653 6.975 86.845 7.971 87.679 24.638 89.153 100.0 89.792 8.333 END IONS BEGIN IONS TITLE=CCMSLIB00000425438 PEPMASS=171.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01460-1587 Diethylthiophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOP(O)(=S)OCC INCHI=InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) INCHIAUX=PKUWKAXTAVNIJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425438 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425438 SCANS=410 81.0 31.038 96.0 5.539 97.0 100.0 114.0 6.681 115.0 56.633 END IONS BEGIN IONS TITLE=CCMSLIB00000425439 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02835-2148 Danazol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3 INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425439 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425439 SCANS=411 69.96 16.851 76.964 23.531 90.971 100.0 92.983 19.977 119.379 11.22 120.273 18.572 END IONS BEGIN IONS TITLE=CCMSLIB00000425440 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00056-92 Beta-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(O)=O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425440 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425440 SCANS=412 43.207 8.09 45.143 100.0 72.157 7.17 88.342 11.503 89.888 44.785 END IONS BEGIN IONS TITLE=CCMSLIB00000425441 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00008-10 2-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425441 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425441 SCANS=413 45.59 36.923 57.508 93.846 103.272 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425442 PEPMASS=147.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00895-1264 Acetylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425442 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425442 SCANS=414 43.0 100.0 44.0 36.715 58.0 9.042 59.0 13.019 60.0 6.643 86.0 4.067 87.0 29.758 88.0 27.528 146.0 4.753 147.0 9.783 END IONS BEGIN IONS TITLE=CCMSLIB00000425443 PEPMASS=113.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00300-511 Uracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC=CC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425443 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425443 SCANS=415 40.322 47.531 42.343 31.481 43.389 25.617 44.38 7.407 53.081 11.574 68.017 39.815 70.086 100.0 95.857 81.481 112.835 31.79 END IONS BEGIN IONS TITLE=CCMSLIB00000425444 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00682-945 Indoxyl sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425444 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425444 SCANS=416 80.282 9.601 81.139 21.649 132.158 3.827 212.013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425445 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00894-1260 Vinylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC=C INCHI=InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) INCHIAUX=UKISAGFGRDHYFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425445 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425445 SCANS=417 62.03 8.287 68.99 100.0 89.92 88.335 END IONS BEGIN IONS TITLE=CCMSLIB00000425446 PEPMASS=91.0031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02329-2062 Oxalic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(O)=O INCHI=InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) INCHIAUX=MUBZPKHOEPUJKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425446 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425446 SCANS=418 52.7 69.4444464699 52.8 69.4444464699 55.0 49.9999927083 73.1 100.0 74.1 33.3333284722 END IONS BEGIN IONS TITLE=CCMSLIB00000425447 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00205-330 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425447 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425447 SCANS=419 51.0 22.122 77.0 100.0 78.0 19.667 79.0 13.187 END IONS BEGIN IONS TITLE=CCMSLIB00000425448 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00528-748 4,5-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CC(=O)NC(=O)N1 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) INCHIAUX=UFIVEPVSAGBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425448 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425448 SCANS=420 43.263 100.0 44.402 60.714 45.386 37.649 46.385 14.583 53.185 48.214 61.172 15.179 70.205 86.31 71.353 31.845 72.368 8.519 74.07 41.071 81.003 8.147 85.133 30.952 98.96 38.095 113.021 15.923 158.98 14.583 END IONS BEGIN IONS TITLE=CCMSLIB00000425449 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01878-1774 Thymol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=C(O)C=C(C)C=C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 INCHIAUX=MGSRCZKZVOBKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425449 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425449 SCANS=421 68.257 11.183 69.131 30.277 69.505 21.085 88.476 11.955 89.474 100.0 89.849 99.172 96.963 16.022 97.962 34.924 99.085 30.068 109.32 15.086 110.443 59.716 110.693 71.717 111.566 11.524 123.674 19.169 128.417 19.587 150.385 16.141 150.76 51.555 151.634 42.972 END IONS BEGIN IONS TITLE=CCMSLIB00000425450 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00792-1131 Sebacic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425450 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425450 SCANS=422 41.314 25.617 43.304 6.366 45.224 14.043 54.215 46.914 55.238 6.597 57.22 64.815 58.922 7.485 69.131 7.562 71.106 6.674 80.074 12.809 81.105 10.031 83.126 14.352 109.02 5.826 110.995 9.838 137.016 7.253 139.03 14.198 182.147 22.685 183.076 61.728 197.367 7.253 198.35 8.681 199.295 21.451 200.178 43.21 201.131 100.0 202.239 8.41 END IONS BEGIN IONS TITLE=CCMSLIB00000425451 PEPMASS=99.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03315-2241 Cyclohexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCCC1 INCHI=InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INCHIAUX=JHIVVAPYMSGYDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425451 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425451 SCANS=423 27.3 39.164 29.3 59.558 31.23 64.306 39.17 46.887 41.14 100.0 43.1 13.411 53.08 21.039 55.04 20.698 END IONS BEGIN IONS TITLE=CCMSLIB00000425452 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01138-1432 N-Acetylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425452 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425452 SCANS=424 41.479 21.196 41.73 19.569 43.366 40.422 43.617 28.581 56.198 75.394 56.701 56.496 62.992 10.041 83.499 32.129 84.38 100.0 84.505 76.969 129.171 10.247 END IONS BEGIN IONS TITLE=CCMSLIB00000425453 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00791-1126 L-Octanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 INCHIAUX=CXTATJFJDMJMIY-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425453 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425453 SCANS=425 60.455 16.633 85.267 79.681 127.205 7.072 144.219 1.917 229.098 31.873 288.201 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425454 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01926-1858 17a-Ethynylestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 INCHIAUX=BFPYWIDHMRZLRN-SLHNCBLASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425454 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425454 SCANS=426 119.043 29.605 161.312 52.632 173.576 39.474 184.505 100.0 186.503 52.632 188.51 77.632 198.651 47.368 216.014 55.921 237.938 45.395 238.859 45.395 245.652 30.263 251.157 50.0 278.791 53.947 END IONS BEGIN IONS TITLE=CCMSLIB00000425455 PEPMASS=149.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00227-378 Mevalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CCO)CC(O)=O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425455 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425455 SCANS=427 53.046 12.013 62.785 7.143 65.134 10.308 65.852 8.036 67.085 100.0 67.725 37.662 68.669 5.357 70.199 3.977 77.246 12.825 78.37 9.334 80.313 9.74 81.523 7.63 82.576 4.221 94.298 6.737 106.075 3.977 107.613 10.877 108.659 8.36 148.918 5.357 END IONS BEGIN IONS TITLE=CCMSLIB00000425456 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00267-464 Pyroglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CCC(=O)N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425456 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425456 SCANS=428 41.361 28.012 56.226 53.614 84.098 100.0 129.875 4.688 END IONS BEGIN IONS TITLE=CCMSLIB00000425457 PEPMASS=313.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02212-2034 Arachidic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) INCHIAUX=VKOBVWXKNCXXDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425457 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425457 SCANS=429 56.0 1.703 71.0 1.929 84.0 2.001 89.0 2.411 167.0 1.65 188.0 6.085 189.0 2.557 210.0 1.555 240.0 1.978 248.0 17.511 249.0 4.109 251.0 3.499 252.0 2.346 280.0 4.846 281.0 2.456 312.0 100.0 313.0 59.65 END IONS BEGIN IONS TITLE=CCMSLIB00000425458 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00446-652 N-Alpha-acetyllysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CCCCN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VEYYWZRYIYDQJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425458 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425458 SCANS=430 41.0 4.5 43.0 19.73 56.0 32.72 67.0 10.503 69.0 3.061 74.0 2.224 84.0 100.0 129.0 2.71 189.0 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00000425459 PEPMASS=786.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01248-1482 FAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425459 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425459 SCANS=431 135.0 16.345 136.0 12.428 347.0 48.086 348.0 49.803 349.0 19.353 438.0 7.322 439.0 100.0 440.0 78.954 END IONS BEGIN IONS TITLE=CCMSLIB00000425460 PEPMASS=115.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00176-282 Maleic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C/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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425460 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425460 SCANS=432 45.268 3.966 68.637 4.375 69.518 6.442 70.946 100.0 111.797 5.361 112.851 9.904 113.748 19.808 114.927 59.615 END IONS BEGIN IONS TITLE=CCMSLIB00000425461 PEPMASS=77.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01881-1781 Propylene glycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)CO INCHI=InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INCHIAUX=DNIAPMSPPWPWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425461 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425461 SCANS=433 19.141 24.287 26.188 77.184 29.774 62.661 31.257 78.48 32.493 60.589 33.73 48.66 39.788 47.624 41.766 100.0 43.497 56.7 44.238 67.072 45.351 65.254 45.722 75.627 59.074 74.591 74.9 22.99 76.754 46.849 78.238 91.96 146.614 28.697 END IONS BEGIN IONS TITLE=CCMSLIB00000425462 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00010-14 2-Methoxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 INCHIAUX=WHEUWNKSCXYKBU-QPWUGHHJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425462 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425462 SCANS=434 81.0 14.915 93.0 8.695 107.0 9.696 131.0 30.832 137.0 75.766 151.0 10.433 157.0 13.931 163.0 98.421 175.0 11.323 187.0 100.0 189.0 89.309 195.0 9.787 211.0 20.758 213.0 12.199 223.0 9.275 227.0 34.113 228.0 12.54 241.0 9.163 251.0 8.267 283.0 16.014 END IONS BEGIN IONS TITLE=CCMSLIB00000425463 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00484-702 Vanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425463 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425463 SCANS=435 107.953 100.0 151.804 5.878 166.791 1.674 END IONS BEGIN IONS TITLE=CCMSLIB00000425464 PEPMASS=45.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00990-1378 Acetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC=O INCHI=InChI=1S/C2H4O/c1-2-3/h2H,1H3 INCHIAUX=IKHGUXGNUITLKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425464 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425464 SCANS=436 26.776 19.394 29.909 17.515 30.661 54.056 44.071 36.948 45.199 65.607 45.826 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425465 PEPMASS=115.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00076-124 Dihydrouracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCNC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425465 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425465 SCANS=437 42.339 6.25 44.283 20.408 55.198 100.0 56.392 8.673 61.163 8.418 70.11 17.092 72.788 22.449 97.936 4.066 114.856 28.827 END IONS BEGIN IONS TITLE=CCMSLIB00000425466 PEPMASS=483.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00082-132 Cytidine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425466 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425466 SCANS=438 56.315 44.898 66.256 44.898 71.288 42.857 81.106 44.898 86.015 44.898 105.898 48.98 126.149 57.143 146.156 42.857 150.943 53.061 158.308 42.857 190.96 44.898 225.947 55.102 231.226 44.898 240.802 57.143 260.936 51.02 265.847 46.939 278.371 44.898 288.193 46.939 318.276 46.939 371.815 67.347 376.113 71.429 388.148 46.939 400.675 48.98 421.798 51.02 425.851 51.02 458.153 48.98 463.188 44.898 467.242 100.0 490.824 44.898 END IONS BEGIN IONS TITLE=CCMSLIB00000425467 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00725-1018 4-Hydroxyproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CN[C@@H](C1)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+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425467 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425467 SCANS=439 41.323 27.083 58.179 18.676 68.114 100.0 86.026 65.774 131.839 4.148 END IONS BEGIN IONS TITLE=CCMSLIB00000425468 PEPMASS=406.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01938-1891 Lisinopril [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425468 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425468 SCANS=440 83.851 100.0 84.592 76.471 200.281 12.027 245.878 40.336 246.55 32.563 END IONS BEGIN IONS TITLE=CCMSLIB00000425469 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00847-1195 Pelargonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCC(O)=O INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425469 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425469 SCANS=441 27.0 33.7 29.0 54.564 41.0 100.0 42.0 17.616 43.0 78.628 54.0 24.152 55.0 13.564 56.0 12.943 END IONS BEGIN IONS TITLE=CCMSLIB00000425470 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00821-1170 Phenylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) INCHIAUX=UTYVDVLMYQPLQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425470 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425470 SCANS=442 76.0 100.0 91.0 40.659 119.0 5.157 148.0 2.039 176.0 1.91 194.0 13.373 END IONS BEGIN IONS TITLE=CCMSLIB00000425471 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00490-707 Etiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-BNSUEQOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425471 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425471 SCANS=443 59.514 12.222 73.479 10.055 75.58 11.141 95.601 10.6 106.972 14.39 124.769 11.681 137.129 11.409 192.999 10.055 206.721 10.055 208.699 37.147 215.003 16.016 219.33 10.6 224.522 29.562 246.281 100.0 249.742 69.659 251.226 13.849 259.138 57.467 265.073 11.954 291.161 26.854 291.902 58.821 END IONS BEGIN IONS TITLE=CCMSLIB00000425472 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02107-2005 Phthalic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425472 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425472 SCANS=444 65.0 89.389 93.0 100.0 121.0 45.567 148.0 4.182 149.0 47.866 END IONS BEGIN IONS TITLE=CCMSLIB00000425473 PEPMASS=227.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00933-1329 Traumatic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC\C=C\C(O)=O INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425473 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425473 SCANS=445 56.23 86.962 68.35 85.256 90.22 45.697 92.09 47.403 104.71 43.651 127.88 50.813 157.55 100.0 196.83 80.482 END IONS BEGIN IONS TITLE=CCMSLIB00000425474 PEPMASS=81.0453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03361-2266 Pyrimidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1=CN=CN=C1 INCHI=InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H INCHIAUX=CZPWVGJYEJSRLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425474 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425474 SCANS=446 28.18 35.852 54.05 100.0 80.83 36.603 END IONS BEGIN IONS TITLE=CCMSLIB00000425475 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06483-2489 D-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425475 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425475 SCANS=447 69.96 18.4251453548 74.04 100.0 88.02 39.3062540396 END IONS BEGIN IONS TITLE=CCMSLIB00000425476 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00634-864 Citraconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425476 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425476 SCANS=448 41.691 15.625 85.326 100.0 129.166 17.292 END IONS BEGIN IONS TITLE=CCMSLIB00000425477 PEPMASS=111.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00617-832 2-Furoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CO1 INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425477 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425477 SCANS=449 41.266 32.813 49.194 43.304 65.122 4.074 67.065 100.0 110.938 7.199 END IONS BEGIN IONS TITLE=CCMSLIB00000425478 PEPMASS=100.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05843-2462 Allyl isothiocyanate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C=CCN=C=S INCHI=InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 INCHIAUX=ZOJBYZNEUISWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425478 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425478 SCANS=450 39.21 79.407 39.5 87.69 41.1 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425479 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00635-869 Succinylacetone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)CC(=O)CCC(O)=O INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425479 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425479 SCANS=451 43.18 12.991 98.86 10.345 140.83 13.685 158.49 10.766 158.69 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425480 PEPMASS=389.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00908-1295 5alpha-Cholestanol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QYIXCDOBOSTCEI-QCYZZNICSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425480 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425480 SCANS=452 46.0 35.952 212.0 35.503 356.0 36.425 387.0 62.506 388.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425481 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00121-175 Folic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425481 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425481 SCANS=453 294.42 27.663 294.76 83.346 295.53 20.569 441.37 28.021 441.8 77.355 442.54 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425482 PEPMASS=553.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03828-2344 D-Pantethine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425482 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425482 SCANS=454 127.0 6.779 128.0 4.578 129.0 3.535 130.0 2.218 145.0 17.766 146.0 17.646 147.0 2.929 216.0 6.418 217.0 5.198 274.0 14.661 275.0 100.0 276.0 18.758 277.0 79.035 278.0 2.104 END IONS BEGIN IONS TITLE=CCMSLIB00000425483 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00792-1130 Sebacic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425483 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425483 SCANS=455 54.246 5.505 57.22 70.861 69.162 9.147 71.152 7.74 80.152 8.278 83.095 9.52 111.073 29.139 137.086 19.868 139.069 49.007 182.998 100.0 200.67 30.629 END IONS BEGIN IONS TITLE=CCMSLIB00000425484 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01861-1738 3-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425484 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425484 SCANS=456 95.465 12.62 96.458 37.036 96.582 36.078 97.575 16.571 108.498 29.993 109.119 64.166 109.615 37.768 125.38 35.14 126.001 100.0 126.621 64.574 END IONS BEGIN IONS TITLE=CCMSLIB00000425485 PEPMASS=166.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02005-1942 Methionine sulfoxide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CS(=O)CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425485 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425485 SCANS=457 65.0 3.511 74.0 100.0 75.0 3.046 84.0 6.148 85.0 2.503 102.0 7.329 END IONS BEGIN IONS TITLE=CCMSLIB00000425486 PEPMASS=308.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05005-2437 Tolnaftate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425486 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425486 SCANS=458 90.0 20.122 91.0 7.066 106.0 3.821 107.0 2.696 119.0 87.437 120.0 31.702 122.0 3.796 147.0 100.0 148.0 28.366 163.0 10.808 164.0 9.021 179.0 6.185 180.0 2.858 307.0 2.939 END IONS BEGIN IONS TITLE=CCMSLIB00000425487 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06219-2476 13-cis-Retinoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- INCHIAUX=SHGAZHPCJJPHSC-XFYACQKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425487 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425487 SCANS=459 69.04 100.0 80.99 36.465 104.95 17.61 108.97 20.979 118.94 27.755 122.97 33.68 132.9 19.335 144.65 26.109 158.91 57.871 160.63 24.63 170.69 19.982 END IONS BEGIN IONS TITLE=CCMSLIB00000425488 PEPMASS=122.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04461-2389 Benzamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425488 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425488 SCANS=460 51.071 24.75 78.947 100.0 104.772 56.783 END IONS BEGIN IONS TITLE=CCMSLIB00000425489 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00453-662 Delta-Hexanolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CCCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=RZTOWFMDBDPERY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425489 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425489 SCANS=461 68.406 11.098 69.151 100.0 69.523 89.397 END IONS BEGIN IONS TITLE=CCMSLIB00000425490 PEPMASS=271.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01936-1885 Doxylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425490 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425490 SCANS=462 129.054 24.774 133.331 24.955 156.984 22.424 158.997 5.785 182.4 100.0 207.062 5.425 225.182 5.062 225.307 5.062 229.586 6.871 352.544 5.062 371.047 5.062 402.643 5.785 END IONS BEGIN IONS TITLE=CCMSLIB00000425491 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00034-58 Adenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1NC=N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425491 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425491 SCANS=463 55.215 4.109 65.135 5.15 67.141 15.741 82.079 5.035 92.039 39.12 94.045 12.847 108.993 4.745 118.954 100.0 135.887 35.648 END IONS BEGIN IONS TITLE=CCMSLIB00000425492 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03553-2330 Stachyose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425492 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425492 SCANS=464 58.0 11.065 59.0 8.509 70.0 20.647 71.0 9.356 86.0 27.094 87.0 17.016 88.0 100.0 89.0 88.299 90.0 4.517 100.0 43.766 101.0 25.273 106.0 11.607 107.0 5.597 112.0 18.775 113.0 10.451 118.0 37.401 119.0 18.152 124.0 7.009 130.0 7.104 131.0 4.245 142.0 16.254 143.0 10.901 148.0 5.945 160.0 17.892 161.0 7.383 178.0 63.107 179.0 37.27 180.0 4.433 202.0 8.988 203.0 4.957 220.0 18.633 221.0 10.388 382.0 53.997 383.0 42.645 384.0 9.707 END IONS BEGIN IONS TITLE=CCMSLIB00000425493 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00455-666 Allocystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSCC(N)C(O)=O)C(O)=O 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-ROLXFIACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425493 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425493 SCANS=465 56.253 5.315 88.082 100.0 133.95 23.014 END IONS BEGIN IONS TITLE=CCMSLIB00000425494 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00750-1073 3-Hydroxymandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(O)=O)C1=CC(O)=CC=C1 INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425494 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425494 SCANS=466 65.399 10.595 92.296 60.952 93.434 32.381 121.044 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425496 PEPMASS=138.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00699-974 1-Methylnicotinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+]1=CC=CC(=C1)C(N)=O INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425496 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425496 SCANS=468 39.0 19.573 41.0 27.578 42.0 14.91 51.0 35.894 52.0 50.893 53.0 44.763 65.0 52.942 66.0 44.452 67.0 26.386 78.0 100.0 79.0 60.741 92.0 42.547 93.0 34.335 94.0 17.722 END IONS BEGIN IONS TITLE=CCMSLIB00000425497 PEPMASS=492.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01532-1628 Deoxyadenosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 INCHI=InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=SUYVUBYJARFZHO-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425497 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425497 SCANS=469 80.0 7.625 135.0 100.0 136.0 53.471 393.0 10.048 394.0 6.42 491.0 97.107 492.0 59.102 END IONS BEGIN IONS TITLE=CCMSLIB00000425498 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04225-2373 2-Oxoarginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(=O)C(O)=O INCHI=InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) INCHIAUX=ARBHXJXXVVHMET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425498 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425498 SCANS=470 132.46 23.422 132.66 100.0 173.46 16.52 173.56 33.707 END IONS BEGIN IONS TITLE=CCMSLIB00000425499 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03966-2353 Selenomethionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[Se]CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425499 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425499 SCANS=471 53.0 2.42 56.0 100.0 74.0 19.045 83.0 3.367 84.0 5.466 85.0 2.658 102.0 8.177 109.0 52.274 135.0 7.658 152.0 5.152 181.0 3.64 END IONS BEGIN IONS TITLE=CCMSLIB00000425500 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03290-2231 Gulonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(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-KKQCNMDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425500 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425500 SCANS=472 40.0 60.0 55.0 71.0 71.0 75.795 81.0 74.483 95.0 69.427 96.0 62.26 113.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425501 PEPMASS=139.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00301-515 Urocanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CNC=N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425501 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425501 SCANS=473 41.289 26.115 42.405 5.414 52.137 5.812 66.075 83.439 68.065 48.408 93.01 100.0 94.392 6.051 120.893 4.777 END IONS BEGIN IONS TITLE=CCMSLIB00000425502 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02210-2032 2-Phenylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) INCHIAUX=ZGUNAGUHMKGQNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425502 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425502 SCANS=474 76.0 15.72 78.0 100.0 79.0 7.357 106.0 13.197 END IONS BEGIN IONS TITLE=CCMSLIB00000425503 PEPMASS=170.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00370-585 2-Amino-3-phosphonopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=LBTABPSJONFLPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425503 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425503 SCANS=475 42.0 5.367 43.0 16.613 44.0 8.127 47.0 3.934 79.0 26.387 80.0 100.0 81.0 7.745 106.0 32.885 124.0 6.146 END IONS BEGIN IONS TITLE=CCMSLIB00000425504 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00398-608 3-Oxoadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(=O)CC(O)=O INCHI=InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) INCHIAUX=RTGHRDFWYQHVFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425504 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425504 SCANS=476 114.49 15.268 115.24 16.035 124.43 21.341 125.19 22.997 142.19 11.618 143.16 26.165 160.34 46.443 160.91 100.0 161.51 44.743 END IONS BEGIN IONS TITLE=CCMSLIB00000425505 PEPMASS=127.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02128-2015 2,4-Diamino-6-hydroxypyrimidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC(=O)N=C(N)N1 INCHI=InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) INCHIAUX=SWELIMKTDYHAOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425505 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425505 SCANS=477 68.0 100.0 85.0 4.608 127.0 3.033 END IONS BEGIN IONS TITLE=CCMSLIB00000425506 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03070-2190 Shikimic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425506 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425506 SCANS=478 61.0 14.555 70.0 4.732 73.0 6.431 85.0 8.179 88.0 100.0 116.0 4.671 125.0 4.854 129.0 8.243 END IONS BEGIN IONS TITLE=CCMSLIB00000425507 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00267-465 Pyroglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CCC(=O)N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425507 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425507 SCANS=479 41.337 47.348 44.249 15.909 56.132 100.0 57.451 6.723 84.075 95.455 130.031 13.92 END IONS BEGIN IONS TITLE=CCMSLIB00000425508 PEPMASS=169.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00289-491 Uric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(N1)C(=O)NC(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425508 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425508 SCANS=480 43.328 74.02 44.381 24.51 53.208 100.0 55.214 56.373 68.147 23.529 69.122 84.804 70.152 61.765 80.081 10.049 95.997 81.863 97.862 14.216 125.833 8.701 151.231 8.946 152.082 10.049 168.174 9.926 169.017 27.451 END IONS BEGIN IONS TITLE=CCMSLIB00000425509 PEPMASS=786.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00593-820 PC(18:1(9Z)/18:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC INCHI=InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21- INCHIAUX=SNKAWJBJQDLSFF-YEUCEMRASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425509 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425509 SCANS=481 85.0 0.861 86.0 0.561 183.0 100.0 184.0 41.909 185.0 3.332 785.0 1.164 786.0 5.57 787.0 6.489 END IONS BEGIN IONS TITLE=CCMSLIB00000425510 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01078-1419 Mannose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425510 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425510 SCANS=482 69.0 46.965 73.0 5.466 81.0 32.122 85.0 47.195 97.0 6.57 98.0 5.993 99.0 100.0 109.0 61.937 127.0 26.218 END IONS BEGIN IONS TITLE=CCMSLIB00000425512 PEPMASS=384.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01542-1639 N-Acetyllactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O INCHI=InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1 INCHIAUX=KFEUJDWYNGMDBV-LODBTCKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425512 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425512 SCANS=484 61.0 14.593 69.0 7.517 81.0 6.447 84.0 72.877 85.0 15.306 96.0 36.787 97.0 9.03 98.0 12.926 126.0 38.153 138.0 100.0 139.0 6.833 144.0 16.992 END IONS BEGIN IONS TITLE=CCMSLIB00000425513 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02096-1999 3-Indolebutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425513 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425513 SCANS=485 168.0 4.431 186.0 100.0 204.0 87.254 END IONS BEGIN IONS TITLE=CCMSLIB00000425514 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05794-2446 Quercetin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425514 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425514 SCANS=486 68.0 5.336 92.0 4.266 108.0 4.511 110.0 8.797 120.0 7.041 121.0 4.653 136.0 27.72 137.0 13.872 148.0 5.02 152.0 30.624 153.0 16.222 162.0 5.84 164.0 27.245 165.0 10.638 172.0 4.958 182.0 4.156 186.0 3.729 200.0 13.885 201.0 8.859 228.0 33.479 229.0 21.28 246.0 3.918 256.0 19.451 257.0 10.151 273.0 6.048 274.0 5.643 284.0 8.794 302.0 100.0 303.0 51.687 END IONS BEGIN IONS TITLE=CCMSLIB00000425515 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00718-1007 Isovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)=O INCHI=InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) INCHIAUX=GWYFCOCPABKNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425515 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425515 SCANS=487 38.0 14.917 39.0 23.306 40.0 50.315 41.0 100.0 42.0 73.288 43.0 88.841 44.0 11.659 45.0 10.501 54.0 26.672 55.0 17.481 72.0 17.732 101.0 10.359 102.0 21.997 103.0 11.405 END IONS BEGIN IONS TITLE=CCMSLIB00000425516 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01900-1817 Ribonolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 INCHIAUX=CUOKHACJLGPRHD-BXXZVTAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425516 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425516 SCANS=488 67.259 15.651 67.508 11.301 76.494 10.405 77.118 28.305 77.618 18.001 102.455 43.528 103.079 100.0 103.578 79.611 130.414 12.197 131.412 21.47 END IONS BEGIN IONS TITLE=CCMSLIB00000425517 PEPMASS=202.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00832-1183 Capryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425517 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425517 SCANS=489 52.125 8.258 61.283 12.763 67.682 100.0 69.815 32.282 71.571 29.279 77.97 44.595 79.35 26.276 80.103 43.243 81.859 46.096 84.118 13.363 90.265 30.33 91.896 7.057 97.041 9.76 97.542 57.357 98.797 16.967 101.306 36.486 105.071 59.009 106.325 25.676 106.953 35.586 119.5 23.123 120.503 19.67 171.323 19.369 203.448 75.676 239.467 7.357 254.277 6.907 274.861 7.057 END IONS BEGIN IONS TITLE=CCMSLIB00000425518 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00707-991 4-Hydroxyphenylpyruvic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425518 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425518 SCANS=490 77.082 3.765 92.139 3.125 104.785 3.953 105.613 8.584 106.666 100.0 116.956 5.309 131.992 4.631 132.882 6.551 133.928 43.976 135.169 4.029 177.371 2.786 178.277 10.693 179.066 15.663 END IONS BEGIN IONS TITLE=CCMSLIB00000425519 PEPMASS=157.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00544-766 5-Hydroxymethyl-4-methyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CO)C(=O)NC(=O)N1 INCHI=InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11) INCHIAUX=XBAVGYMDOXCWQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425519 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425519 SCANS=491 42.319 100.0 53.272 3.004 55.208 32.524 68.191 2.306 70.096 2.913 96.087 15.473 138.172 3.535 139.116 7.524 END IONS BEGIN IONS TITLE=CCMSLIB00000425520 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00158-247 L-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425520 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425520 SCANS=492 65.129 31.959 77.055 65.206 79.069 4.124 91.004 100.0 94.884 15.593 106.945 22.68 118.905 8.054 END IONS BEGIN IONS TITLE=CCMSLIB00000425521 PEPMASS=185.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01866-1748 3,4-Dihydroxymandelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(O)=O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425521 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425521 SCANS=493 42.254 25.072 43.999 13.529 58.454 15.877 59.327 22.529 72.536 43.951 81.509 35.245 83.378 15.094 84.126 26.05 98.458 33.388 98.582 19.202 101.075 17.247 103.318 42.386 107.68 18.419 109.799 22.823 111.918 24.583 112.79 26.637 123.259 32.507 123.508 15.388 125.627 18.419 128.244 23.996 128.867 10.888 140.957 22.04 156.661 19.984 160.899 100.0 185.703 21.942 END IONS BEGIN IONS TITLE=CCMSLIB00000425522 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00512-739 N-Acetyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425522 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425522 SCANS=494 76.0 52.209 77.0 23.89 78.0 13.909 79.0 6.776 90.0 19.466 91.0 9.424 92.0 13.452 93.0 7.471 102.0 100.0 103.0 57.371 119.0 66.397 120.0 30.681 END IONS BEGIN IONS TITLE=CCMSLIB00000425524 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00403-612 2-Hydroxyadenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(O)=NC2=C1NC=N2 INCHI=InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=DRAVOWXCEBXPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425524 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425524 SCANS=496 134.0 10.327 135.0 2.884 151.0 100.0 152.0 34.984 END IONS BEGIN IONS TITLE=CCMSLIB00000425526 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00345-555 3-Hydroxyadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCC(O)=O)CC(O)=O INCHI=InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=YVOMYDHIQVMMTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425526 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425526 SCANS=498 84.0 12.116 98.0 9.25 104.0 18.998 126.0 21.17 144.0 100.0 145.0 22.041 162.0 43.288 163.0 18.295 END IONS BEGIN IONS TITLE=CCMSLIB00000425527 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00900-1277 Ergocalciferol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C INCHI=InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425527 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425527 SCANS=499 57.0 2.087 68.0 2.979 82.0 2.067 106.0 3.249 107.0 2.404 120.0 2.294 124.0 4.147 125.0 3.367 134.0 3.796 136.0 2.517 149.0 1.936 158.0 2.936 162.0 2.039 164.0 2.015 175.0 2.027 177.0 2.094 185.0 1.934 186.0 2.921 188.0 1.91 200.0 2.855 215.0 2.29 218.0 2.075 238.0 3.764 244.0 4.904 249.0 2.165 252.0 2.483 254.0 2.533 256.0 2.387 257.0 1.957 270.0 9.568 271.0 3.433 273.0 3.855 284.0 3.712 285.0 2.519 294.0 3.76 312.0 2.472 327.0 2.192 379.0 12.447 396.0 97.184 397.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425529 PEPMASS=262.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04987-2426 Alpha-Aspartyl-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O INCHI=InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1 INCHIAUX=OAMLVOVXNKILLQ-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425529 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425529 SCANS=501 43.0 6.323 56.0 9.492 67.0 3.792 70.0 18.505 84.0 100.0 88.0 6.436 END IONS BEGIN IONS TITLE=CCMSLIB00000425530 PEPMASS=415.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00852-1204 Beta-Sitosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C INCHI=InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=KZJWDPNRJALLNS-VJSFXXLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425530 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425530 SCANS=502 43.319 48.592 55.222 35.563 57.189 60.563 67.079 30.282 69.109 50.0 71.138 25.352 79.139 28.521 81.067 100.0 82.995 33.979 85.001 20.951 91.051 33.275 93.049 55.634 95.079 64.085 97.031 37.148 105.024 52.113 107.031 53.521 109.076 54.225 119.053 45.775 121.052 35.915 122.871 19.894 128.937 17.43 131.115 31.69 132.973 49.296 135.05 26.937 143.138 26.585 144.895 48.592 147.042 31.338 155.114 22.711 156.941 54.93 158.753 38.38 160.674 21.655 168.903 23.239 170.988 30.282 172.987 30.282 174.806 17.606 182.934 24.824 185.003 16.549 195.131 17.254 197.036 22.007 198.785 16.549 210.888 20.775 END IONS BEGIN IONS TITLE=CCMSLIB00000425531 PEPMASS=62.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00149-225 Ethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCO INCHI=InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 INCHIAUX=HZAXFHJVJLSVMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425531 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425531 SCANS=503 27.0 20.027 29.0 14.435 44.0 35.999 45.0 34.705 61.0 12.627 62.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425532 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00701-978 Hexanoylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425532 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425532 SCANS=504 43.648 5.361 71.426 35.556 76.344 100.0 99.301 48.444 174.148 3.778 END IONS BEGIN IONS TITLE=CCMSLIB00000425533 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00546-767 Epietiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-XRJZGPCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425533 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425533 SCANS=505 80.3 5.911 81.405 8.195 81.528 6.039 104.97 9.466 106.32 5.615 106.934 6.411 121.171 10.595 122.89 13.201 131.114 9.62 134.428 8.554 134.919 21.017 135.532 11.75 137.251 6.642 138.846 12.97 139.583 8.67 144.984 12.084 147.07 10.66 147.684 6.937 158.977 7.656 161.432 6.796 172.971 13.252 179.108 6.668 186.842 9.196 188.561 14.767 198.381 19.9 198.75 20.774 199.732 8.708 201.45 10.852 202.801 5.68 212.867 5.526 215.077 31.375 215.691 8.683 227.231 5.127 254.486 46.289 255.346 100.0 255.591 53.555 271.43 7.425 272.167 9.119 273.272 32.865 273.763 25.137 291.444 10.891 291.567 10.12 END IONS BEGIN IONS TITLE=CCMSLIB00000425534 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00008-12 2-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425534 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425534 SCANS=506 45.426 100.0 55.553 10.053 57.423 59.788 100.426 8.466 101.393 17.196 102.243 23.016 103.233 88.889 END IONS BEGIN IONS TITLE=CCMSLIB00000425535 PEPMASS=308.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01202-1463 dCMP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425535 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425535 SCANS=507 81.0 4.333 112.0 100.0 308.0 1.642 END IONS BEGIN IONS TITLE=CCMSLIB00000425536 PEPMASS=316.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00651-888 Decanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 INCHIAUX=LZOSYCMHQXPBFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425536 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425536 SCANS=508 60.475 14.216 85.28 70.196 144.187 1.618 155.211 7.549 257.192 23.922 316.288 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425537 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB61185-837 2-Pentendioate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC=CC(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425537 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425537 SCANS=509 41.317 16.447 85.036 100.0 128.921 2.237 END IONS BEGIN IONS TITLE=CCMSLIB00000425538 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00742-1054 Homocysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCS)C(O)=O INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425538 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425538 SCANS=510 44.359 22.283 47.224 35.217 56.226 100.0 73.129 19.891 90.024 40.0 135.911 6.005 END IONS BEGIN IONS TITLE=CCMSLIB00000425540 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03364-2268 Quinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=CC(=O)C=C1 INCHI=InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INCHIAUX=AZQWKYJCGOJGHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425540 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425540 SCANS=512 66.0 15.234 67.0 7.034 76.0 16.68 77.0 8.013 78.0 9.193 79.0 9.893 80.0 14.794 81.0 10.814 90.0 6.655 93.0 21.995 94.0 7.025 108.0 100.0 109.0 48.754 END IONS BEGIN IONS TITLE=CCMSLIB00000425541 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00870-1223 Histamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425541 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425541 SCANS=513 83.047 8.26 95.04 100.0 111.998 76.652 END IONS BEGIN IONS TITLE=CCMSLIB00000425542 PEPMASS=555.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00548-770 TG(10:0/10:0/10:0)[iso] [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC INCHI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 INCHIAUX=LADGBHLMCUINGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425542 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425542 SCANS=514 477.0 35.467 555.0 100.0 556.0 66.454 END IONS BEGIN IONS TITLE=CCMSLIB00000425543 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00167-263 L-Threonine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](N)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425543 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425543 SCANS=515 56.222 27.116 74.101 100.0 84.06 9.127 102.013 26.852 119.959 28.307 END IONS BEGIN IONS TITLE=CCMSLIB00000425544 PEPMASS=178.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01015-1387 N-Formyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@@H](NC=O)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425544 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425544 SCANS=516 56.11 10.885 103.94 75.117 129.49 8.192 129.87 100.0 132.79 11.004 149.88 37.592 END IONS BEGIN IONS TITLE=CCMSLIB00000425545 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01316-1516 6-Phosphogluconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425545 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425545 SCANS=517 78.0 6.808 79.0 4.713 96.0 42.257 97.0 23.63 176.0 5.342 177.0 3.515 256.0 7.847 257.0 3.305 274.0 100.0 275.0 19.434 END IONS BEGIN IONS TITLE=CCMSLIB00000425546 PEPMASS=121.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02649-2120 Erythrose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1COC(O)[C@@H]1O INCHI=InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1 INCHIAUX=FMAORJIQYMIRHF-HERZVMAMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425546 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425546 SCANS=518 42.0 95.308 43.0 47.728 64.0 36.978 65.0 41.079 76.0 100.0 77.0 67.935 90.0 51.238 END IONS BEGIN IONS TITLE=CCMSLIB00000425547 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00303-516 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425547 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425547 SCANS=519 91.105 3.594 115.066 8.938 117.049 42.5 127.075 19.0 128.246 3.25 132.017 7.25 161.001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425548 PEPMASS=190.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00679-942 Homocitrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=O)C(O)=O INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425548 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425548 SCANS=520 84.144 23.933 127.093 28.049 129.919 2.782 144.114 7.088 147.05 4.421 173.012 100.0 190.012 42.073 END IONS BEGIN IONS TITLE=CCMSLIB00000425549 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01311-1514 D-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=JVTAAEKCZFNVCJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425549 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425549 SCANS=521 17.0 48.72 41.0 10.484 43.0 100.0 45.0 80.617 87.0 9.944 88.0 25.946 89.0 84.828 END IONS BEGIN IONS TITLE=CCMSLIB00000425550 PEPMASS=489.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01413-1566 Citicoline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425550 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425550 SCANS=522 112.0 1.87 184.0 55.803 185.0 29.763 226.0 3.532 227.0 5.194 246.0 2.625 247.0 2.088 264.0 100.0 265.0 32.954 280.0 1.7 281.0 5.181 360.0 5.027 361.0 7.819 379.0 2.274 END IONS BEGIN IONS TITLE=CCMSLIB00000425551 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00660-902 D-Fructose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 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-ARQDHWQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425551 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425551 SCANS=523 41.0 22.867 45.0 47.956 57.0 10.72 59.0 11.557 61.0 39.667 71.0 10.174 72.0 9.113 73.0 100.0 75.0 34.965 79.0 9.479 84.0 13.161 85.0 81.002 87.0 18.594 89.0 28.369 93.0 16.143 99.0 11.724 103.0 20.963 116.0 17.618 117.0 51.843 121.0 10.306 148.0 10.842 149.0 19.643 181.0 8.82 END IONS BEGIN IONS TITLE=CCMSLIB00000425553 PEPMASS=244.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00089-140 Cytidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425553 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425553 SCANS=525 55.228 3.384 57.218 5.366 69.092 14.878 94.769 49.268 111.984 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425554 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06088-2470 Scyllitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+ INCHIAUX=CDAISMWEOUEBRE-NIPYSYMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425554 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425554 SCANS=526 54.85 77.257 80.95 37.987 95.48 38.249 95.71 94.642 98.49 41.708 98.66 100.0 139.55 45.465 END IONS BEGIN IONS TITLE=CCMSLIB00000425555 PEPMASS=91.0759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03156-2205 2,3-Butanediol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)O INCHI=InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 INCHIAUX=OWBTYPJTUOEWEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425555 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425555 SCANS=527 23.0 17.302 38.0 64.225 39.0 100.0 40.0 15.61 41.0 11.577 50.0 37.88 51.0 13.978 62.0 42.72 63.0 16.497 64.0 45.929 65.0 28.161 89.0 11.062 90.0 32.241 91.0 11.685 END IONS BEGIN IONS TITLE=CCMSLIB00000425556 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00953-1346 Suberylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425556 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425556 SCANS=528 55.0 43.739 69.0 26.393 76.0 7.36 83.0 100.0 84.0 7.577 111.0 20.708 157.0 10.499 END IONS BEGIN IONS TITLE=CCMSLIB00000425557 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02917-2160 D-Xylitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)C(O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425557 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425557 SCANS=529 61.0 8.0286281179 69.0 90.765542328 71.0 43.1216931217 72.0 7.2420634921 73.0 37.2933201058 87.0 9.0655706727 99.0 72.4903155707 117.0 100.0 135.0 53.7970049131 153.0 43.2338907785 END IONS BEGIN IONS TITLE=CCMSLIB00000425558 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00628-855 Epitestosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425558 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425558 SCANS=530 97.243 8.712 109.197 4.83 171.121 1.054 175.124 1.314 189.101 0.994 253.169 3.788 271.207 3.504 289.255 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425559 PEPMASS=537.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00561-783 B-Carotene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C INCHI=InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHIAUX=OENHQHLEOONYIE-JLTXGRSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425559 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425559 SCANS=531 55.023 14.503 70.501 11.45 75.498 12.211 75.619 12.211 77.813 10.685 84.76 10.685 86.466 11.45 91.342 12.977 94.754 10.685 104.139 10.685 106.821 13.737 110.111 18.317 114.134 11.45 116.206 10.685 119.74 11.45 122.422 11.45 123.031 11.45 125.591 16.029 128.882 11.45 134.733 13.737 140.462 11.45 140.584 12.211 143.875 10.685 146.556 18.317 149.969 11.45 158.746 13.737 177.518 10.685 183.491 11.45 195.682 13.737 201.899 19.082 203.362 12.211 208.97 10.685 213.968 13.737 214.334 13.737 223.843 11.45 226.038 10.685 226.525 12.211 235.303 10.685 238.107 12.211 238.717 12.211 241.521 11.45 241.643 11.45 243.593 10.685 246.885 12.211 250.787 10.685 250.909 10.685 253.591 17.556 256.761 11.45 263.954 10.685 268.953 11.45 269.563 10.685 275.049 10.685 277.244 11.45 281.146 12.977 287.73 10.685 290.534 10.685 298.094 11.45 306.02 11.45 313.214 13.737 318.091 11.45 318.579 12.211 324.676 10.685 336.382 12.211 336.504 12.977 336.748 12.977 339.43 10.685 339.552 12.977 342.357 12.977 348.454 10.685 348.942 10.685 360.649 19.082 366.624 11.45 377.355 11.45 378.209 11.45 380.282 10.685 383.209 12.211 384.185 12.977 385.404 10.685 391.38 13.737 396.258 10.685 397.478 14.503 403.697 11.45 409.673 12.211 410.649 12.211 415.771 12.977 425.528 11.45 431.26 10.685 433.455 12.211 434.431 11.45 437.236 10.685 443.334 12.211 446.627 12.977 449.31 11.45 451.018 10.685 452.603 12.977 461.507 11.45 467.483 10.685 469.19 14.503 476.874 10.685 479.07 10.685 486.754 10.685 495.78 12.977 497.609 100.0 516.637 10.685 520.418 10.685 520.54 10.685 521.15 10.685 522.736 11.45 526.639 14.503 538.227 12.211 538.836 11.45 541.032 13.737 544.203 12.211 550.79 12.977 553.718 10.685 556.279 13.737 556.889 11.45 562.5 12.211 568.843 10.685 569.087 10.685 572.502 11.45 573.966 12.211 574.576 13.737 576.772 12.211 583.969 11.45 585.554 12.211 588.848 13.737 END IONS BEGIN IONS TITLE=CCMSLIB00000425560 PEPMASS=119.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02362-2084 2,4-Diaminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(N)C(O)=O INCHI=InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8) INCHIAUX=OGNSCSPNOLGXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425560 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425560 SCANS=532 44.0 42.331 46.0 7.994 56.0 100.0 74.0 29.357 84.0 5.362 102.0 5.559 END IONS BEGIN IONS TITLE=CCMSLIB00000425561 PEPMASS=143.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00482-699 Caprylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(O)=O INCHI=InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHIAUX=WWZKQHOCKIZLMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425561 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425561 SCANS=533 45.602 7.237 54.53 13.158 58.496 2.775 71.408 5.428 80.331 3.906 123.219 2.529 125.246 4.729 140.899 4.646 141.711 8.059 143.224 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425562 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00663-906 Glucaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425562 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425562 SCANS=534 59.465 2.0522601564 85.349 45.8954796872 89.247 2.4260919321 121.27 2.3784093076 129.21 2.4489795918 133.125 3.3339691017 191.08 18.3768834637 209.071 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425563 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01476-1596 3-Hydroxyanthranilic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=C(O)C=CC=C1C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425563 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425563 SCANS=535 80.0 100.0 108.0 29.299 136.0 18.048 END IONS BEGIN IONS TITLE=CCMSLIB00000425564 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00468-681 Biopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425564 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425564 SCANS=536 43.323 11.087 80.147 12.283 105.075 4.375 107.839 12.065 122.025 11.196 123.946 20.109 129.989 4.538 132.269 4.946 132.948 16.739 134.393 6.332 135.291 6.087 146.995 28.696 148.947 16.739 159.323 6.005 160.346 7.065 161.143 7.283 164.602 11.304 174.94 24.783 177.134 100.0 178.204 30.87 184.919 12.717 191.26 9.13 192.056 35.652 193.478 26.196 194.251 8.37 202.013 7.609 219.927 11.087 237.552 5.217 END IONS BEGIN IONS TITLE=CCMSLIB00000425565 PEPMASS=165.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01955-1910 3-Phenylbutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) INCHIAUX=ZZEWMYILWXCRHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425565 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425565 SCANS=537 50.0 12.976 76.0 100.0 77.0 45.674 78.0 49.459 79.0 16.78 90.0 12.841 102.0 24.149 103.0 13.877 104.0 32.891 105.0 17.606 END IONS BEGIN IONS TITLE=CCMSLIB00000425566 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00694-964 L-2-Hydroxyglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](CCC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=HWXBTNAVRSUOJR-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425566 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425566 SCANS=538 73.0 13.56 85.0 14.5 87.0 16.965 93.0 8.39 99.0 7.913 101.0 9.564 103.0 4.906 104.0 5.183 105.0 70.267 116.0 5.288 117.0 58.114 119.0 8.537 121.0 16.171 131.0 14.521 148.0 7.146 149.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425567 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00725-1019 4-Hydroxyproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CN[C@@H](C1)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+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425567 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425567 SCANS=539 41.323 83.333 42.493 6.315 43.383 7.227 58.14 23.438 68.082 100.0 85.971 22.917 131.925 8.138 END IONS BEGIN IONS TITLE=CCMSLIB00000425568 PEPMASS=788.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01197-1457 FADH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1 INCHI=InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 INCHIAUX=YPZRHBJKEMOYQH-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425568 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425568 SCANS=540 347.0 11.814 348.0 12.746 439.0 23.589 440.0 17.14 786.0 100.0 787.0 64.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425569 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00512-737 N-Acetyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425569 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425569 SCANS=541 119.0 100.0 120.0 40.617 161.0 66.789 162.0 35.059 165.0 91.724 166.0 40.178 207.0 9.562 END IONS BEGIN IONS TITLE=CCMSLIB00000425570 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00152-234 Gentisic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425570 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425570 SCANS=542 53.253 9.248 81.053 5.64 108.072 100.0 152.744 2.515 END IONS BEGIN IONS TITLE=CCMSLIB00000425571 PEPMASS=786.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01248-1481 FAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425571 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425571 SCANS=543 347.0 11.814 348.0 12.746 439.0 23.589 440.0 17.14 786.0 100.0 787.0 64.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425572 PEPMASS=150.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00696-969 L-Methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425572 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425572 SCANS=544 56.211 26.408 61.135 5.568 74.115 4.291 102.02 18.926 104.01 100.0 132.918 75.704 149.907 66.549 END IONS BEGIN IONS TITLE=CCMSLIB00000425573 PEPMASS=80.9646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00240-408 Sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425573 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425573 SCANS=545 53.406 74.932 54.649 100.0 56.762 24.769 60.119 25.802 68.199 28.546 73.172 33.696 91.198 24.429 98.16 27.867 100.149 27.174 124.144 27.514 128.122 27.867 131.106 25.462 133.095 26.141 END IONS BEGIN IONS TITLE=CCMSLIB00000425574 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00210-340 Pantothenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)C(O)C(=O)NCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425574 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425574 SCANS=546 72.135 3.51 90.074 41.096 103.056 2.215 115.984 4.152 183.969 11.301 201.961 23.116 219.962 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425575 PEPMASS=110.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00965-1370 Hypotaurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS(O)=O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425575 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425575 SCANS=547 63.0 7.911 65.0 100.0 92.0 12.774 93.0 4.133 109.0 13.362 110.0 30.53 END IONS BEGIN IONS TITLE=CCMSLIB00000425576 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05785-2444 Indole-3-carbinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425576 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425576 SCANS=548 50.0 15.454 64.0 100.0 65.0 19.685 76.0 32.68 77.0 32.643 91.0 16.055 END IONS BEGIN IONS TITLE=CCMSLIB00000425578 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00440-642 3-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=CC(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425578 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425578 SCANS=550 41.64 9.0 65.426 100.0 79.369 18.75 107.121 93.0 107.643 3.266 END IONS BEGIN IONS TITLE=CCMSLIB00000425579 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00703-982 Mandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](C(O)=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425579 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425579 SCANS=551 77.051 100.0 105.011 19.982 106.916 100.0 148.885 6.162 150.751 85.563 END IONS BEGIN IONS TITLE=CCMSLIB00000425580 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01370-1538 Diaminopimelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425580 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425580 SCANS=552 82.0 5.405 128.0 100.0 145.0 4.524 173.0 32.059 174.0 4.577 191.0 60.585 END IONS BEGIN IONS TITLE=CCMSLIB00000425582 PEPMASS=178.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01015-1389 N-Formyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@@H](NC=O)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425582 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425582 SCANS=554 28.37 15.577 56.15 13.63 61.03 100.0 84.25 8.042 END IONS BEGIN IONS TITLE=CCMSLIB00000425584 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00491-712 3-Methyl-2-oxovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425584 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425584 SCANS=556 68.0 94.276 72.0 95.453 77.0 98.724 83.0 90.776 92.0 93.53 98.0 92.1 99.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425585 PEPMASS=159.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00711-994 Hydroxyoctanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(O)C(O)=O INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425585 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425585 SCANS=557 45.58 100.0 55.528 26.503 73.404 3.757 84.246 6.455 85.368 6.284 109.279 4.611 111.29 23.087 113.271 74.863 159.18 4.406 END IONS BEGIN IONS TITLE=CCMSLIB00000425587 PEPMASS=145.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00208-339 Oxoglutaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(=O)C(O)=O INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425587 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425587 SCANS=559 45.203 12.302 55.192 38.69 57.112 100.0 73.041 26.19 99.267 5.456 100.188 13.095 101.016 45.437 142.055 6.548 143.054 11.359 143.968 23.611 144.991 64.286 END IONS BEGIN IONS TITLE=CCMSLIB00000425588 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00532-753 Acetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425588 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425588 SCANS=560 43.26 100.0 48.233 3.09 76.027 31.389 117.869 10.833 END IONS BEGIN IONS TITLE=CCMSLIB00000425589 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01858-1730 p-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=C(O)C=C1 INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425589 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425589 SCANS=561 39.0 12.241 40.0 17.554 41.0 11.429 54.0 10.711 64.0 63.933 65.0 54.568 66.0 19.542 76.0 19.517 77.0 9.264 78.0 19.187 79.0 9.421 80.0 9.312 90.0 17.15 91.0 9.737 92.0 9.994 93.0 100.0 94.0 34.284 106.0 10.018 108.0 10.724 END IONS BEGIN IONS TITLE=CCMSLIB00000425590 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00745-1059 Homocarnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O INCHI=InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 INCHIAUX=CCLQKVKJOGVQLU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425590 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425590 SCANS=562 86.073 5.294 95.09 2.083 110.056 20.588 155.966 100.0 223.043 9.412 223.636 2.696 240.981 12.745 END IONS BEGIN IONS TITLE=CCMSLIB00000425591 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01857-1727 1,3-Dimethyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) INCHIAUX=OTSBKHHWSQYEHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425591 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425591 SCANS=563 57.017 20.656 57.518 17.877 67.291 16.281 68.042 50.234 69.421 13.957 70.423 27.946 70.924 64.817 71.551 75.528 77.815 13.911 79.194 22.024 79.569 14.914 83.579 13.136 92.475 19.563 94.48 33.871 95.106 42.486 95.983 25.578 96.735 15.233 104.504 13.227 106.759 39.205 109.516 13.547 112.398 28.176 113.4 100.0 113.526 25.214 119.415 18.468 128.186 13.638 137.083 40.161 137.71 49.548 155.379 14.64 155.504 16.828 165.028 33.416 169.539 27.946 178.938 15.826 180.943 24.439 194.478 15.051 194.854 20.018 196.233 27.491 197.36 21.203 END IONS BEGIN IONS TITLE=CCMSLIB00000425592 PEPMASS=287.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00343-553 2-Hydroxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 INCHIAUX=SWINWPBPEKHUOD-JPVZDGGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425592 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425592 SCANS=564 81.095 57.778 125.623 77.037 146.972 100.0 148.424 57.037 150.211 32.593 153.427 46.667 179.22 51.852 218.856 60.741 253.32 32.593 END IONS BEGIN IONS TITLE=CCMSLIB00000425593 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03966-2352 Selenomethionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[Se]CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425593 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425593 SCANS=565 56.0 18.176 74.0 3.09 102.0 14.198 109.0 5.668 135.0 2.708 152.0 41.603 180.0 2.915 181.0 100.0 198.0 43.853 END IONS BEGIN IONS TITLE=CCMSLIB00000425594 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00143-217 D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-PHYPRBDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425594 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425594 SCANS=566 41.0 21.696 45.0 44.231 57.0 8.652 59.0 8.671 61.0 30.267 71.0 7.926 72.0 12.025 73.0 100.0 75.0 31.872 79.0 10.976 84.0 10.785 85.0 79.258 89.0 27.007 90.0 7.909 93.0 14.118 99.0 10.572 101.0 12.805 102.0 7.874 103.0 28.735 105.0 8.049 116.0 14.685 117.0 45.554 121.0 11.562 148.0 11.529 149.0 19.247 181.0 8.215 END IONS BEGIN IONS TITLE=CCMSLIB00000425595 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01879-1778 Aspirin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OC1=CC=CC=C1C(O)=O INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425595 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425595 SCANS=567 41.0 4.084 77.0 2.596 84.0 14.642 85.0 100.0 93.0 3.164 117.0 8.181 121.0 2.16 149.0 2.623 END IONS BEGIN IONS TITLE=CCMSLIB00000425596 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00308-526 3b-Hydroxy-5-cholenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O3/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/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=HIAJCGFYHIANNA-QIZZZRFXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425596 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425596 SCANS=568 56.245 16.648 57.001 21.486 66.84 36.686 67.597 64.674 71.255 13.452 73.273 13.452 76.805 28.74 78.571 10.861 80.715 34.699 81.598 6.542 83.238 37.722 83.616 22.436 91.311 30.38 93.203 42.82 94.969 100.0 95.599 27.359 100.897 20.535 105.186 26.841 107.457 23.213 108.466 31.419 109.223 32.887 119.441 43.768 119.819 15.267 120.576 34.786 122.468 15.612 126.379 19.758 132.308 14.403 133.317 14.662 142.148 14.489 143.914 44.72 146.311 33.579 155.647 9.479 156.656 8.443 160.44 14.057 161.071 59.748 173.183 9.306 374.834 19.672 395.156 18.031 END IONS BEGIN IONS TITLE=CCMSLIB00000425597 PEPMASS=123.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01406-1559 Niacinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425597 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425597 SCANS=569 78.097 3.382 80.096 20.294 96.003 2.623 105.97 2.696 122.957 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425599 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00345-557 3-Hydroxyadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCC(O)=O)CC(O)=O INCHI=InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=YVOMYDHIQVMMTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425599 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425599 SCANS=571 60.0 100.0 76.0 6.559 100.0 7.484 102.0 33.308 103.0 11.024 END IONS BEGIN IONS TITLE=CCMSLIB00000425600 PEPMASS=45.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00990-1379 Acetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC=O INCHI=InChI=1S/C2H4O/c1-2-3/h2H,1H3 INCHIAUX=IKHGUXGNUITLKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425600 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425600 SCANS=572 4.593 11.639 29.408 37.77 30.16 100.0 30.536 58.398 42.818 17.598 43.946 37.996 44.948 53.928 45.575 16.566 78.788 11.752 98.34 10.262 END IONS BEGIN IONS TITLE=CCMSLIB00000425601 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01645-1671 L-Norleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425601 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425601 SCANS=573 41.297 100.0 43.295 57.862 44.442 12.579 45.355 5.385 55.188 19.182 57.162 5.503 69.111 11.95 85.985 35.22 132.041 4.285 END IONS BEGIN IONS TITLE=CCMSLIB00000425602 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00920-1307 11a-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 INCHIAUX=BFZHCUBIASXHPK-ODYOLWGQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425602 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425602 SCANS=574 43.555 78.537 71.333 16.829 81.312 25.61 83.284 41.951 85.288 82.927 93.272 26.341 95.276 32.683 97.234 82.927 105.211 20.122 107.223 24.39 109.196 42.439 119.203 22.195 121.161 100.0 123.165 75.61 131.161 22.805 133.165 41.951 135.155 33.659 137.144 12.439 143.12 16.829 145.148 35.122 147.138 41.951 149.143 19.39 157.117 23.415 159.138 42.927 161.127 31.22 163.133 26.951 169.126 12.683 171.123 36.098 173.129 44.878 175.127 31.22 177.109 21.951 183.009 10.732 185.108 21.829 187.098 23.171 189.112 17.683 197.018 17.073 199.063 15.854 201.054 10.366 211.092 22.927 213.09 22.073 225.074 12.195 229.094 15.854 237.097 13.78 239.08 13.537 253.118 25.732 255.117 21.463 271.164 22.073 295.179 23.659 313.182 21.098 331.132 14.268 END IONS BEGIN IONS TITLE=CCMSLIB00000425603 PEPMASS=138.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00699-973 1-Methylnicotinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+]1=CC=CC(=C1)C(N)=O INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425603 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425603 SCANS=575 53.0 20.954 65.0 19.243 67.0 19.658 78.0 65.374 79.0 7.716 80.0 4.93 92.0 53.638 94.0 100.0 137.0 16.653 END IONS BEGIN IONS TITLE=CCMSLIB00000425605 PEPMASS=201.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00792-1129 Sebacic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425605 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425605 SCANS=577 139.098 11.364 183.052 16.558 201.048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425606 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00491-711 3-Methyl-2-oxovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425606 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425606 SCANS=578 77.0 73.933 98.0 62.865 99.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425607 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00092-143 Dimethylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CC(O)=O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425607 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425607 SCANS=579 63.102 34.647 74.914 100.0 78.182 21.256 99.671 82.144 113.621 20.62 120.91 22.528 END IONS BEGIN IONS TITLE=CCMSLIB00000425608 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00894-1259 Vinylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC=C INCHI=InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) INCHIAUX=UKISAGFGRDHYFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425608 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425608 SCANS=580 68.98 10.801 89.94 100.0 97.91 8.188 125.84 7.524 END IONS BEGIN IONS TITLE=CCMSLIB00000425609 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11751-2503 3-Methoxybenzenepropanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CCC(O)=O)=CC=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425609 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425609 SCANS=581 91.02 3.7655872957 103.14 2.9618287758 105.12 22.0265803322 120.12 5.5807245019 121.08 65.984962947 135.12 100.0 135.54 2.8613964237 163.08 21.56194073 END IONS BEGIN IONS TITLE=CCMSLIB00000425610 PEPMASS=269.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02350-2075 Octadecanol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCO INCHI=InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 INCHIAUX=GLDOVTGHNKAZLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425610 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425610 SCANS=582 63.22 41.589 78.2 100.0 78.73 54.673 END IONS BEGIN IONS TITLE=CCMSLIB00000425611 PEPMASS=166.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00897-1269 7-Methylguanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N=C(N)N2 INCHI=InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) INCHIAUX=FZWGECJQACGGTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425611 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425611 SCANS=583 123.88 27.984 148.45 10.804 148.84 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425612 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05801-2450 Kaempferol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425612 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425612 SCANS=584 43.0 7.975 64.0 11.154 65.0 8.533 66.0 13.777 67.0 11.217 68.0 66.994 69.0 35.475 76.0 24.293 77.0 13.401 78.0 18.489 79.0 7.865 80.0 11.428 90.0 7.371 92.0 37.799 93.0 23.671 104.0 13.427 105.0 7.833 106.0 18.48 107.0 18.366 108.0 15.298 114.0 15.683 118.0 8.961 120.0 60.645 121.0 33.559 126.0 14.148 127.0 16.309 128.0 19.091 135.0 7.826 136.0 18.001 137.0 9.842 138.0 8.351 146.0 11.952 152.0 100.0 153.0 46.111 156.0 21.393 157.0 10.1 164.0 11.101 170.0 7.372 212.0 13.87 228.0 8.293 286.0 8.355 END IONS BEGIN IONS TITLE=CCMSLIB00000425613 PEPMASS=76.0399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00123-181 Glycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)=O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425613 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425613 SCANS=585 30.375 100.0 31.522 10.18 75.851 47.904 END IONS BEGIN IONS TITLE=CCMSLIB00000425614 PEPMASS=162.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00510-732 Aminoadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCCC(O)=O)C(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) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425614 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425614 SCANS=586 55.185 89.916 56.308 33.403 70.107 49.16 97.997 100.0 115.889 11.187 END IONS BEGIN IONS TITLE=CCMSLIB00000425615 PEPMASS=114.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00562-786 Creatinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1CC(=O)NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425615 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425615 SCANS=587 44.138 100.0 86.062 2.145 113.865 8.762 END IONS BEGIN IONS TITLE=CCMSLIB00000425616 PEPMASS=114.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00562-785 Creatinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1CC(=O)NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425616 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425616 SCANS=588 44.302 33.725 86.085 28.627 113.99 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425617 PEPMASS=169.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01431-1576 Pyridoxamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(CN)=C(CO)C=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425617 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425617 SCANS=589 51.279 5.063 53.262 11.173 65.199 20.531 66.385 7.088 67.306 8.031 77.136 100.0 79.056 36.872 80.305 31.983 81.305 17.179 94.046 22.346 106.078 19.832 133.92 35.196 152.012 6.006 END IONS BEGIN IONS TITLE=CCMSLIB00000425618 PEPMASS=129.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00079-131 Dihydrothymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CNC(=O)NC1=O INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425618 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425618 SCANS=590 41.338 100.0 43.282 11.411 44.281 23.548 56.125 17.946 58.209 9.855 69.054 22.614 73.137 5.394 85.02 8.921 129.041 13.589 END IONS BEGIN IONS TITLE=CCMSLIB00000425619 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00927-1319 Valerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=NYZBWOSRZJKQAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425619 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425619 SCANS=591 41.659 28.182 57.521 100.0 76.333 11.591 85.312 9.205 END IONS BEGIN IONS TITLE=CCMSLIB00000425620 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00159-249 L-Phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425620 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425620 SCANS=592 77.085 17.0 79.115 14.444 91.065 10.556 93.087 16.0 103.0 90.667 119.948 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425621 PEPMASS=369.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02003-1939 Tetracosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425621 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425621 SCANS=593 177.0 100.0 178.0 76.75 369.0 75.339 END IONS BEGIN IONS TITLE=CCMSLIB00000425622 PEPMASS=99.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00509-729 Senecioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CC(O)=O INCHI=InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) INCHIAUX=YYPNJNDODFVZLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425622 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425622 SCANS=594 41.651 9.33 55.501 99.286 81.355 10.446 97.505 11.429 99.352 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425624 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00182-289 L-Lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425624 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425624 SCANS=596 84.116 100.0 129.978 81.865 147.021 28.238 END IONS BEGIN IONS TITLE=CCMSLIB00000425625 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05807-2456 Gallic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425625 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425625 SCANS=597 41.0 11.012 45.0 8.207 51.0 70.878 52.0 11.147 53.0 82.024 55.0 42.849 69.0 13.813 79.0 52.408 80.0 13.631 81.0 100.0 97.0 9.677 107.0 14.984 109.0 9.511 END IONS BEGIN IONS TITLE=CCMSLIB00000425626 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00033-56 Carnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425626 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425626 SCANS=598 56.105 14.056 68.189 12.651 81.125 6.627 82.929 87.149 93.102 42.169 95.085 24.197 110.043 100.0 121.981 4.719 END IONS BEGIN IONS TITLE=CCMSLIB00000425629 PEPMASS=174.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00250-427 Pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]P([O-])(=O)OP([O-])([O-])=O INCHI=InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 INCHIAUX=XPPKVPWEQAFLFU-UHFFFAOYSA-J PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425629 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425629 SCANS=601 98.0 6.19 99.0 69.309 147.0 3.27 161.0 5.224 178.0 14.973 179.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425630 PEPMASS=647.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00674-935 PA(16:0/16:0) [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1 INCHIAUX=PORPENFLTBBHSG-MGBGTMOVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425630 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425630 SCANS=602 78.0 7.64 79.0 8.886 96.0 4.262 152.0 49.635 153.0 4.436 254.0 5.876 255.0 100.0 256.0 5.462 END IONS BEGIN IONS TITLE=CCMSLIB00000425632 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03349-2256 L-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CC(=O)NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425632 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425632 SCANS=604 61.0 9.177 70.0 34.962 71.0 18.523 74.0 59.14 87.0 99.444 88.0 77.169 99.0 9.212 113.0 65.832 114.0 13.089 116.0 28.344 131.0 22.229 141.0 12.308 142.0 9.533 159.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425633 PEPMASS=365.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00903-1284 Tetrahydrocortisone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=SYGWGHVTLUBCEM-SDYDLROXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425633 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425633 SCANS=605 43.579 14.535 67.384 18.605 81.323 38.953 83.343 21.512 93.292 36.919 95.289 34.593 105.232 21.802 107.244 33.14 109.248 23.547 119.193 19.767 121.205 56.686 131.166 16.642 133.187 24.128 135.184 46.221 143.134 19.767 145.162 33.721 147.183 62.5 149.196 100.0 157.139 30.523 159.152 54.36 161.15 47.965 163.132 15.116 169.14 25.0 171.122 32.849 173.144 38.663 175.141 49.709 183.109 23.837 185.107 34.012 187.129 33.43 189.088 20.349 197.073 19.477 199.102 26.163 201.085 27.035 203.059 15.116 208.992 19.186 211.076 28.779 213.004 17.515 215.073 14.026 223.106 22.093 225.151 69.186 227.111 36.337 229.117 27.616 236.979 13.517 241.164 27.035 243.163 68.895 250.995 25.291 253.126 45.058 255.125 15.48 265.159 17.733 269.189 42.442 270.891 14.462 281.192 16.279 283.191 14.462 293.203 15.77 299.202 25.581 311.214 25.0 329.25 38.081 END IONS BEGIN IONS TITLE=CCMSLIB00000425634 PEPMASS=332.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00905-1289 Deoxyadenosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425634 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425634 SCANS=606 80.0 6.337 81.0 55.218 216.0 3.344 252.0 4.246 273.0 9.176 274.0 100.0 275.0 11.756 332.0 84.968 333.0 12.385 END IONS BEGIN IONS TITLE=CCMSLIB00000425635 PEPMASS=115.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00076-123 Dihydrouracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCNC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425635 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425635 SCANS=607 55.213 7.513 70.126 6.25 73.014 72.34 98.007 16.223 114.966 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425637 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00162-255 L-Proline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CCCN1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425637 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425637 SCANS=609 43.334 4.206 70.14 100.0 115.856 4.599 END IONS BEGIN IONS TITLE=CCMSLIB00000425638 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00568-795 D-Arabitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 INCHIAUX=HEBKCHPVOIAQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425638 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425638 SCANS=610 61.0 40.655 69.0 100.0 70.0 5.367 71.0 22.161 73.0 28.646 75.0 20.73 89.0 15.632 91.0 4.526 93.0 7.278 99.0 4.791 103.0 5.919 END IONS BEGIN IONS TITLE=CCMSLIB00000425639 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03543-2323 Butanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC=O INCHI=InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INCHIAUX=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425639 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425639 SCANS=611 31.0 26.887 43.0 100.0 44.0 23.606 45.0 28.741 53.0 10.055 55.0 34.355 57.0 33.504 58.0 39.34 72.0 21.364 73.0 26.989 END IONS BEGIN IONS TITLE=CCMSLIB00000425640 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01855-1721 5-Hydroxytryptophol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 INCHIAUX=KQROHCSYOGBQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425640 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425640 SCANS=612 115.08 6.7713455012 117.06 3.7137360919 132.18 12.3829169114 133.14 4.1999317749 142.14 6.3458819076 143.16 4.6412478304 159.18 6.0028264786 160.14 100.0 160.5 6.5286911208 178.14 32.5666654637 END IONS BEGIN IONS TITLE=CCMSLIB00000425641 PEPMASS=159.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00462-673 Allantoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NC1NC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425641 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425641 SCANS=613 44.268 100.0 45.431 11.413 55.342 12.5 56.224 21.957 61.133 76.087 71.069 6.603 73.083 22.283 98.209 6.005 99.005 45.652 116.007 8.804 158.205 4.864 159.057 12.065 END IONS BEGIN IONS TITLE=CCMSLIB00000425642 PEPMASS=425.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02348-2070 Octacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) INCHIAUX=UTOPWMOLSKOLTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425642 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425642 SCANS=614 290.0 5.63 291.0 7.664 292.0 19.77 293.0 6.403 408.0 5.046 425.0 56.415 426.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425643 PEPMASS=183.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01973-1919 9-Methyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C1NC(=O)NC2=O INCHI=InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12) INCHIAUX=XJEJWDFDVPDMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425643 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425643 SCANS=615 65.0 23.442 67.0 100.0 69.0 12.605 70.0 22.692 77.0 52.029 79.0 14.498 82.0 22.583 83.0 39.022 84.0 16.923 91.0 21.696 105.0 10.331 115.0 26.007 127.0 22.48 128.0 25.982 139.0 12.043 140.0 11.596 141.0 23.302 151.0 23.678 152.0 61.973 153.0 28.729 165.0 32.112 166.0 15.835 167.0 18.834 END IONS BEGIN IONS TITLE=CCMSLIB00000425644 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00186-293 Alpha-Lactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O 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-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425644 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425644 SCANS=616 61.187 19.928 73.131 18.116 85.075 90.821 91.062 100.0 97.034 19.565 103.022 7.065 126.99 19.082 144.962 42.512 162.944 36.232 END IONS BEGIN IONS TITLE=CCMSLIB00000425645 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02428-2106 Terephthalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425645 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425645 SCANS=617 74.0 6.124 75.0 21.409 76.0 100.0 77.0 60.393 78.0 5.331 118.0 5.922 119.0 16.073 120.0 95.109 121.0 62.745 122.0 6.364 164.0 11.769 165.0 6.449 END IONS BEGIN IONS TITLE=CCMSLIB00000425646 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00512-738 N-Acetyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425646 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425646 SCANS=618 102.0 11.813 119.0 100.0 120.0 35.842 END IONS BEGIN IONS TITLE=CCMSLIB00000425647 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00628-856 Epitestosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425647 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425647 SCANS=619 79.293 6.337 81.289 10.938 83.261 7.639 91.26 2.778 93.256 6.944 95.276 7.943 97.225 100.0 105.202 5.816 107.23 6.727 109.179 91.667 119.178 5.295 121.174 7.856 123.148 10.547 133.147 4.34 143.101 2.756 145.13 7.509 147.127 6.25 157.09 3.602 159.126 5.469 161.124 4.253 163.098 3.863 171.088 3.95 175.146 6.293 187.047 2.865 196.983 3.168 253.105 4.47 END IONS BEGIN IONS TITLE=CCMSLIB00000425649 PEPMASS=113.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00444-647 3-Furoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=COC=C1 INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425649 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425649 SCANS=621 68.99 100.0 94.78 9.225 112.46 10.744 112.68 44.189 END IONS BEGIN IONS TITLE=CCMSLIB00000425650 PEPMASS=122.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02017-1948 1-Phenylethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(N)C1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425650 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425650 SCANS=622 43.25 17.827 51.27 26.177 65.15 12.717 76.33 14.684 76.78 100.0 77.54 24.31 90.97 17.369 END IONS BEGIN IONS TITLE=CCMSLIB00000425651 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00962-1366 Lipoamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)CCCCC1CCSS1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425651 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425651 SCANS=623 101.0 6.362 161.0 28.555 171.0 5.142 188.0 5.774 189.0 100.0 206.0 7.032 END IONS BEGIN IONS TITLE=CCMSLIB00000425652 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00172-271 L-Isoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@H](C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425652 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425652 SCANS=624 69.126 7.647 86.016 100.0 131.932 36.863 END IONS BEGIN IONS TITLE=CCMSLIB00000425653 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00779-1108 Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425653 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425653 SCANS=625 56.557 12.215 60.216 20.364 67.784 34.925 69.298 31.664 77.498 17.323 77.876 11.238 79.39 22.972 79.642 16.779 83.427 39.922 84.184 92.509 84.562 48.614 93.771 52.524 95.79 25.905 103.233 52.524 122.913 10.15 124.427 47.962 124.932 100.0 125.689 60.457 149.029 13.629 151.805 21.125 164.295 32.316 165.052 19.496 END IONS BEGIN IONS TITLE=CCMSLIB00000425654 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00405-617 2-Methoxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=CQOQDQWUFQDJMK-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425654 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425654 SCANS=626 80.0 4.322 106.0 10.379 108.0 10.367 109.0 7.489 133.0 8.26 134.0 95.351 135.0 37.607 136.0 5.352 137.0 4.814 151.0 100.0 152.0 48.516 END IONS BEGIN IONS TITLE=CCMSLIB00000425655 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00786-1122 Oxypurinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(C=NN2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425655 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425655 SCANS=627 70.085 15.339 70.464 15.339 83.096 34.273 83.601 31.011 85.117 15.627 91.181 42.111 91.812 50.906 92.57 17.61 94.97 22.118 97.244 14.795 109.498 23.143 109.75 33.345 111.14 48.986 111.772 53.24 112.909 16.459 118.973 32.419 125.921 35.233 135.396 34.914 136.406 34.115 152.451 38.656 152.957 100.0 153.715 50.297 END IONS BEGIN IONS TITLE=CCMSLIB00000425656 PEPMASS=373.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02873-2150 Deacetyldiltiazem [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O INCHI=InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=NZHUXMZTSSZXSB-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425656 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425656 SCANS=628 71.0 15.065 72.0 6.709 120.0 4.924 149.0 9.836 150.0 5.304 177.0 100.0 178.0 53.803 179.0 4.378 180.0 4.528 END IONS BEGIN IONS TITLE=CCMSLIB00000425657 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00995-1386 16-Dehydroprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425657 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425657 SCANS=629 55.189 7.57 67.132 9.511 69.13 8.346 77.093 4.775 79.084 35.093 81.082 36.025 82.995 6.793 91.067 16.77 93.058 14.286 95.048 11.18 97.062 95.652 105.033 12.888 107.04 9.705 109.023 100.0 119.008 8.191 120.975 6.172 122.974 9.045 130.985 6.172 END IONS BEGIN IONS TITLE=CCMSLIB00000425658 PEPMASS=171.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04980-2417 cis-4-Decenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/CCC(O)=O INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6- INCHIAUX=XKZKQTCECFWKBN-SREVYHEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425658 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425658 SCANS=630 41.0 71.371 42.0 33.466 43.0 100.0 44.0 69.761 55.0 82.096 56.0 22.939 65.0 31.161 67.0 28.601 77.0 31.045 93.0 30.034 END IONS BEGIN IONS TITLE=CCMSLIB00000425659 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00639-873 Galactaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425659 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425659 SCANS=631 57.501 3.048 59.457 3.564 85.31 100.0 89.293 5.372 103.218 2.35 129.163 2.608 133.141 6.431 147.135 2.144 191.072 14.05 209.071 75.207 END IONS BEGIN IONS TITLE=CCMSLIB00000425660 PEPMASS=788.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01197-1458 FADH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1 INCHI=InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 INCHIAUX=YPZRHBJKEMOYQH-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425660 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425660 SCANS=632 135.0 16.345 136.0 12.428 347.0 48.086 348.0 49.803 349.0 19.353 438.0 7.322 439.0 100.0 440.0 78.954 END IONS BEGIN IONS TITLE=CCMSLIB00000425661 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00898-1272 1-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CCN)=C1 INCHI=InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3 INCHIAUX=FHQDWPCFSJMNCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425661 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425661 SCANS=633 67.165 34.509 68.282 92.868 68.53 83.336 80.943 20.97 82.06 35.614 82.68 21.324 96.334 19.075 96.706 16.209 97.699 10.273 108.498 43.024 109.491 100.0 109.615 80.292 END IONS BEGIN IONS TITLE=CCMSLIB00000425662 PEPMASS=89.1079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01414-1569 Putrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425662 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425662 SCANS=634 44.261 7.552 55.207 15.365 72.087 100.0 88.21 3.95 89.084 19.618 END IONS BEGIN IONS TITLE=CCMSLIB00000425663 PEPMASS=241.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03424-2306 1-Hexadecanol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 INCHIAUX=BXWNKGSJHAJOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425663 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425663 SCANS=635 153.0 39.036 154.0 100.0 155.0 26.897 END IONS BEGIN IONS TITLE=CCMSLIB00000425664 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03375-2274 D-Limonene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 INCHIAUX=XMGQYMWWDOXHJM-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425664 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425664 SCANS=636 66.0 9.536 75.0 10.899 80.0 43.774 81.0 22.379 92.0 23.204 93.0 14.066 94.0 35.766 95.0 23.151 104.0 12.808 108.0 18.696 118.0 26.694 136.0 100.0 137.0 32.126 END IONS BEGIN IONS TITLE=CCMSLIB00000425665 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00765-1101 Mannitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425665 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425665 SCANS=637 57.235 8.081 61.201 10.227 69.156 100.0 71.147 3.961 83.131 18.434 85.106 15.467 87.12 15.593 99.089 18.687 103.079 6.313 111.058 19.949 129.032 34.848 147.021 44.444 165.027 14.331 183.003 11.427 END IONS BEGIN IONS TITLE=CCMSLIB00000425666 PEPMASS=151.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00764-1098 Hydrocinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=CC=C1 INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425666 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425666 SCANS=638 118.0 29.93 150.0 100.0 151.0 38.432 END IONS BEGIN IONS TITLE=CCMSLIB00000425667 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB12127-2506 (R)-2-Benzylsuccinate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=GTOFKXZQQDSVFH-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425667 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425667 SCANS=639 115.14 3.6092403505 117.12 89.3452843535 133.08 5.9507726443 144.18 11.3315191134 145.14 100.0 150.12 5.0758106813 173.1 92.4564978588 191.1 12.1652535281 END IONS BEGIN IONS TITLE=CCMSLIB00000425668 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01859-1734 Acetaminophen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425668 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425668 SCANS=640 39.317 39.448 39.693 26.89 43.327 73.833 43.577 65.113 64.378 12.745 65.38 100.0 65.505 89.682 67.134 11.263 80.166 22.148 80.542 18.325 81.545 13.219 92.447 18.643 92.948 30.976 93.7 22.043 109.239 14.949 110.366 12.115 END IONS BEGIN IONS TITLE=CCMSLIB00000425669 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11745-2501 N-Acetyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCCC(NC(C)=O)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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425669 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425669 SCANS=641 56.04 14.5601754902 60.96 38.2187477315 68.04 16.5500201567 74.04 7.3967339298 84.06 4.0757512326 85.02 7.2595034599 87.0 13.0094689103 98.04 100.0 102.06 18.1418962704 104.04 23.3841093748 133.08 21.7510627641 144.12 18.5261419665 END IONS BEGIN IONS TITLE=CCMSLIB00000425670 PEPMASS=263.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03332-2249 3-Methoxy-4-Hydroxyphenylglycol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O INCHI=InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14) INCHIAUX=SBKADJXSGGTEPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425670 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425670 SCANS=642 79.0 10.104 80.0 3.888 120.0 13.233 121.0 7.484 149.0 100.0 150.0 47.896 151.0 3.817 164.0 17.366 165.0 10.915 END IONS BEGIN IONS TITLE=CCMSLIB00000425671 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00744-1057 Malic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC(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) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425671 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425671 SCANS=643 43.248 39.306 45.207 17.197 59.106 11.272 71.031 100.0 73.013 33.092 114.835 10.405 132.267 4.949 133.017 10.983 END IONS BEGIN IONS TITLE=CCMSLIB00000425672 PEPMASS=75.0082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00115-167 Glycolic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)=O INCHI=InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INCHIAUX=AEMRFAOFKBGASW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425672 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425672 SCANS=644 45.234 18.199 47.294 6.25 71.032 6.801 72.304 9.099 73.178 17.096 73.92 16.728 74.934 100.0 75.504 7.629 END IONS BEGIN IONS TITLE=CCMSLIB00000425673 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00247-422 Sorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425673 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425673 SCANS=645 41.363 10.347 43.33 30.556 45.321 19.167 53.269 9.722 55.244 50.833 57.219 48.889 61.185 40.0 69.14 100.0 71.162 11.736 73.114 15.417 81.093 10.903 83.1 32.778 85.075 30.278 87.097 9.375 99.042 8.403 111.035 6.181 END IONS BEGIN IONS TITLE=CCMSLIB00000425674 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01624-1665 2-Hydroxycaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425674 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425674 SCANS=646 45.49 100.0 55.54 6.696 73.267 3.739 74.334 9.208 83.406 8.036 85.331 29.018 129.133 3.223 130.007 7.701 131.294 25.223 END IONS BEGIN IONS TITLE=CCMSLIB00000425675 PEPMASS=171.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01460-1588 Diethylthiophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOP(O)(=S)OCC INCHI=InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) INCHIAUX=PKUWKAXTAVNIJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425675 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425675 SCANS=647 63.0 10.286 65.0 31.863 79.0 29.321 81.0 77.836 82.0 6.942 96.0 6.101 97.0 100.0 115.0 16.426 END IONS BEGIN IONS TITLE=CCMSLIB00000425676 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00043-73 Betaine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CC([O-])=O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425676 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425676 SCANS=648 58.26 100.0 59.337 50.769 117.939 8.654 END IONS BEGIN IONS TITLE=CCMSLIB00000425677 PEPMASS=171.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00318-531 3,4-Dihydroxyphenylglycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425677 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425677 SCANS=649 58.717 15.556 59.895 10.556 60.777 8.333 69.884 20.185 75.183 7.407 90.526 13.704 124.68 11.296 126.608 8.333 127.693 13.704 129.504 60.741 138.917 8.704 139.909 13.519 142.359 6.852 147.8 7.037 152.483 11.296 154.326 43.333 169.61 7.593 170.812 100.0 171.772 34.444 END IONS BEGIN IONS TITLE=CCMSLIB00000425678 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02712-2125 1,5-Anhydrosorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=MPCAJMNYNOGXPB-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425678 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425678 SCANS=650 57.0 5.486 68.0 5.878 69.0 100.0 81.0 9.566 87.0 6.272 89.0 5.132 99.0 18.828 100.0 4.789 101.0 49.378 103.0 5.942 105.0 5.322 118.0 5.08 119.0 5.258 124.0 15.205 129.0 46.476 133.0 31.093 147.0 5.778 165.0 23.733 END IONS BEGIN IONS TITLE=CCMSLIB00000425679 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00625-850 Gluconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425679 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425679 SCANS=651 56.139 13.088 56.641 22.895 69.045 17.257 70.673 11.972 72.428 12.559 72.929 12.971 74.056 12.794 80.196 14.497 81.073 19.607 81.825 22.014 86.21 13.206 87.087 18.608 93.227 12.324 94.48 23.776 95.482 44.388 95.733 22.836 97.988 69.169 98.74 17.434 100.745 12.031 109.015 17.786 110.393 14.204 111.646 11.562 113.15 72.164 113.776 100.0 115.656 11.326 123.55 14.322 124.803 12.207 127.434 29.237 134.076 16.787 136.331 80.153 137.083 64.589 137.584 21.485 141.594 13.44 155.128 52.902 160.516 15.319 178.687 20.429 214.029 12.677 END IONS BEGIN IONS TITLE=CCMSLIB00000425680 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01830-1686 Progesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425680 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425680 SCANS=652 43.587 15.625 55.48 6.579 67.389 9.293 69.4 8.635 79.332 34.211 81.335 33.224 83.308 5.921 91.292 10.115 93.319 8.553 95.3 10.444 97.265 100.0 105.242 8.553 107.293 5.757 109.219 96.053 119.218 5.263 123.211 9.868 END IONS BEGIN IONS TITLE=CCMSLIB00000425681 PEPMASS=555.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00548-772 TG(10:0/10:0/10:0)[iso] [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC INCHI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 INCHIAUX=LADGBHLMCUINGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425681 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425681 SCANS=653 70.0 95.792 71.0 58.29 80.0 74.968 84.0 100.0 94.0 59.615 250.0 66.985 END IONS BEGIN IONS TITLE=CCMSLIB00000425683 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00958-1360 trans-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C/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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425683 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425683 SCANS=655 41.393 4.358 85.058 100.0 128.934 30.046 172.854 5.39 END IONS BEGIN IONS TITLE=CCMSLIB00000425684 PEPMASS=555.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00548-771 TG(10:0/10:0/10:0)[iso] [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC INCHI=InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 INCHIAUX=LADGBHLMCUINGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425684 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425684 SCANS=656 132.0 13.865 178.0 13.881 211.0 19.318 212.0 23.861 213.0 21.552 237.0 18.053 251.0 16.19 252.0 15.472 294.0 18.801 339.0 12.705 366.0 15.119 367.0 20.746 368.0 13.435 383.0 22.964 384.0 11.831 525.0 17.302 555.0 100.0 556.0 53.01 END IONS BEGIN IONS TITLE=CCMSLIB00000425686 PEPMASS=123.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02994-2180 Erythritol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425686 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425686 SCANS=658 30.0 36.524 31.0 47.896 41.0 87.496 42.0 44.568 43.0 100.0 44.0 37.662 45.0 42.851 55.0 42.685 57.0 70.888 58.0 36.281 59.0 36.213 61.0 53.865 67.0 40.338 69.0 63.514 77.0 65.477 78.0 38.028 79.0 47.041 81.0 40.629 END IONS BEGIN IONS TITLE=CCMSLIB00000425688 PEPMASS=184.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00807-1152 3-Phosphoglyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(COP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425688 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425688 SCANS=660 78.0 3.568 79.0 84.541 96.0 6.363 97.0 100.0 167.0 5.706 185.0 64.088 END IONS BEGIN IONS TITLE=CCMSLIB00000425689 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60064-518 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425689 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425689 SCANS=661 65.2 13.5 77.137 40.167 89.145 15.833 90.691 100.0 101.09 6.167 115.035 80.667 116.901 58.0 126.77 13.333 142.589 34.333 144.33 7.625 END IONS BEGIN IONS TITLE=CCMSLIB00000425691 PEPMASS=105.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00097-152 Choline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCO INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425691 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425691 SCANS=663 58.0 47.0610390298 59.0 100.0 60.1 36.8877154095 61.1 69.1597593694 105.1 34.68349666 END IONS BEGIN IONS TITLE=CCMSLIB00000425692 PEPMASS=133.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03441-2312 Cinnamaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425692 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425692 SCANS=664 27.0 13.531 31.0 21.025 39.0 4.665 51.0 42.022 55.0 17.819 63.0 7.949 65.0 20.214 77.0 100.0 79.0 9.265 89.0 12.821 91.0 6.94 103.0 5.736 115.0 8.67 END IONS BEGIN IONS TITLE=CCMSLIB00000425693 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00783-1116 Propionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)NCC(O)=O INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425693 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425693 SCANS=665 57.503 41.111 76.368 100.0 86.36 3.056 132.191 4.132 END IONS BEGIN IONS TITLE=CCMSLIB00000425694 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00875-1237 Trigonelline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425694 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425694 SCANS=666 39.419 24.053 39.544 32.416 41.416 23.165 41.665 25.034 42.539 16.164 51.4 30.509 52.149 52.126 52.523 49.883 53.647 29.767 65.129 100.0 65.628 89.872 66.502 60.731 67.5 30.711 78.483 12.875 79.232 61.762 79.606 37.16 91.963 68.547 92.587 40.117 138.269 31.231 138.519 28.843 END IONS BEGIN IONS TITLE=CCMSLIB00000425695 PEPMASS=152.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01942-1899 Phenylpropanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)[C@@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 INCHIAUX=DLNKOYKMWOXYQA-VXNVDRBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425695 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425695 SCANS=667 119.919 13.971 137.372 12.01 138.191 11.52 138.995 21.814 143.429 10.539 147.199 12.255 147.964 97.059 148.627 39.706 160.227 12.745 170.406 16.422 171.187 12.5 188.759 100.0 189.571 68.627 END IONS BEGIN IONS TITLE=CCMSLIB00000425696 PEPMASS=122.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02017-1947 1-Phenylethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(N)C1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425696 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425696 SCANS=668 43.15 18.293 92.72 18.49 120.44 21.635 120.65 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425697 PEPMASS=240.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00038-64 Dihydrobiopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O INCHI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) INCHIAUX=FEMXZDUTFRTWPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425697 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425697 SCANS=669 65.0 46.211 67.0 35.67 68.0 35.387 78.0 100.0 80.0 35.512 82.0 46.136 92.0 30.902 94.0 40.999 95.0 42.408 108.0 37.394 118.0 38.032 119.0 48.422 121.0 44.688 122.0 50.792 123.0 69.479 124.0 37.872 132.0 66.743 146.0 62.165 147.0 73.424 148.0 76.681 149.0 39.036 150.0 30.824 163.0 39.959 165.0 33.59 175.0 57.729 191.0 37.713 192.0 30.938 193.0 66.176 END IONS BEGIN IONS TITLE=CCMSLIB00000425698 PEPMASS=281.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00673-930 Linoleic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/CCCCCCCC(O)=O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425698 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425698 SCANS=670 100.0 7.126 124.0 23.143 125.0 7.049 202.0 63.304 203.0 24.928 280.0 100.0 281.0 47.087 END IONS BEGIN IONS TITLE=CCMSLIB00000425699 PEPMASS=177.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01209-1467 Allantoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NC(NC(N)=O)C(O)=O INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425699 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425699 SCANS=671 61.0 100.0 74.0 58.908 99.0 2.998 117.0 3.431 END IONS BEGIN IONS TITLE=CCMSLIB00000425700 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03402-2277 Pectin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(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-DTEWXJGMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425700 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425700 SCANS=672 87.0 30.781 89.0 100.0 101.0 23.536 107.0 6.356 117.0 8.286 118.0 15.522 119.0 81.416 133.0 6.843 135.0 11.961 151.0 6.99 152.0 31.996 END IONS BEGIN IONS TITLE=CCMSLIB00000425701 PEPMASS=111.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00957-1358 Pyrocatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=CC=C1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425701 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425701 SCANS=673 55.229 4.226 64.262 6.108 65.144 100.0 93.088 11.719 110.234 2.557 111.054 8.026 END IONS BEGIN IONS TITLE=CCMSLIB00000425702 PEPMASS=157.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00544-764 5-Hydroxymethyl-4-methyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CO)C(=O)NC(=O)N1 INCHI=InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11) INCHIAUX=XBAVGYMDOXCWQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425702 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425702 SCANS=674 96.087 18.552 138.992 100.0 156.943 1.786 END IONS BEGIN IONS TITLE=CCMSLIB00000425703 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00532-754 Acetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425703 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425703 SCANS=675 43.205 100.0 73.224 2.955 75.91 22.283 116.511 3.057 117.963 10.326 END IONS BEGIN IONS TITLE=CCMSLIB00000425704 PEPMASS=115.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04814-2408 4-Heptanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)CCC INCHI=InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 INCHIAUX=HCFAJYNVAYBARA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425704 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425704 SCANS=676 27.37 58.247 29.4 100.0 29.5 18.343 31.4 43.26 39.24 25.314 41.31 47.077 43.2 30.298 43.56 17.539 55.15 23.426 END IONS BEGIN IONS TITLE=CCMSLIB00000425705 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02712-2126 1,5-Anhydrosorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=MPCAJMNYNOGXPB-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425705 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425705 SCANS=677 41.0 3.483 43.0 3.355 45.0 3.41 55.0 3.068 56.0 3.061 57.0 12.182 61.0 3.53 68.0 6.023 69.0 100.0 73.0 6.693 83.0 3.197 87.0 3.142 89.0 4.424 100.0 3.085 101.0 16.908 102.0 3.319 END IONS BEGIN IONS TITLE=CCMSLIB00000425706 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00151-231 Estradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 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-ZBRFXRBCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425706 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425706 SCANS=678 67.145 6.291 79.09 8.969 81.08 9.74 91.089 2.922 93.087 12.662 95.063 7.792 105.063 4.748 107.007 100.0 108.483 4.586 109.217 4.951 119.007 2.323 120.959 5.925 130.953 2.881 132.99 13.636 135.005 25.812 144.944 6.088 146.943 8.279 148.778 2.638 156.922 2.638 158.952 21.104 172.944 4.261 184.946 2.963 END IONS BEGIN IONS TITLE=CCMSLIB00000425707 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00802-1141 Pterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=NC=CN=C2C(=O)N1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425707 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425707 SCANS=679 119.017 2.203 121.047 1.638 146.954 5.648 163.968 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425708 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00001-1 1-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(C[C@H](N)C(O)=O)=C1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425708 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425708 SCANS=680 109.2 3.4069997949 124.2 47.4945730526 124.5 3.0943658252 170.16 100.0 170.52 13.2396931601 END IONS BEGIN IONS TITLE=CCMSLIB00000425709 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04815-2409 4-Hydroxy-3-methylbenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425709 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425709 SCANS=681 81.0 6.835 91.0 6.235 107.0 3.74 109.0 100.0 135.0 14.87 153.0 58.598 END IONS BEGIN IONS TITLE=CCMSLIB00000425710 PEPMASS=75.0922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00002-5 1,3-Diaminopropane [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCN INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425710 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425710 SCANS=682 30.381 100.0 41.312 29.514 43.217 21.701 58.122 63.889 74.885 45.833 END IONS BEGIN IONS TITLE=CCMSLIB00000425711 PEPMASS=118.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00128-195 Guanidoacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)NCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425711 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425711 SCANS=683 43.322 100.0 44.462 8.574 55.228 41.346 59.163 8.093 72.163 91.026 73.334 17.147 76.082 12.901 117.893 28.526 END IONS BEGIN IONS TITLE=CCMSLIB00000425712 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01218-1470 Coumarin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1OC2=CC=CC=C2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425712 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425712 SCANS=684 65.0 16.435 77.0 30.429 91.0 100.0 103.0 22.158 147.0 5.859 END IONS BEGIN IONS TITLE=CCMSLIB00000425713 PEPMASS=324.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00095-149 Cytidine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425713 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425713 SCANS=685 69.0 3.882 94.0 4.085 95.0 7.356 97.0 8.425 111.0 2.813 112.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425714 PEPMASS=122.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01020-1391 N,N-Dimethylaniline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=JLTDJTHDQAWBAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425714 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425714 SCANS=686 77.0 6.084 79.0 4.036 106.0 100.0 107.0 14.422 END IONS BEGIN IONS TITLE=CCMSLIB00000425716 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00635-868 Succinylacetone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)CC(=O)CCC(O)=O INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425716 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425716 SCANS=688 43.2 58.105 98.91 49.422 140.47 31.062 140.76 42.765 158.23 36.617 158.77 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425718 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03231-2216 Vaccenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCCCC(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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHIAUX=UWHZIFQPPBDJPM-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425718 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425718 SCANS=690 54.0 75.016 55.0 76.587 57.0 51.498 82.0 89.868 83.0 60.478 92.0 56.139 94.0 64.245 95.0 58.97 119.0 67.891 146.0 57.242 170.0 61.814 226.0 56.142 240.0 52.19 282.0 63.263 283.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425719 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00955-1352 Isoferulic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425719 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425719 SCANS=691 106.241 9.375 133.255 31.633 134.019 100.0 134.589 3.284 178.021 14.158 END IONS BEGIN IONS TITLE=CCMSLIB00000425721 PEPMASS=94.0657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03012-2184 Aniline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC=C1 INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425721 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425721 SCANS=693 51.0 100.0 77.0 27.499 94.0 3.675 END IONS BEGIN IONS TITLE=CCMSLIB00000425722 PEPMASS=173.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00511-735 Capric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(O)=O INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425722 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425722 SCANS=694 83.04 4.0175844538 84.06 5.4463304759 89.1 3.8466234238 96.06 2.6376845581 97.08 4.6770055933 98.04 4.3472950236 109.08 4.56710218 110.04 9.439491916 124.08 17.2548539969 125.1 100.0 126.0 3.2604711276 130.14 3.1017219176 171.18 32.8123090517 END IONS BEGIN IONS TITLE=CCMSLIB00000425723 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01645-1670 L-Norleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425723 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425723 SCANS=695 41.313 38.478 43.318 30.435 44.426 5.761 55.188 5.163 69.119 53.043 86.048 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425724 PEPMASS=245.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01186-1455 N1-Acetylspermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425724 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425724 SCANS=696 57.0 13.122 71.0 27.22 72.0 6.142 83.0 31.42 84.0 5.99 99.0 100.0 100.0 11.22 111.0 81.891 112.0 10.471 128.0 7.247 129.0 4.031 END IONS BEGIN IONS TITLE=CCMSLIB00000425725 PEPMASS=162.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04811-2401 2,4-Dichlorophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425725 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425725 SCANS=697 62.0 6.839 76.0 39.273 77.0 100.0 78.0 58.071 104.0 26.098 105.0 67.02 106.0 31.15 END IONS BEGIN IONS TITLE=CCMSLIB00000425726 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02923-2164 Isomaltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 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-RTPHMHGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425726 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425726 SCANS=698 85.0 100.0 86.0 23.877 97.0 23.988 109.0 25.813 127.0 26.133 145.0 21.211 163.0 20.526 343.0 30.746 END IONS BEGIN IONS TITLE=CCMSLIB00000425727 PEPMASS=229.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00012-20 Deoxyuridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425727 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425727 SCANS=699 43.356 16.5 45.323 10.3 69.196 13.2 70.273 14.2 71.265 12.1 73.123 23.5 81.109 11.8 95.982 8.7 99.065 17.3 113.009 100.0 117.03 14.9 END IONS BEGIN IONS TITLE=CCMSLIB00000425728 PEPMASS=425.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02348-2072 Octacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) INCHIAUX=UTOPWMOLSKOLTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425728 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425728 SCANS=700 23.0 49.526 57.0 61.677 68.0 54.345 71.0 56.099 85.0 57.16 117.0 61.78 130.0 55.046 146.0 62.84 147.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425729 PEPMASS=275.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03306-2234 Phloretin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425729 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425729 SCANS=701 62.0 30.381 63.0 9.343 90.0 34.334 91.0 27.877 104.0 10.561 114.0 15.225 128.0 7.084 140.0 7.003 141.0 8.404 151.0 8.194 152.0 56.967 154.0 18.828 155.0 19.216 164.0 17.047 165.0 17.312 166.0 100.0 167.0 86.643 168.0 67.093 182.0 8.599 END IONS BEGIN IONS TITLE=CCMSLIB00000425730 PEPMASS=201.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00638-870 Dodecanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHIAUX=POULHZVOKOAJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425730 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425730 SCANS=702 57.0 9.61 71.0 8.248 89.0 8.019 156.0 8.268 170.0 8.401 184.0 16.004 202.0 100.0 203.0 13.687 END IONS BEGIN IONS TITLE=CCMSLIB00000425731 PEPMASS=623.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00658-899 CE(16:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 INCHI=InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 INCHIAUX=HODJWNWCVNUPAQ-FSAOOAOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425731 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425731 SCANS=703 81.0 95.2 105.0 100.0 106.0 83.791 205.0 80.665 END IONS BEGIN IONS TITLE=CCMSLIB00000425732 PEPMASS=115.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03671-2342 2-Heptanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(C)=O INCHI=InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 INCHIAUX=CATSNJVOTSVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425732 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425732 SCANS=704 29.33 19.714 53.37 20.082 65.9 24.09 73.95 22.485 91.24 20.599 91.81 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425733 PEPMASS=107.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06115-2473 Benzaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CC1=CC=CC=C1 INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425733 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425733 SCANS=705 45.0 9.543 51.0 7.71 65.0 6.71 75.0 9.448 76.0 10.053 77.0 100.0 78.0 6.252 79.0 59.136 89.0 13.578 91.0 8.576 106.0 14.818 107.0 32.91 END IONS BEGIN IONS TITLE=CCMSLIB00000425734 PEPMASS=141.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01568-1655 trans-2-Octenoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C\C(O)=O INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425734 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425734 SCANS=706 40.203 4.5 41.303 5.167 80.036 8.75 84.095 14.833 96.209 4.917 97.028 33.667 137.333 4.583 138.332 5.75 139.324 17.833 140.354 59.333 141.135 100.0 142.283 5.917 END IONS BEGIN IONS TITLE=CCMSLIB00000425735 PEPMASS=131.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60259-1577 Agmatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNC(N)=N INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425735 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425735 SCANS=707 72.0 100.0 97.0 2.985 114.0 32.269 131.0 55.346 END IONS BEGIN IONS TITLE=CCMSLIB00000425736 PEPMASS=483.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00082-133 Cytidine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425736 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425736 SCANS=708 112.525 34.258 359.781 100.0 449.064 24.729 END IONS BEGIN IONS TITLE=CCMSLIB00000425737 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00899-1275 Androstanedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425737 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425737 SCANS=709 67.174 12.555 69.165 14.083 71.132 24.345 79.118 19.323 81.116 97.38 83.068 21.507 91.101 17.358 93.1 54.585 95.098 52.402 97.066 100.0 99.041 23.908 105.068 41.048 107.059 48.908 109.034 25.0 119.051 44.978 121.034 34.498 123.001 23.581 128.943 15.611 131.004 34.061 133.026 36.681 135.001 25.655 142.981 26.201 145.011 56.332 147.009 35.371 148.969 16.266 155.028 20.306 156.988 40.175 159.026 50.218 161.017 57.642 168.989 20.306 171.035 72.489 172.924 49.345 174.962 24.782 182.997 20.415 184.973 20.197 186.987 14.083 189.002 17.031 197.029 37.991 201.012 12.009 211.03 26.092 213.037 85.153 253.092 37.555 271.101 17.358 END IONS BEGIN IONS TITLE=CCMSLIB00000425739 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04487-2396 (+)-(S)-Carvone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CC=C(C)C(=O)C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 INCHIAUX=ULDHMXUKGWMISQ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425739 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425739 SCANS=711 81.0 29.399 91.0 51.198 93.0 25.478 94.0 100.0 95.0 41.354 96.0 14.043 107.0 47.087 108.0 39.145 109.0 55.397 123.0 12.171 150.0 11.443 151.0 29.246 END IONS BEGIN IONS TITLE=CCMSLIB00000425740 PEPMASS=190.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02302-2051 3-Indolepropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425740 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425740 SCANS=712 55.06 12.686 76.97 100.0 102.9 21.87 129.87 97.258 END IONS BEGIN IONS TITLE=CCMSLIB00000425741 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00878-1238 Ergosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C INCHI=InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 INCHIAUX=DNVPQKQSNYMLRS-KQYMERMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425741 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425741 SCANS=713 244.862 2.249 337.024 2.09 361.271 2.866 365.591 3.344 379.253 16.879 380.191 7.922 397.01 100.0 397.861 71.338 END IONS BEGIN IONS TITLE=CCMSLIB00000425742 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00121-174 Folic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425742 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425742 SCANS=714 294.81 6.83 441.44 6.724 441.91 100.0 442.76 26.709 END IONS BEGIN IONS TITLE=CCMSLIB00000425743 PEPMASS=355.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01160-1441 Tricosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425743 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425743 SCANS=715 72.48 88.794 84.11 77.962 90.04 100.0 112.98 62.409 119.63 68.009 130.16 62.409 130.5 66.68 142.83 71.755 147.88 66.801 182.22 69.358 186.38 79.324 206.15 68.169 242.7 83.664 250.34 65.443 251.68 65.908 253.13 80.964 265.58 82.307 267.1 80.377 END IONS BEGIN IONS TITLE=CCMSLIB00000425744 PEPMASS=260.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01254-1486 Glucosamine 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425744 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425744 SCANS=716 65.0 9.949 68.0 16.104 69.0 30.003 70.0 48.009 72.0 18.493 80.0 100.0 81.0 70.486 84.0 96.939 85.0 16.229 96.0 9.887 97.0 12.978 98.0 46.308 99.0 53.461 108.0 27.509 109.0 10.172 126.0 18.585 END IONS BEGIN IONS TITLE=CCMSLIB00000425745 PEPMASS=73.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01167-1443 Pyruvaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C=O INCHI=InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INCHIAUX=AIJULSRZWUXGPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425745 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425745 SCANS=717 39.0 19.945 41.0 41.969 43.0 70.842 45.0 100.0 55.0 20.522 58.0 16.965 72.0 21.973 73.0 57.254 END IONS BEGIN IONS TITLE=CCMSLIB00000425746 PEPMASS=173.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01892-1803 Menadione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=O)C2=CC=CC=C2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425746 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425746 SCANS=718 51.244 12.486 51.621 15.612 65.297 17.66 75.335 17.232 76.464 41.322 77.343 100.0 77.594 71.556 90.392 10.213 91.396 21.922 91.522 10.787 105.324 16.321 114.485 11.102 114.736 16.568 END IONS BEGIN IONS TITLE=CCMSLIB00000425747 PEPMASS=91.0759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03156-2203 2,3-Butanediol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)O INCHI=InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 INCHIAUX=OWBTYPJTUOEWEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425747 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425747 SCANS=719 64.0 5.356 90.0 100.0 91.0 10.78 END IONS BEGIN IONS TITLE=CCMSLIB00000425748 PEPMASS=158.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00959-1364 Tiglylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C(/C)C(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425748 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425748 SCANS=720 54.0 11.303 58.0 10.671 59.0 11.343 60.0 7.933 61.0 10.919 62.0 7.289 63.0 22.469 64.0 19.899 78.0 76.009 79.0 100.0 80.0 46.267 END IONS BEGIN IONS TITLE=CCMSLIB00000425749 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01259-1493 Succinic acid semialdehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC=O INCHI=InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) INCHIAUX=UIUJIQZEACWQSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425749 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425749 SCANS=721 71.0 22.195 85.0 100.0 86.0 3.579 103.0 12.809 END IONS BEGIN IONS TITLE=CCMSLIB00000425751 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00153-236 Estriol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZXXIGWHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425751 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425751 SCANS=723 55.481 6.481 67.39 10.417 77.329 23.148 79.293 21.296 81.273 11.111 91.268 15.741 93.249 7.87 95.291 6.019 103.245 3.935 105.234 18.75 107.199 100.0 108.61 4.456 117.158 3.762 131.213 6.366 133.132 10.532 144.131 3.762 145.13 5.729 157.098 5.845 END IONS BEGIN IONS TITLE=CCMSLIB00000425753 PEPMASS=786.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00593-821 PC(18:1(9Z)/18:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC INCHI=InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21- INCHIAUX=SNKAWJBJQDLSFF-YEUCEMRASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425753 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425753 SCANS=725 85.0 6.641 86.0 4.071 124.0 3.013 183.0 100.0 184.0 51.213 185.0 3.438 END IONS BEGIN IONS TITLE=CCMSLIB00000425754 PEPMASS=157.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00544-765 5-Hydroxymethyl-4-methyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CO)C(=O)NC(=O)N1 INCHI=InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11) INCHIAUX=XBAVGYMDOXCWQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425754 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425754 SCANS=726 42.342 86.184 55.216 87.5 68.16 5.387 96.056 100.0 138.867 18.914 END IONS BEGIN IONS TITLE=CCMSLIB00000425755 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00238-400 Sepiapterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 INCHIAUX=VPVOXUSPXFPWBN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425755 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425755 SCANS=727 71.254 16.921 84.602 10.555 86.208 13.025 121.803 12.265 133.792 21.766 139.972 22.716 149.984 14.735 165.187 40.34 165.558 11.98 176.559 17.586 177.919 21.957 191.269 57.491 192.134 100.0 192.505 67.942 194.359 14.546 194.854 16.018 197.573 10.317 209.44 22.382 219.454 17.253 219.825 85.518 220.69 18.061 237.379 36.969 238.121 69.984 238.739 18.631 END IONS BEGIN IONS TITLE=CCMSLIB00000425756 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01624-1664 2-Hydroxycaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425756 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425756 SCANS=728 45.583 100.0 55.563 10.445 81.387 4.11 83.414 27.74 85.363 98.63 131.231 12.329 END IONS BEGIN IONS TITLE=CCMSLIB00000425757 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02055-1972 o-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=CC=C1O INCHI=InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 INCHIAUX=QWVGKYWNOKOFNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425757 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425757 SCANS=729 38.0 10.518 39.0 8.089 40.0 14.092 41.0 10.716 64.0 44.228 65.0 53.127 66.0 18.135 76.0 16.149 78.0 16.62 80.0 10.815 90.0 15.191 91.0 8.908 92.0 9.214 93.0 100.0 94.0 22.264 107.0 9.593 108.0 10.261 END IONS BEGIN IONS TITLE=CCMSLIB00000425758 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04472-2392 Eucalyptol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC12CCC(CC1)C(C)(C)O2 INCHI=InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 INCHIAUX=WEEGYLXZBRQIMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425758 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425758 SCANS=730 41.0 6.902 67.0 9.563 75.0 5.002 77.0 9.01 79.0 19.72 81.0 100.0 82.0 5.23 93.0 4.766 95.0 15.198 END IONS BEGIN IONS TITLE=CCMSLIB00000425759 PEPMASS=465.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00653-891 Cholesterol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425759 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425759 SCANS=731 465.48 96.9263704402 465.72 100.0 466.5 10.3645458691 END IONS BEGIN IONS TITLE=CCMSLIB00000425760 PEPMASS=373.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02873-2151 Deacetyldiltiazem [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O INCHI=InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=NZHUXMZTSSZXSB-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425760 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425760 SCANS=732 71.0 22.981 72.0 18.815 108.0 51.217 109.0 25.955 120.0 17.627 121.0 8.092 135.0 5.15 149.0 100.0 150.0 59.904 151.0 5.451 152.0 4.584 177.0 91.499 178.0 55.378 END IONS BEGIN IONS TITLE=CCMSLIB00000425761 PEPMASS=275.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03306-2235 Phloretin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425761 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425761 SCANS=733 62.0 44.384 64.0 37.384 90.0 100.0 91.0 33.862 114.0 39.877 127.0 53.496 140.0 45.374 150.0 34.519 151.0 87.365 152.0 79.517 153.0 39.592 165.0 49.738 END IONS BEGIN IONS TITLE=CCMSLIB00000425762 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02670-2123 Naringenin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425762 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425762 SCANS=734 62.0 16.844 63.0 13.433 64.0 29.928 65.0 26.846 82.0 46.82 83.0 24.233 92.0 17.793 93.0 11.348 95.0 8.812 106.0 61.733 107.0 40.528 108.0 10.794 118.0 100.0 119.0 69.739 120.0 12.748 123.0 10.341 124.0 6.457 144.0 6.651 150.0 56.049 151.0 37.322 152.0 6.313 160.0 5.708 164.0 10.98 176.0 7.123 184.0 8.178 185.0 5.515 186.0 12.491 187.0 9.337 270.0 7.175 END IONS BEGIN IONS TITLE=CCMSLIB00000425763 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00238-401 Sepiapterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 INCHIAUX=VPVOXUSPXFPWBN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425763 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425763 SCANS=735 55.806 28.551 57.042 19.689 60.132 46.9 60.503 23.039 69.401 65.601 71.378 21.084 79.658 16.619 82.872 25.969 94.86 17.666 95.725 15.503 99.68 20.875 102.646 15.712 104.747 24.643 107.59 26.038 112.163 22.271 119.207 34.62 121.432 22.969 121.803 20.317 122.668 17.456 126.252 27.783 127.612 18.015 133.668 49.623 135.522 29.109 139.107 24.155 139.725 18.224 147.264 49.342 147.759 45.852 149.242 66.854 149.86 31.621 151.096 20.317 151.961 19.061 161.232 21.852 162.962 14.735 164.445 37.13 164.693 47.457 165.681 60.159 166.547 20.038 168.03 18.224 173.84 26.457 175.076 66.439 175.57 25.131 177.548 19.899 189.415 16.41 191.392 38.387 191.516 100.0 192.752 46.271 194.483 31.691 195.472 24.992 235.154 16.061 END IONS BEGIN IONS TITLE=CCMSLIB00000425764 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03407-2286 Diacetyl [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C(C)=O INCHI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INCHIAUX=QSJXEFYPDANLFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425764 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425764 SCANS=736 42.0 21.977 43.0 9.616 44.0 6.648 45.0 19.925 57.0 7.587 59.0 31.196 69.0 27.975 70.0 43.997 87.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425765 PEPMASS=101.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00005-9 2-Ketobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)C(O)=O INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425765 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425765 SCANS=737 55.576 7.266 57.462 40.394 97.269 5.973 98.22 8.498 99.015 6.65 99.771 31.404 101.26 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425766 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01855-1722 5-Hydroxytryptophol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 INCHIAUX=KQROHCSYOGBQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425766 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425766 SCANS=738 105.12 29.5949477121 115.08 88.761469429 116.04 10.2849819791 117.06 62.6218549572 130.14 18.1857895188 131.16 15.243707707 132.12 37.0481274546 133.14 28.0786123845 142.14 25.6850423283 143.16 31.9074856787 146.1 34.775562523 159.12 52.5707590484 160.14 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425767 PEPMASS=121.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06236-2480 Phenylacetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CCC1=CC=CC=C1 INCHI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 INCHIAUX=DTUQWGWMVIHBKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425767 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425767 SCANS=739 51.0 70.02 65.0 18.618 77.0 100.0 78.0 17.361 91.0 18.817 END IONS BEGIN IONS TITLE=CCMSLIB00000425768 PEPMASS=78.0377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60150-2178 Cysteamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS INCHI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 INCHIAUX=UFULAYFCSOUIOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425768 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425768 SCANS=740 18.0 32.46 19.0 14.789 27.0 100.0 28.0 23.725 35.0 54.918 45.0 22.948 59.0 16.902 60.0 23.866 61.0 71.955 77.0 15.407 78.0 34.88 END IONS BEGIN IONS TITLE=CCMSLIB00000425769 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00169-269 D-Mannose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425769 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425769 SCANS=741 61.201 6.079 69.179 8.134 73.138 5.908 85.098 100.0 91.087 10.36 97.067 6.164 99.113 7.106 109.153 5.287 126.955 22.945 144.976 76.37 148.919 5.736 162.982 64.041 163.622 7.106 180.91 15.24 END IONS BEGIN IONS TITLE=CCMSLIB00000425770 PEPMASS=201.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00638-872 Dodecanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHIAUX=POULHZVOKOAJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425770 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425770 SCANS=742 29.0 47.051 30.0 43.663 41.0 88.908 42.0 50.681 43.0 92.964 44.0 58.727 55.0 100.0 56.0 47.294 57.0 41.591 69.0 45.825 77.0 45.035 128.0 56.502 END IONS BEGIN IONS TITLE=CCMSLIB00000425771 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00474-693 Butanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)=O INCHI=InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INCHIAUX=ZWEHNKRNPOVVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425771 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425771 SCANS=743 31.0 24.881 43.0 58.463 44.0 10.869 45.0 34.225 55.0 29.51 57.0 14.331 58.0 43.717 71.0 11.882 72.0 37.486 73.0 100.0 74.0 11.041 END IONS BEGIN IONS TITLE=CCMSLIB00000425773 PEPMASS=143.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00482-700 Caprylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(O)=O INCHI=InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHIAUX=WWZKQHOCKIZLMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425773 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425773 SCANS=745 45.594 6.391 54.499 6.814 58.48 67.669 71.353 23.872 139.168 5.404 140.494 8.459 141.445 18.985 142.296 34.962 143.286 100.0 144.316 9.258 END IONS BEGIN IONS TITLE=CCMSLIB00000425774 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01894-1807 Aspartame [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425774 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425774 SCANS=746 110.799 10.755 151.134 10.218 162.677 10.218 164.911 35.604 168.014 48.964 168.511 52.972 170.497 49.764 175.461 21.174 176.578 26.519 177.571 77.021 182.66 30.26 185.143 19.037 186.136 10.755 190.852 25.719 207.486 51.368 217.044 12.089 226.105 21.978 233.305 100.0 235.54 87.173 237.029 65.532 248.078 59.92 250.561 10.485 254.285 45.223 258.382 44.423 272.41 11.288 276.755 27.319 295.378 61.791 295.502 11.555 END IONS BEGIN IONS TITLE=CCMSLIB00000425775 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02055-1973 o-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=CC=C1O INCHI=InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 INCHIAUX=QWVGKYWNOKOFNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425775 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425775 SCANS=747 38.0 38.805 39.0 53.565 40.0 27.595 41.0 14.289 50.0 18.879 51.0 15.037 52.0 10.28 54.0 19.712 55.0 13.045 64.0 100.0 65.0 52.504 66.0 23.824 76.0 19.82 77.0 11.304 78.0 13.145 93.0 39.578 94.0 14.873 108.0 11.589 END IONS BEGIN IONS TITLE=CCMSLIB00000425778 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01982-1924 3,7-Dimethyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C1C(=O)NC(=O)N2C INCHI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) INCHIAUX=HMLZLHKHNBLLJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425778 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425778 SCANS=750 42.0 80.19 56.0 9.235 57.0 13.861 67.0 17.363 68.0 17.106 69.0 56.654 83.0 100.0 84.0 11.341 85.0 16.414 98.0 9.233 99.0 10.771 108.0 13.623 110.0 17.411 111.0 33.654 126.0 44.538 138.0 23.673 139.0 39.405 151.0 13.357 181.0 7.948 182.0 50.022 196.0 10.691 197.0 51.153 END IONS BEGIN IONS TITLE=CCMSLIB00000425779 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00398-607 3-Oxoadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(=O)CC(O)=O INCHI=InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) INCHIAUX=RTGHRDFWYQHVFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425779 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425779 SCANS=751 114.44 17.592 114.59 19.743 125.15 21.948 142.48 63.021 142.52 48.767 160.13 90.517 160.77 100.0 161.53 12.45 END IONS BEGIN IONS TITLE=CCMSLIB00000425780 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00197-319 Indoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CNC2=C1C=CC=C2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425780 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425780 SCANS=752 129.923 100.0 157.898 2.136 175.864 42.347 END IONS BEGIN IONS TITLE=CCMSLIB00000425781 PEPMASS=219.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00350-563 3-Hydroxysebacic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15) INCHIAUX=OQYZCCKCJQWHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425781 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425781 SCANS=753 67.0 91.954 77.0 46.407 79.0 31.829 81.0 26.269 91.0 100.0 92.0 17.305 93.0 34.201 95.0 39.215 105.0 15.315 119.0 15.533 END IONS BEGIN IONS TITLE=CCMSLIB00000425782 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01868-1753 5-Methoxysalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(C(O)=O)=C(O)C=C1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425782 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425782 SCANS=754 54.103 8.638 68.638 11.307 71.896 12.642 72.648 22.811 83.424 17.393 83.926 17.432 84.552 9.108 85.68 13.271 86.557 14.88 97.96 12.053 101.469 10.954 107.61 18.099 110.366 30.936 111.494 37.102 111.62 53.357 113.123 9.148 122.773 8.638 123.525 8.559 124.778 20.73 126.407 28.662 127.911 53.004 128.537 20.534 142.197 10.365 151.095 14.251 151.597 20.927 168.39 11.661 168.641 100.0 169.518 82.058 END IONS BEGIN IONS TITLE=CCMSLIB00000425783 PEPMASS=100.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05843-2461 Allyl isothiocyanate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C=CCN=C=S INCHI=InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 INCHIAUX=ZOJBYZNEUISWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425783 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425783 SCANS=755 39.28 32.89 41.28 100.0 41.54 48.385 45.11 36.09 58.74 33.814 66.92 88.253 72.8 50.288 100.05 37.764 END IONS BEGIN IONS TITLE=CCMSLIB00000425784 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01874-1767 D-threo-Isocitric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@H](CC(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)/t2-,4+/m0/s1 INCHIAUX=ODBLHEXUDAPZAU-ZAFYKAAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425784 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425784 SCANS=756 42.379 8.281 43.376 27.088 43.75 23.304 64.436 23.926 65.433 100.0 65.682 55.555 66.804 20.593 77.272 18.108 81.883 11.049 90.731 15.679 92.227 21.667 92.601 33.583 93.847 14.55 109.425 28.783 109.674 36.577 110.671 44.313 151.551 10.427 152.672 6.868 END IONS BEGIN IONS TITLE=CCMSLIB00000425785 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01972-1915 3-Aminosalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(C(O)=O)=C1O INCHI=InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=IQGMRVWUTCYCST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425785 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425785 SCANS=757 63.0 15.522 78.0 5.092 80.0 100.0 90.0 50.245 106.0 16.495 108.0 65.052 136.0 20.252 END IONS BEGIN IONS TITLE=CCMSLIB00000425786 PEPMASS=651.608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00918-1305 CE(18:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1 INCHI=InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 INCHIAUX=RJECHNNFRHZQKU-RMUVNZEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425786 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425786 SCANS=758 175.0 95.961 440.0 100.0 586.0 96.667 END IONS BEGIN IONS TITLE=CCMSLIB00000425787 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00355-569 3-Hydroxymethylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425787 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425787 SCANS=759 50.891 25.123 55.378 78.484 67.341 26.377 75.94 29.822 76.937 83.501 78.058 81.624 78.681 21.781 80.8 15.306 81.797 17.082 82.545 16.349 90.271 11.337 92.888 24.182 103.357 15.828 104.478 100.0 105.849 28.465 121.179 27.629 122.176 15.514 END IONS BEGIN IONS TITLE=CCMSLIB00000425788 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01392-1551 p-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425788 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425788 SCANS=760 65.157 61.24 77.055 87.597 92.077 100.0 93.388 18.217 94.255 12.597 119.911 41.473 137.729 6.153 END IONS BEGIN IONS TITLE=CCMSLIB00000425789 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01851-1715 L-Arabitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)C(O)[C@@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425789 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425789 SCANS=761 41.0 40.48 42.0 57.385 43.0 55.811 44.0 41.705 45.0 39.775 56.0 61.551 57.0 52.209 58.0 82.19 59.0 48.756 60.0 57.577 61.0 30.359 68.0 87.66 69.0 46.111 70.0 38.35 72.0 64.187 73.0 33.906 74.0 87.082 76.0 32.134 88.0 100.0 89.0 39.566 90.0 40.534 92.0 42.453 102.0 32.769 END IONS BEGIN IONS TITLE=CCMSLIB00000425790 PEPMASS=176.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00812-1161 N-Acetyl-L-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425790 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425790 SCANS=762 70.148 5.659 74.122 5.167 88.097 30.118 116.025 13.583 130.016 16.339 133.999 100.0 157.977 27.756 175.96 11.811 END IONS BEGIN IONS TITLE=CCMSLIB00000425791 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00870-1224 Histamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425791 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425791 SCANS=763 41.332 57.872 68.041 97.872 81.853 27.66 83.25 9.255 94.993 100.0 111.881 12.128 END IONS BEGIN IONS TITLE=CCMSLIB00000425792 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00857-1205 Pimelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425792 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425792 SCANS=764 95.112 4.492 97.086 100.0 115.048 22.656 140.989 22.656 END IONS BEGIN IONS TITLE=CCMSLIB00000425793 PEPMASS=44.9851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02786-2131 Nitrite [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]N=O INCHI=InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 INCHIAUX=IOVCWXUNBOPUCH-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425793 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425793 SCANS=765 43.0 8.459 44.0 100.0 45.0 42.785 46.0 18.045 END IONS BEGIN IONS TITLE=CCMSLIB00000425794 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11740-2496 Turanose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 INCHIAUX=RULSWEULPANCDV-PIXUTMIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425794 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425794 SCANS=766 85.02 80.4945026128 96.96 14.0109886548 99.18 7.417582709 127.02 60.439559792 135.72 6.8681318358 145.08 100.0 150.18 7.417582709 163.08 30.4945048793 211.14 5.494505106 240.3 17.0329670977 253.14 8.2417576589 259.08 35.7142840954 265.32 6.8681318358 271.08 13.7362627649 289.08 77.1978046262 289.56 8.5164835489 301.02 7.9670335822 302.16 49.7252727502 307.14 7.6923076923 309.6 6.8681318358 325.14 76.9230732967 325.68 6.8681318358 343.2 62.6373623783 343.5 6.5934068524 END IONS BEGIN IONS TITLE=CCMSLIB00000425795 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03349-2258 L-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CC(=O)NC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425795 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425795 SCANS=767 27.0 26.952 28.0 82.524 42.0 17.63 43.0 100.0 44.0 82.211 45.0 50.236 46.0 21.312 53.0 64.848 61.0 14.721 70.0 67.244 71.0 54.908 72.0 12.426 74.0 37.703 85.0 38.64 99.0 31.425 113.0 14.499 END IONS BEGIN IONS TITLE=CCMSLIB00000425796 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04110-2364 Phosphonoacetate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425796 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425796 SCANS=768 95.0 1.793 105.0 6.081 123.0 100.0 141.0 10.793 END IONS BEGIN IONS TITLE=CCMSLIB00000425797 PEPMASS=219.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00350-561 3-Hydroxysebacic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15) INCHIAUX=OQYZCCKCJQWHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425797 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425797 SCANS=769 119.0 13.843 137.0 34.79 155.0 10.98 165.0 34.137 183.0 100.0 201.0 17.146 219.0 82.477 END IONS BEGIN IONS TITLE=CCMSLIB00000425798 PEPMASS=409.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00364-581 3a,6a,7b-Trihydroxy-5b-cholanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-NTPBNISXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425798 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425798 SCANS=770 23.14 41.801 23.7 75.658 41.22 31.059 43.47 33.601 55.16 38.489 56.75 33.013 57.62 31.188 67.04 32.62 67.67 28.038 69.6 57.063 70.51 33.037 71.82 30.277 72.7 24.455 79.29 63.438 81.27 78.816 83.2 45.814 83.98 43.255 85.33 46.671 85.74 83.236 90.47 31.16 90.8 33.887 92.42 36.152 93.18 49.392 93.78 34.384 94.92 100.0 96.54 30.416 99.57 41.137 100.61 57.883 104.77 53.179 105.52 48.099 107.39 46.938 107.58 27.776 109.19 47.712 111.03 28.529 116.51 36.825 119.11 72.383 119.73 35.831 121.14 40.145 121.55 32.321 123.31 25.245 127.91 48.623 129.03 40.561 131.05 37.488 132.25 36.251 133.09 45.115 133.55 58.273 135.38 43.456 136.21 35.067 142.32 43.907 142.78 58.426 143.55 34.293 144.91 55.834 146.32 68.27 147.26 58.956 147.91 44.655 148.75 37.822 149.51 24.842 151.31 44.063 157.45 35.448 158.48 34.582 159.41 50.301 159.67 48.709 161.2 92.515 161.66 49.114 171.31 30.375 172.22 44.844 173.07 27.467 173.91 44.799 176.21 34.763 182.63 42.479 183.52 30.963 185.47 31.455 187.47 35.849 188.13 24.954 191.22 41.295 191.64 46.488 192.9 42.098 194.92 65.058 198.64 28.429 199.82 28.044 201.33 47.142 207.94 33.53 210.7 29.641 213.16 27.367 219.14 44.437 221.53 46.35 224.49 30.203 232.67 32.423 238.59 26.097 239.65 25.026 243.07 30.389 244.59 28.821 249.96 35.083 251.99 25.719 254.82 32.351 256.01 26.292 261.3 45.87 263.19 25.027 267.53 24.447 273.06 27.982 278.48 28.829 295.08 36.623 297.84 24.453 350.71 30.961 354.61 26.882 END IONS BEGIN IONS TITLE=CCMSLIB00000425799 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00163-259 D-Maltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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-DKBJLJRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425799 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425799 SCANS=771 56.1 84.843 68.72 91.581 69.72 77.954 84.48 72.669 93.86 90.551 97.99 74.059 110.24 71.26 117.64 73.846 143.59 100.0 147.6 79.612 149.42 79.767 244.33 98.48 END IONS BEGIN IONS TITLE=CCMSLIB00000425800 PEPMASS=241.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00192-307 L-Cystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425800 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425800 SCANS=772 74.045 3.477 119.927 9.633 121.949 8.365 151.869 51.128 153.884 7.754 177.856 3.242 194.872 10.15 240.871 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425801 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06219-2477 13-cis-Retinoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- INCHIAUX=SHGAZHPCJJPHSC-XFYACQKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425801 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425801 SCANS=773 67.04 48.174 69.04 48.545 78.99 21.199 80.99 95.676 90.97 47.347 104.95 100.0 118.72 23.159 130.56 30.019 144.54 26.514 END IONS BEGIN IONS TITLE=CCMSLIB00000425802 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00849-1200 Rhamnose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425802 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425802 SCANS=774 69.0 89.597 87.0 28.911 89.0 41.564 100.0 12.854 101.0 100.0 133.0 9.358 END IONS BEGIN IONS TITLE=CCMSLIB00000425803 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00729-1024 Alpha-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)C(O)=O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425803 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425803 SCANS=775 41.625 31.944 45.52 49.167 57.469 100.0 103.1 31.389 END IONS BEGIN IONS TITLE=CCMSLIB00000425804 PEPMASS=185.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00947-1343 Undecanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCC(O)=O INCHI=InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) INCHIAUX=ZDPHROOEEOARMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425804 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425804 SCANS=776 45.234 8.41 54.217 7.604 59.165 3.053 71.076 2.851 80.068 6.74 83.151 2.448 165.094 3.571 167.007 8.986 181.687 2.218 182.64 4.579 183.515 11.29 184.686 100.0 186.427 2.103 END IONS BEGIN IONS TITLE=CCMSLIB00000425805 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00694-965 L-2-Hydroxyglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](CCC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=HWXBTNAVRSUOJR-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425805 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425805 SCANS=777 73.0 23.148 75.0 5.554 77.0 5.288 84.0 6.166 85.0 100.0 89.0 3.614 105.0 3.708 117.0 6.763 END IONS BEGIN IONS TITLE=CCMSLIB00000425806 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00754-1082 3-Hydroxyisovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425806 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425806 SCANS=778 58.452 79.349 65.741 33.223 66.872 31.306 73.029 100.0 105.955 32.265 108.342 32.265 116.888 37.074 138.882 32.752 142.024 35.156 145.04 31.306 148.685 33.223 END IONS BEGIN IONS TITLE=CCMSLIB00000425807 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00262-454 Thymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425807 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425807 SCANS=779 84.076 4.938 109.772 15.25 126.961 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425808 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01847-1704 Caffeine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425808 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425808 SCANS=780 41.479 6.218 42.485 100.0 42.611 94.836 54.311 6.351 54.562 5.753 56.45 12.276 56.701 11.843 68.401 18.692 68.527 23.727 69.66 14.699 80.983 7.425 82.492 9.699 83.247 20.588 83.751 14.883 122.376 6.796 123.006 15.843 123.509 12.553 137.853 7.054 138.608 5.934 END IONS BEGIN IONS TITLE=CCMSLIB00000425809 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03406-2283 D-Serine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CO)C(O)=O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 INCHIAUX=MTCFGRXMJLQNBG-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425809 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425809 SCANS=781 60.01 100.0 69.93 2.761 87.9 5.965 105.84 6.843 END IONS BEGIN IONS TITLE=CCMSLIB00000425810 PEPMASS=45.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00990-1380 Acetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC=O INCHI=InChI=1S/C2H4O/c1-2-3/h2H,1H3 INCHIAUX=IKHGUXGNUITLKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425810 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425810 SCANS=782 29.157 53.415 30.285 100.0 30.536 47.892 31.538 50.723 40.186 35.717 41.439 31.75 42.442 29.909 43.194 20.99 44.071 40.669 45.074 82.582 46.202 67.291 48.082 69.982 END IONS BEGIN IONS TITLE=CCMSLIB00000425811 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00671-926 Indolelactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CNC2=C1C=CC=C2)C(O)=O INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425811 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425811 SCANS=783 77.123 20.765 90.927 55.738 103.02 19.672 115.051 46.995 117.089 42.077 118.26 18.443 128.051 5.601 130.034 100.0 142.09 12.978 143.191 9.016 END IONS BEGIN IONS TITLE=CCMSLIB00000425812 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00759-1090 Glycyl-L-leucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](NC(=O)CN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425812 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425812 SCANS=784 43.376 2.643 44.391 3.571 86.112 100.0 131.942 4.893 END IONS BEGIN IONS TITLE=CCMSLIB00000425813 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00393-601 3-Hexenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\CC(O)=O INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425813 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425813 SCANS=785 57.0 14.4533530623 71.0 4.826217357 81.1 5.2018056642 99.1 100.0 104.1 56.7839474994 END IONS BEGIN IONS TITLE=CCMSLIB00000425814 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02001-1935 Dimethylmalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(C(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) INCHIAUX=OREAFAJWWJHCOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425814 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425814 SCANS=786 63.0 3.616 69.0 3.035 87.0 100.0 115.0 32.598 END IONS BEGIN IONS TITLE=CCMSLIB00000425815 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00043-74 Betaine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CC([O-])=O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425815 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425815 SCANS=787 42.341 5.06 43.402 6.399 58.237 100.0 59.493 3.404 118.102 4.074 END IONS BEGIN IONS TITLE=CCMSLIB00000425817 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01878-1776 Thymol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=C(O)C=C(C)C=C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 INCHIAUX=MGSRCZKZVOBKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425817 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425817 SCANS=789 52.032 26.345 52.531 62.255 53.78 17.363 54.903 37.97 55.901 11.857 65.137 32.871 65.636 61.234 66.884 61.434 67.883 69.189 74.872 15.12 78.866 71.437 80.863 100.0 82.735 14.919 92.969 44.91 94.217 61.847 99.459 12.878 109.694 51.437 120.678 40.219 142.147 13.078 157.5 15.934 160.122 13.899 169.484 15.527 END IONS BEGIN IONS TITLE=CCMSLIB00000425820 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00161-252 L-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](N)C(O)=O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425820 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425820 SCANS=792 44.294 100.0 45.441 5.61 89.838 17.52 END IONS BEGIN IONS TITLE=CCMSLIB00000425821 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03219-2214 Sedoheptulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)C(O)C(=O)CO INCHI=InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 INCHIAUX=HSNZZMHEPUFJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425821 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425821 SCANS=793 56.0 100.0 68.0 78.597 69.0 72.433 76.0 75.461 77.0 73.974 110.0 75.977 END IONS BEGIN IONS TITLE=CCMSLIB00000425822 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00019-32 Alpha-ketoisovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)C(O)=O INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425822 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425822 SCANS=794 61.0 4.794 69.0 7.106 71.0 5.506 72.0 11.369 73.0 9.831 85.0 100.0 86.0 5.981 89.0 8.468 91.0 5.564 117.0 14.676 END IONS BEGIN IONS TITLE=CCMSLIB00000425823 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00190-301 L-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425823 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425823 SCANS=795 43.642 44.755 45.597 41.084 89.277 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425824 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00766-1106 N-Acetyl-L-alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](NC(C)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425824 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425824 SCANS=796 43.195 100.0 44.397 98.485 45.443 5.185 89.897 14.773 132.003 5.587 END IONS BEGIN IONS TITLE=CCMSLIB00000425825 PEPMASS=131.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01432-1577 Agmatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNC(N)=N INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425825 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425825 SCANS=797 72.0 100.0 97.0 2.985 114.0 32.269 131.0 55.346 END IONS BEGIN IONS TITLE=CCMSLIB00000425826 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01972-1914 3-Aminosalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(C(O)=O)=C1O INCHI=InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=IQGMRVWUTCYCST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425826 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425826 SCANS=798 80.0 1.647 108.0 4.538 136.0 100.0 154.0 3.771 END IONS BEGIN IONS TITLE=CCMSLIB00000425827 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00819-1164 Normetanephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CN INCHI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 INCHIAUX=YNYAYWLBAHXHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425827 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425827 SCANS=799 106.084 2.989 121.02 3.623 134.004 7.971 148.965 11.594 165.995 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425828 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01238-1478 N-Acetylserotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425828 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425828 SCANS=800 160.0 100.0 177.0 1.887 201.0 4.403 202.0 7.706 219.0 19.996 END IONS BEGIN IONS TITLE=CCMSLIB00000425830 PEPMASS=777.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00248-424 Thyroxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425830 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425830 SCANS=802 58.468 49.043 112.435 46.49 131.306 41.395 133.445 61.785 138.225 46.49 144.516 41.395 199.623 51.596 207.047 51.596 213.841 46.49 243.285 74.527 258.007 97.458 258.511 41.395 270.088 61.785 280.532 41.395 293.116 43.948 353.143 46.49 389.011 54.137 403.987 41.395 412.923 49.043 416.699 43.948 421.481 61.785 444.765 41.395 463.014 43.948 470.189 41.395 531.106 41.395 571.006 41.395 571.636 54.137 575.789 74.527 585.355 100.0 630.542 56.69 657.478 61.785 686.302 41.395 698.134 51.596 716.889 46.49 734.51 46.49 760.817 61.785 784.606 43.948 803.36 41.395 807.136 49.043 END IONS BEGIN IONS TITLE=CCMSLIB00000425831 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00181-286 L-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(O)=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425831 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425831 SCANS=803 134.946 10.68 138.982 18.932 151.998 100.0 162.961 5.37 180.96 81.553 197.967 71.845 END IONS BEGIN IONS TITLE=CCMSLIB00000425832 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01852-1718 All-trans-retinoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425832 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425832 SCANS=804 55.454 41.436 71.111 31.215 80.928 24.723 84.78 23.066 92.609 18.647 94.473 24.446 95.219 26.242 106.279 12.153 132.501 23.341 144.93 19.889 147.042 77.624 148.658 24.585 160.962 20.442 170.532 23.341 171.9 31.63 174.758 21.271 176.374 20.165 177.368 36.05 177.741 43.785 181.967 72.788 190.419 23.341 198.498 14.641 218.262 36.05 218.883 100.0 222.737 14.917 224.228 13.812 225.223 17.68 226.217 18.37 227.46 39.225 229.574 71.819 231.314 22.651 233.427 11.463 236.908 13.95 238.897 12.153 240.388 19.612 241.507 16.021 242.874 22.376 243.62 78.316 254.808 61.046 260.154 15.607 260.527 26.38 283.401 99.17 289.493 26.657 END IONS BEGIN IONS TITLE=CCMSLIB00000425833 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01858-1729 p-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=C(O)C=C1 INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425833 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425833 SCANS=805 60.0 6.366 66.0 7.507 67.0 5.884 78.0 5.973 80.0 20.982 81.0 9.966 90.0 11.862 91.0 5.436 93.0 13.39 106.0 5.368 108.0 100.0 109.0 44.305 END IONS BEGIN IONS TITLE=CCMSLIB00000425834 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03423-2303 D-Glutamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CCC(N)=O)C(O)=O 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-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425834 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425834 SCANS=806 41.22 40.752 56.06 100.0 64.9 14.461 83.94 47.096 END IONS BEGIN IONS TITLE=CCMSLIB00000425835 PEPMASS=415.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00852-1203 Beta-Sitosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C INCHI=InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=KZJWDPNRJALLNS-VJSFXXLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425835 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425835 SCANS=807 43.351 21.134 57.135 53.351 69.148 42.268 71.13 32.99 81.106 75.258 83.151 48.454 85.048 34.536 93.151 26.804 95.118 67.01 97.023 61.34 99.076 40.979 104.993 22.165 106.992 44.33 108.99 68.041 110.996 25.515 113.026 43.041 119.076 33.247 121.059 38.402 123.081 45.876 124.807 26.031 127.024 27.062 130.927 29.381 133.027 53.351 134.909 38.66 137.181 26.031 142.935 35.567 145.105 45.361 147.104 46.649 148.939 31.701 150.922 21.907 156.879 46.907 159.01 61.082 161.017 50.0 170.995 36.598 172.955 60.309 175.056 52.835 182.981 30.412 184.824 34.278 186.986 39.948 188.907 26.804 190.961 24.227 197.044 29.897 199.004 35.052 200.964 32.732 210.724 38.402 212.833 50.258 214.832 31.701 224.843 28.608 226.951 36.082 228.81 28.866 239.056 25.258 241.031 21.392 252.956 31.186 254.675 21.392 269.24 31.186 270.856 34.536 285.063 26.546 379.171 38.66 397.138 64.433 398.044 26.289 415.153 100.0 416.091 40.464 END IONS BEGIN IONS TITLE=CCMSLIB00000425836 PEPMASS=262.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04987-2425 Alpha-Aspartyl-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O INCHI=InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1 INCHIAUX=OAMLVOVXNKILLQ-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425836 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425836 SCANS=808 70.0 7.748 84.0 100.0 88.0 13.556 111.0 2.76 129.0 23.135 130.0 6.242 147.0 2.709 END IONS BEGIN IONS TITLE=CCMSLIB00000425837 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00112-162 Gamma-Aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)=O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425837 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425837 SCANS=809 43.291 22.817 45.281 17.031 69.012 50.655 103.962 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425838 PEPMASS=415.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00852-1202 Beta-Sitosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C INCHI=InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=KZJWDPNRJALLNS-VJSFXXLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425838 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425838 SCANS=810 113.159 1.315 143.036 1.764 271.02 1.918 285.344 1.006 287.062 2.336 361.165 1.3 369.171 1.655 379.139 6.436 380.108 2.614 383.365 1.887 397.076 18.812 397.943 7.55 398.622 1.825 415.106 100.0 415.895 37.624 416.544 12.129 END IONS BEGIN IONS TITLE=CCMSLIB00000425839 PEPMASS=313.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00801-1140 Phytanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O INCHI=InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22) INCHIAUX=RLCKHJSFHOZMDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425839 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425839 SCANS=811 66.62 60.729 69.02 80.299 69.84 42.693 71.15 100.0 71.53 42.539 81.27 53.435 95.29 30.808 END IONS BEGIN IONS TITLE=CCMSLIB00000425840 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00157-244 Hypoxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=NC=NC2=C1NC=N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425840 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425840 SCANS=812 40.337 11.986 55.204 100.0 65.123 30.479 67.113 21.918 82.067 27.74 92.026 17.123 94.118 5.736 109.855 15.325 118.981 10.531 136.835 26.712 END IONS BEGIN IONS TITLE=CCMSLIB00000425841 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02108-2007 Methylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=IDIDJDIHTAOVLG-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425841 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425841 SCANS=813 73.0 12.584 75.0 2.22 77.0 2.497 90.0 3.769 119.0 100.0 136.0 4.155 END IONS BEGIN IONS TITLE=CCMSLIB00000425842 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04321-2382 (+)-Limonene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@@H]1CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 INCHIAUX=XMGQYMWWDOXHJM-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425842 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425842 SCANS=814 67.0 10.082 75.0 9.317 80.0 21.761 81.0 10.769 92.0 16.517 93.0 8.615 94.0 35.448 95.0 23.349 108.0 15.67 109.0 9.711 118.0 13.775 119.0 8.455 136.0 100.0 137.0 35.563 END IONS BEGIN IONS TITLE=CCMSLIB00000425843 PEPMASS=308.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05005-2436 Tolnaftate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425843 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425843 SCANS=815 119.0 4.778 147.0 100.0 148.0 12.128 163.0 8.056 164.0 5.486 179.0 34.006 180.0 4.783 307.0 75.217 308.0 36.654 END IONS BEGIN IONS TITLE=CCMSLIB00000425844 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00628-857 Epitestosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425844 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425844 SCANS=816 41.571 7.417 43.566 10.5 55.449 12.167 67.351 15.25 69.37 10.917 77.282 8.75 79.293 50.333 81.297 45.0 83.23 8.333 91.26 21.667 93.249 17.833 95.237 12.833 97.225 100.0 105.187 19.167 107.206 8.333 109.172 88.0 119.131 8.417 123.148 12.333 END IONS BEGIN IONS TITLE=CCMSLIB00000425845 PEPMASS=143.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02818-2137 Alloxan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC(=O)C(=O)C(=O)N1 INCHI=InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) INCHIAUX=HIMXGTXNXJYFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425845 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425845 SCANS=817 55.0 16.6 69.0 5.48 73.0 29.387 76.0 12.255 77.0 100.0 78.0 6.408 79.0 8.658 82.0 9.876 83.0 30.02 97.0 6.699 98.0 5.348 99.0 5.587 110.0 7.864 111.0 23.642 115.0 42.361 125.0 9.239 142.0 11.331 143.0 31.851 END IONS BEGIN IONS TITLE=CCMSLIB00000425846 PEPMASS=373.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02873-2149 Deacetyldiltiazem [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O INCHI=InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=NZHUXMZTSSZXSB-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425846 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425846 SCANS=818 71.0 6.393 72.0 5.136 149.0 1.635 177.0 31.173 178.0 15.418 179.0 7.699 180.0 9.156 181.0 4.24 222.0 1.918 223.0 2.755 311.0 1.804 312.0 3.251 327.0 5.772 328.0 6.398 354.0 1.939 355.0 2.597 372.0 100.0 373.0 71.955 END IONS BEGIN IONS TITLE=CCMSLIB00000425847 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04992-2429 Benzocaine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOC(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425847 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425847 SCANS=819 64.871 100.0 65.627 26.56 91.73 52.372 119.638 26.65 END IONS BEGIN IONS TITLE=CCMSLIB00000425848 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01659-1674 Acetone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=O INCHI=InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INCHIAUX=CSCPPACGZOOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425848 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425848 SCANS=820 29.0 30.274 30.0 27.756 31.0 38.719 41.0 26.089 42.0 74.115 43.0 68.052 56.0 23.444 57.0 46.0 58.0 100.0 59.0 68.986 END IONS BEGIN IONS TITLE=CCMSLIB00000425849 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03449-2316 Beta-D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-FPRJBGLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425849 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425849 SCANS=821 40.0 30.6748466258 56.0 42.3312883436 99.0 4.4036809816 104.0 17.7840490798 122.0 4.3490797546 139.0 100.0 140.0 4.7515337423 148.0 4.1429447853 162.0 5.5797546012 163.0 5.9503067485 181.0 61.3496932515 END IONS BEGIN IONS TITLE=CCMSLIB00000425850 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00207-334 Oleic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425850 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425850 SCANS=822 57.0 22.76 71.0 39.452 81.0 15.94 83.0 14.316 85.0 33.258 95.0 16.371 97.0 18.868 99.0 15.892 109.0 13.879 111.0 19.435 115.0 12.171 125.0 16.501 135.0 20.516 139.0 18.448 143.0 14.257 149.0 24.822 153.0 19.259 157.0 13.492 163.0 21.783 167.0 19.899 171.0 16.242 177.0 19.535 181.0 17.577 185.0 15.672 191.0 14.365 195.0 13.956 199.0 17.028 213.0 13.464 247.0 92.741 248.0 20.713 265.0 96.679 266.0 24.8 283.0 100.0 284.0 24.169 END IONS BEGIN IONS TITLE=CCMSLIB00000425851 PEPMASS=130.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00223-368 Oxalacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(=O)C(O)=O INCHI=InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) INCHIAUX=KHPXUQMNIQBQEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425851 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425851 SCANS=823 41.642 27.347 43.613 100.0 59.451 26.122 87.264 74.694 131.317 10.51 END IONS BEGIN IONS TITLE=CCMSLIB00000425852 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00467-677 Nutriacholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 INCHIAUX=DXOCDBGWDZAYRQ-QPVZPPSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425852 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425852 SCANS=824 68.006 10.309 109.121 17.837 115.749 11.946 171.843 13.582 207.565 10.964 215.053 100.0 243.658 11.946 261.092 29.949 275.703 10.309 307.872 13.582 311.556 10.638 END IONS BEGIN IONS TITLE=CCMSLIB00000425853 PEPMASS=158.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00959-1363 Tiglylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C(/C)C(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425853 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425853 SCANS=825 78.0 74.959 79.0 100.0 80.0 43.867 82.0 19.577 83.0 7.973 97.0 11.324 98.0 14.462 99.0 4.279 137.0 7.347 END IONS BEGIN IONS TITLE=CCMSLIB00000425854 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00168-266 L-Asparagine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425854 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425854 SCANS=826 74.043 78.049 87.101 100.0 88.256 14.177 115.897 25.305 132.9 62.805 END IONS BEGIN IONS TITLE=CCMSLIB00000425855 PEPMASS=74.0718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01522-1623 Methylguanidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC(N)=N INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425855 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425855 SCANS=827 30.436 9.414 32.396 5.518 43.248 35.146 57.146 100.0 59.176 6.224 73.893 43.515 END IONS BEGIN IONS TITLE=CCMSLIB00000425856 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06050-2466 o-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=CC=C1O)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) INCHIAUX=WRFPVMFCRNYQNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425856 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425856 SCANS=828 119.1 4.356525457 136.2 42.9960243359 136.5 3.4023784876 147.18 3.6169147729 164.22 20.9983844575 165.18 12.3330187925 182.1 100.0 182.52 8.1829536832 END IONS BEGIN IONS TITLE=CCMSLIB00000425857 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04487-2394 (+)-(S)-Carvone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CC=C(C)C(=O)C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 INCHIAUX=ULDHMXUKGWMISQ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425857 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425857 SCANS=829 109.0 100.0 123.0 31.061 151.0 57.807 END IONS BEGIN IONS TITLE=CCMSLIB00000425859 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01930-1870 Ranitidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425859 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425859 SCANS=831 79.902 8.92 81.154 11.623 84.161 9.23 88.295 28.421 88.671 8.831 94.308 15.789 96.312 17.561 97.44 20.797 98.317 100.0 98.692 40.83 101.448 27.756 101.95 37.64 110.093 9.274 113.6 14.77 115.605 8.831 117.359 11.623 117.86 7.723 123.748 21.33 124.625 52.621 125.627 35.202 129.386 38.836 129.762 76.243 130.513 38.482 134.522 14.859 137.655 17.428 138.532 25.096 140.286 12.022 144.545 14.637 147.177 14.726 148.555 18.892 152.689 13.573 153.566 20.088 164.342 24.033 164.968 29.707 167.349 19.157 174.365 15.08 175.242 46.282 175.869 58.028 176.621 47.568 177.748 19.29 179.001 13.839 180.254 9.363 180.63 9.762 181.883 9.496 191.281 11.712 191.532 21.728 193.286 11.845 222.608 10.737 223.861 21.108 END IONS BEGIN IONS TITLE=CCMSLIB00000425860 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01855-1720 5-Hydroxytryptophol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 INCHIAUX=KQROHCSYOGBQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425860 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425860 SCANS=832 160.14 90.5751035081 160.5 4.6734462636 178.14 100.0 178.5 6.251868697 END IONS BEGIN IONS TITLE=CCMSLIB00000425861 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03407-2287 Diacetyl [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C(C)=O INCHI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INCHIAUX=QSJXEFYPDANLFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425861 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425861 SCANS=833 43.0 100.0 45.0 52.601 49.0 78.639 69.0 67.146 73.0 68.206 END IONS BEGIN IONS TITLE=CCMSLIB00000425862 PEPMASS=154.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00073-121 Dopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C(O)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425862 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425862 SCANS=834 65.193 14.108 91.091 100.0 118.995 17.842 136.891 7.676 END IONS BEGIN IONS TITLE=CCMSLIB00000425863 PEPMASS=139.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00301-514 Urocanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CNC=N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425863 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425863 SCANS=835 41.328 6.12 66.098 49.741 68.12 13.212 92.994 100.0 94.907 12.047 120.877 18.005 END IONS BEGIN IONS TITLE=CCMSLIB00000425864 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02064-1975 N-Acetylputrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425864 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425864 SCANS=836 72.0 59.069 114.0 100.0 131.0 43.851 END IONS BEGIN IONS TITLE=CCMSLIB00000425866 PEPMASS=164.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01890-1795 Acetylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CS)C(O)=O INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425866 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425866 SCANS=838 76.107 13.158 105.002 3.399 118.01 8.918 121.992 100.0 145.986 4.898 163.929 8.735 END IONS BEGIN IONS TITLE=CCMSLIB00000425867 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00860-1215 Phenylpropionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CCC1=CC=CC=C1 INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425867 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425867 SCANS=839 76.4 15.122 79.331 6.555 91.273 22.439 103.272 4.146 105.237 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425868 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00244-412 Riboflavin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425868 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425868 SCANS=840 98.0 5.567 242.0 19.58 243.0 21.779 376.0 83.661 377.0 100.0 378.0 13.89 END IONS BEGIN IONS TITLE=CCMSLIB00000425869 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00819-1165 Normetanephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CN INCHI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 INCHIAUX=YNYAYWLBAHXHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425869 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425869 SCANS=841 77.134 29.577 79.094 78.873 91.086 31.925 106.061 85.915 116.078 8.216 121.004 68.075 133.997 100.0 148.973 7.512 165.924 6.367 END IONS BEGIN IONS TITLE=CCMSLIB00000425870 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00292-496 Xanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(NC=N2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425870 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425870 SCANS=842 55.18 44.944 80.921 12.64 81.912 53.933 83.27 4.565 92.98 5.723 107.937 9.41 109.927 100.0 135.799 40.449 152.616 10.253 END IONS BEGIN IONS TITLE=CCMSLIB00000425871 PEPMASS=276.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01786-1683 Ethenodeoxyadenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21 INCHI=InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1 INCHIAUX=XQQIMTUYVDUWKJ-DJLDLDEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425871 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425871 SCANS=843 42.554 4.954 43.661 3.426 45.554 3.148 71.335 1.956 73.299 3.472 81.273 5.741 106.161 8.241 119.083 5.556 133.092 7.824 160.038 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425872 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00484-701 Vanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425872 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425872 SCANS=844 107.992 46.538 151.929 70.0 166.924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425873 PEPMASS=444.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01201-1462 Guanosine diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425873 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425873 SCANS=845 97.0 11.201 110.0 4.431 135.0 18.401 151.0 11.579 152.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425874 PEPMASS=85.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01184-1451 Methyl propenyl ketone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C\C(C)=O INCHI=InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ INCHIAUX=LABTWGUMFABVFG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425874 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425874 SCANS=846 43.162 25.197 67.027 100.0 84.97 79.59 END IONS BEGIN IONS TITLE=CCMSLIB00000425875 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00663-907 Glucaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425875 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425875 SCANS=847 43.648 14.5734770521 55.545 18.1436862898 57.509 73.140516022 59.465 54.8553870165 71.381 94.2837633517 73.345 29.283519485 75.332 20.2848363654 83.338 4.9992683997 85.318 100.0 87.22 6.9648344145 89.293 30.2833731649 133.149 4.8919670292 END IONS BEGIN IONS TITLE=CCMSLIB00000425876 PEPMASS=60.0562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01842-1692 Guanidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=N INCHI=InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) INCHIAUX=ZRALSGWEFCBTJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425876 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425876 SCANS=848 28.0 7.093 43.0 100.0 44.0 16.502 58.0 9.183 59.0 13.228 60.0 42.918 61.0 8.5 END IONS BEGIN IONS TITLE=CCMSLIB00000425877 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02024-1950 Imidazoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425877 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425877 SCANS=849 81.0 100.0 109.0 17.6 127.0 53.55 END IONS BEGIN IONS TITLE=CCMSLIB00000425878 PEPMASS=240.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00038-63 Dihydrobiopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O INCHI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) INCHIAUX=FEMXZDUTFRTWPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425878 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425878 SCANS=850 78.0 6.048 79.0 3.233 92.0 7.387 93.0 3.494 116.0 3.041 120.0 8.93 136.0 7.266 144.0 7.995 145.0 3.531 168.0 3.62 194.0 5.34 195.0 3.818 210.0 5.214 211.0 3.18 220.0 6.93 222.0 3.454 237.0 54.843 238.0 100.0 239.0 61.314 END IONS BEGIN IONS TITLE=CCMSLIB00000425879 PEPMASS=143.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00469-685 5-Hydroxymethyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425879 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425879 SCANS=851 53.219 7.219 54.265 69.767 55.264 100.0 70.113 34.109 81.075 6.202 82.074 57.364 124.205 6.395 125.079 14.147 143.015 5.233 END IONS BEGIN IONS TITLE=CCMSLIB00000425881 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01964-1913 Caffeic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C/C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425881 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425881 SCANS=853 62.0 23.877 63.0 9.241 64.0 6.067 76.0 23.017 77.0 6.632 78.0 4.838 88.0 100.0 89.0 46.906 90.0 5.606 116.0 8.261 164.0 5.231 END IONS BEGIN IONS TITLE=CCMSLIB00000425882 PEPMASS=232.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00736-1045 Isobutyryl-L-carnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 INCHIAUX=LRCNOZRCYBNMEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425882 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425882 SCANS=854 56.0 4.452 59.0 7.751 84.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425883 PEPMASS=141.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02820-2142 Methylimidazoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CC(O)=O)=C1 INCHI=InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) INCHIAUX=ZHCKPJGJQOPTLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425883 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425883 SCANS=855 42.0 100.0 54.0 34.678 68.0 52.853 81.0 64.771 95.0 56.403 96.0 12.352 END IONS BEGIN IONS TITLE=CCMSLIB00000425884 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00306-523 Tyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425884 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425884 SCANS=856 77.087 100.0 91.051 34.954 93.096 15.972 102.954 35.648 120.924 18.287 END IONS BEGIN IONS TITLE=CCMSLIB00000425885 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00546-769 Epietiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-XRJZGPCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425885 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425885 SCANS=857 59.927 62.607 69.377 100.0 87.419 56.999 90.487 73.823 133.814 55.137 163.764 56.999 190.525 55.137 193.839 58.883 194.699 55.137 201.941 96.254 254.732 96.254 267.133 79.43 285.182 53.275 293.654 55.137 303.477 62.607 END IONS BEGIN IONS TITLE=CCMSLIB00000425886 PEPMASS=202.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00832-1182 Capryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425886 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425886 SCANS=858 56.39 12.038 56.892 100.0 57.52 79.736 67.431 8.184 75.461 12.99 76.088 25.123 76.59 16.463 END IONS BEGIN IONS TITLE=CCMSLIB00000425887 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00752-1074 Methylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425887 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425887 SCANS=859 82.794 10.336 83.542 7.477 100.49 55.294 101.487 100.0 101.612 69.929 128.407 29.689 128.906 34.269 129.529 23.363 147.476 6.262 END IONS BEGIN IONS TITLE=CCMSLIB00000425888 PEPMASS=101.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00753-1077 3-Hexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)CC INCHI=InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 INCHIAUX=PFCHFHIRKBAQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425888 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425888 SCANS=860 59.04 15.9265148264 83.1 32.1640010055 101.04 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425889 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00299-509 Xanthosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425889 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425889 SCANS=861 41.344 14.625 43.327 21.375 45.31 17.625 55.216 38.0 57.199 54.0 59.221 8.0 61.188 17.5 69.127 29.75 71.11 21.0 73.1 26.375 85.068 24.125 97.036 6.781 109.988 41.5 135.901 100.0 152.875 36.5 END IONS BEGIN IONS TITLE=CCMSLIB00000425890 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00321-536 2-Hydroxyadipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCC(O)=O)C(O)=O INCHI=InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=OTTXIFWBPRRYOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425890 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425890 SCANS=862 41.651 44.333 43.63 100.0 45.562 53.333 55.503 12.917 59.422 92.0 69.451 7.75 71.392 47.667 161.176 15.75 END IONS BEGIN IONS TITLE=CCMSLIB00000425891 PEPMASS=115.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03671-2341 2-Heptanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(C)=O INCHI=InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 INCHIAUX=CATSNJVOTSVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425891 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425891 SCANS=863 55.13 14.59 73.94 100.0 92.16 15.247 END IONS BEGIN IONS TITLE=CCMSLIB00000425893 PEPMASS=262.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04987-2424 Alpha-Aspartyl-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O INCHI=InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1 INCHIAUX=OAMLVOVXNKILLQ-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425893 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425893 SCANS=865 84.0 11.693 101.0 3.113 129.0 16.461 130.0 2.354 147.0 18.844 209.0 3.341 226.0 5.901 227.0 2.113 244.0 5.154 245.0 8.27 262.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425894 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00151-230 Estradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 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-ZBRFXRBCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425894 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425894 SCANS=866 95.063 1.734 107.007 14.298 109.045 2.098 121.029 1.734 132.983 4.795 135.028 22.26 144.889 2.119 146.974 3.211 148.934 3.232 158.975 18.75 172.921 5.18 178.995 1.734 184.914 2.162 255.025 20.719 273.09 100.0 274.355 4.088 END IONS BEGIN IONS TITLE=CCMSLIB00000425895 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00055-88 Cellobiose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425895 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425895 SCANS=867 57.462 3.36 61.382 7.705 69.31 8.134 71.313 3.489 73.278 5.009 81.261 4.003 85.253 100.0 87.249 3.938 91.226 9.675 97.183 12.928 99.187 3.981 109.115 7.363 115.12 3.981 127.117 19.349 145.098 23.63 163.021 12.928 END IONS BEGIN IONS TITLE=CCMSLIB00000425897 PEPMASS=215.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00888-1252 Undecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425897 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425897 SCANS=869 41.609 40.417 43.611 15.0 45.52 43.75 54.464 100.0 57.464 60.833 58.555 12.708 69.341 15.208 71.328 19.792 80.253 36.042 81.196 25.625 195.749 15.0 197.333 90.0 214.364 39.583 215.285 98.333 END IONS BEGIN IONS TITLE=CCMSLIB00000425898 PEPMASS=267.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01924-1853 Atenolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425898 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425898 SCANS=870 55.445 10.3 56.206 21.95 56.586 13.494 58.235 41.435 58.615 15.293 71.802 38.214 73.451 30.94 74.212 59.416 74.846 22.969 90.57 15.454 98.305 33.357 98.686 16.929 115.425 10.864 115.679 27.371 116.82 17.011 120.498 11.857 132.292 12.072 133.434 15.372 144.468 53.138 144.595 100.0 145.609 43.798 146.624 10.193 162.224 33.625 163.112 20.393 164.127 14.568 171.61 10.891 172.751 14.568 177.444 13.172 178.206 64.331 180.235 26.565 189.368 45.463 189.875 66.502 190.509 18.782 193.173 10.891 207.76 23.614 208.521 10.461 224.251 27.532 224.885 27.264 266.496 15.587 267.13 55.659 267.638 23.614 END IONS BEGIN IONS TITLE=CCMSLIB00000425899 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00808-1156 N-Butyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=WPSSBBPLVMTKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425899 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425899 SCANS=871 41.684 10.079 43.662 100.0 71.377 23.037 76.341 10.995 END IONS BEGIN IONS TITLE=CCMSLIB00000425900 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00921-1311 Cholestenone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=NYOXRYYXRWJDKP-GYKMGIIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425900 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425900 SCANS=872 55.0 39.286 57.0 38.924 67.0 39.445 69.0 60.647 71.0 30.207 79.0 37.084 80.0 33.169 81.0 94.854 82.0 55.625 83.0 45.996 91.0 31.827 93.0 51.101 94.0 37.172 95.0 87.104 96.0 100.0 97.0 54.092 98.0 31.037 105.0 33.889 107.0 61.06 108.0 95.264 109.0 71.265 110.0 32.343 121.0 31.378 122.0 44.439 123.0 31.906 161.0 33.606 END IONS BEGIN IONS TITLE=CCMSLIB00000425901 PEPMASS=187.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00784-1121 Azelaic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC(O)=O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425901 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425901 SCANS=873 41.277 33.908 45.179 8.728 54.116 47.701 57.183 78.161 67.134 8.333 69.125 36.063 71.021 8.908 80.029 30.46 81.028 8.118 95.024 100.0 96.984 45.977 122.995 19.828 124.775 26.006 168.936 23.42 184.303 7.651 185.17 16.092 186.084 38.506 187.06 87.356 188.122 8.118 END IONS BEGIN IONS TITLE=CCMSLIB00000425902 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00898-1271 1-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CCN)=C1 INCHI=InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3 INCHIAUX=FHQDWPCFSJMNCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425902 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425902 SCANS=874 108.498 44.954 109.367 100.0 109.615 76.773 126.249 20.93 126.621 15.057 END IONS BEGIN IONS TITLE=CCMSLIB00000425903 PEPMASS=195.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01867-1751 4-Aminohippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(=O)NCC(O)=O INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425903 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425903 SCANS=875 92.051 41.135 92.678 25.496 119.406 44.125 120.158 100.0 120.535 60.566 148.393 14.121 149.397 14.103 END IONS BEGIN IONS TITLE=CCMSLIB00000425904 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00639-875 Galactaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425904 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425904 SCANS=876 41.638 15.882 43.624 71.765 45.564 20.588 47.566 6.066 55.491 41.176 57.47 50.0 59.441 72.941 71.357 100.0 73.321 46.471 75.293 15.147 85.169 18.971 89.254 8.272 END IONS BEGIN IONS TITLE=CCMSLIB00000425905 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00205-328 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425905 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425905 SCANS=877 105.0 70.424 137.0 13.312 165.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425906 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00014-22 Deoxycytidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425906 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425906 SCANS=878 112.034 100.0 117.031 2.953 227.973 2.163 END IONS BEGIN IONS TITLE=CCMSLIB00000425908 PEPMASS=243.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02327-2059 1,11-Undecanedicarboxylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425908 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425908 SCANS=880 56.0 8.834 57.0 15.059 80.0 18.954 82.0 44.426 152.0 23.012 153.0 42.218 178.0 10.548 180.0 54.569 181.0 43.839 182.0 10.661 224.0 100.0 225.0 55.478 226.0 9.749 242.0 9.176 END IONS BEGIN IONS TITLE=CCMSLIB00000425909 PEPMASS=250.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01915-1830 Alendronic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)(P(O)(O)=O)P(O)(O)=O INCHI=InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) INCHIAUX=OGSPWJRAVKPPFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425909 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425909 SCANS=881 58.56 76.247 59.679 17.513 77.449 100.0 86.023 47.745 91.739 18.379 94.722 15.355 98.823 23.127 118.707 16.221 121.689 14.923 126.288 15.355 144.681 52.061 150.274 77.112 187.56 15.355 222.24 14.923 301.428 16.653 END IONS BEGIN IONS TITLE=CCMSLIB00000425910 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00729-1023 Alpha-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)C(O)=O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425910 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425910 SCANS=882 45.574 28.041 57.493 67.568 103.248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425911 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02055-1971 o-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=CC=C1O INCHI=InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 INCHIAUX=QWVGKYWNOKOFNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425911 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425911 SCANS=883 60.0 5.138 66.0 18.653 67.0 7.432 78.0 6.043 80.0 22.51 81.0 10.363 90.0 10.228 93.0 11.199 106.0 6.841 108.0 100.0 109.0 51.405 END IONS BEGIN IONS TITLE=CCMSLIB00000425912 PEPMASS=155.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00226-375 Orotic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425912 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425912 SCANS=884 40.361 34.322 42.201 100.0 66.208 3.099 67.254 3.443 68.151 6.303 110.835 28.602 154.952 2.542 END IONS BEGIN IONS TITLE=CCMSLIB00000425913 PEPMASS=146.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03464-2320 4-Guanidinobutanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425913 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425913 SCANS=885 69.0 29.396 83.0 4.206 86.0 100.0 87.0 47.859 111.0 4.3 146.0 4.7 END IONS BEGIN IONS TITLE=CCMSLIB00000425914 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03075-2191 Flavone [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425914 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425914 SCANS=886 100.0 16.692 101.0 11.129 192.0 2.69 220.0 100.0 221.0 52.618 222.0 17.438 END IONS BEGIN IONS TITLE=CCMSLIB00000425915 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00849-1201 Rhamnose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425915 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425915 SCANS=887 69.0 100.0 73.0 27.813 87.0 26.659 89.0 14.529 101.0 34.077 133.0 14.287 END IONS BEGIN IONS TITLE=CCMSLIB00000425916 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01861-1740 3-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425916 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425916 SCANS=888 53.264 15.309 54.008 22.835 55.125 16.333 55.622 20.02 56.739 22.835 63.938 39.989 65.427 14.285 66.42 17.409 67.289 38.862 67.91 45.775 69.151 27.905 70.889 27.291 80.322 23.194 80.943 100.0 81.563 52.123 82.804 27.188 84.294 11.572 85.411 17.255 85.535 30.67 93.976 15.719 96.334 25.959 96.83 12.391 99.313 13.158 108.498 19.815 109.243 13.568 120.911 15.771 END IONS BEGIN IONS TITLE=CCMSLIB00000425917 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00308-525 3b-Hydroxy-5-cholenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O3/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/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=HIAJCGFYHIANNA-QIZZZRFXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425917 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425917 SCANS=889 96.987 100.0 107.078 5.024 108.466 24.664 143.031 20.368 191.603 5.791 257.34 6.559 286.742 30.956 310.972 17.454 356.785 78.213 END IONS BEGIN IONS TITLE=CCMSLIB00000425918 PEPMASS=159.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11624-2491 Decyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCO INCHI=InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 INCHIAUX=MWKFXSUHUHTGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425918 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425918 SCANS=890 58.1 28.304 117.52 100.0 158.72 46.229 END IONS BEGIN IONS TITLE=CCMSLIB00000425919 PEPMASS=285.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00672-929 Hexadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425919 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425919 SCANS=891 54.417 20.486 55.29 15.856 56.038 9.375 57.519 100.0 71.229 6.597 75.134 6.019 79.858 6.597 80.529 12.269 83.179 7.407 91.381 4.861 97.026 4.282 166.448 4.282 209.56 4.398 257.77 4.514 269.053 5.787 END IONS BEGIN IONS TITLE=CCMSLIB00000425920 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00575-803 DL-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCCC(N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425920 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425920 SCANS=892 87.0 5.608 88.0 4.645 89.0 7.799 90.0 7.053 117.0 4.706 118.0 3.41 133.0 29.926 134.0 32.435 135.0 91.483 136.0 100.0 137.0 41.987 268.0 3.281 269.0 12.203 270.0 7.626 END IONS BEGIN IONS TITLE=CCMSLIB00000425921 PEPMASS=537.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00561-784 B-Carotene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C INCHI=InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHIAUX=OENHQHLEOONYIE-JLTXGRSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425921 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425921 SCANS=893 52.585 10.574 92.439 13.461 172.277 12.979 333.09 100.0 352.844 11.536 372.356 48.074 377.234 11.536 409.185 95.19 461.628 10.574 536.519 12.5 542.74 12.5 END IONS BEGIN IONS TITLE=CCMSLIB00000425922 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01659-1672 Acetone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=O INCHI=InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INCHIAUX=CSCPPACGZOOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425922 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425922 SCANS=894 31.0 25.173 41.0 8.32 58.0 100.0 59.0 16.057 END IONS BEGIN IONS TITLE=CCMSLIB00000425923 PEPMASS=124.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01488-1605 Nicotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425923 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425923 SCANS=895 53.205 37.897 78.111 96.825 80.071 100.0 123.834 37.302 END IONS BEGIN IONS TITLE=CCMSLIB00000425924 PEPMASS=93.0552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00131-200 Glycerol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)CO INCHI=InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 INCHIAUX=PEDCQBHIVMGVHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425924 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425924 SCANS=896 57.389 100.0 57.513 93.312 75.065 15.088 75.563 10.63 END IONS BEGIN IONS TITLE=CCMSLIB00000425925 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60263-1223 Histamium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425925 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425925 SCANS=897 83.047 8.26 95.04 100.0 111.998 76.652 END IONS BEGIN IONS TITLE=CCMSLIB00000425926 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00745-1060 Homocarnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O INCHI=InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 INCHIAUX=CCLQKVKJOGVQLU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425926 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425926 SCANS=898 68.921 6.867 83.005 8.262 86.034 18.133 93.099 4.936 95.082 24.678 110.041 100.0 155.943 12.768 END IONS BEGIN IONS TITLE=CCMSLIB00000425927 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01857-1728 1,3-Dimethyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) INCHIAUX=OTSBKHHWSQYEHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425927 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425927 SCANS=899 57.142 32.343 66.038 34.209 68.293 31.407 68.794 33.276 69.546 20.676 70.673 58.122 71.551 44.24 76.186 30.592 77.314 52.291 78.191 23.943 78.692 18.577 79.569 16.711 80.822 28.375 82.326 30.941 90.47 25.11 92.726 40.742 95.607 51.589 96.735 14.494 98.489 33.509 104.504 12.976 106.133 21.027 111.145 23.71 112.273 44.707 113.024 56.256 113.526 49.841 115.781 13.909 117.285 20.094 117.911 22.893 118.538 100.0 127.685 25.11 152.246 16.011 153.374 36.659 156.256 23.477 165.78 21.96 168.161 17.759 178.311 30.825 179.439 42.841 180.317 33.624 180.693 84.721 181.57 18.459 192.974 28.493 193.601 33.158 195.606 29.775 END IONS BEGIN IONS TITLE=CCMSLIB00000425928 PEPMASS=254.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00845-1191 Neopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) INCHIAUX=BMQYVXCPAOLZOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425928 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425928 SCANS=900 93.136 7.424 94.19 7.493 122.179 8.391 123.943 16.851 132.774 8.115 133.57 7.355 135.553 6.837 145.016 45.856 147.007 27.486 148.92 18.508 160.976 39.227 162.678 9.669 164.458 19.061 165.286 13.536 172.969 27.072 175.062 22.928 177.022 58.564 178.318 19.337 188.633 7.804 189.797 74.586 192.405 48.619 193.412 55.249 194.302 15.331 205.992 100.0 217.956 12.431 235.979 13.674 END IONS BEGIN IONS TITLE=CCMSLIB00000425929 PEPMASS=91.0759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03156-2204 2,3-Butanediol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)O INCHI=InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 INCHIAUX=OWBTYPJTUOEWEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425929 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425929 SCANS=901 38.0 14.489 39.0 26.495 41.0 20.89 50.0 10.43 62.0 15.11 63.0 7.833 64.0 100.0 65.0 54.09 90.0 44.12 91.0 23.753 END IONS BEGIN IONS TITLE=CCMSLIB00000425930 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00167-264 L-Threonine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](N)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425930 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425930 SCANS=902 46.233 3.771 56.214 100.0 57.385 18.994 74.062 29.609 84.037 3.108 119.858 9.078 END IONS BEGIN IONS TITLE=CCMSLIB00000425931 PEPMASS=129.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00079-130 Dihydrothymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CNC(=O)NC1=O INCHI=InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) INCHIAUX=NBAKTGXDIBVZOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425931 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425931 SCANS=903 41.353 100.0 43.352 4.143 44.344 4.964 56.187 25.857 58.233 18.571 69.132 49.143 73.098 6.036 84.083 9.143 86.105 8.286 128.955 7.607 END IONS BEGIN IONS TITLE=CCMSLIB00000425932 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01490-1608 Vanylglycol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CO INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425932 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425932 SCANS=904 93.0 10.526 120.0 2.813 121.0 100.0 149.0 2.453 150.0 15.238 END IONS BEGIN IONS TITLE=CCMSLIB00000425933 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00927-1318 Valerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11) INCHIAUX=NYZBWOSRZJKQAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425933 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425933 SCANS=905 57.521 29.644 76.341 100.0 85.335 87.747 160.123 4.521 END IONS BEGIN IONS TITLE=CCMSLIB00000425934 PEPMASS=189.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB04095-2362 5-Methoxytryptamine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2CCN)C=C1 INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425934 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425934 SCANS=906 143.0 100.0 144.0 11.532 145.0 2.368 173.0 6.105 174.0 4.151 END IONS BEGIN IONS TITLE=CCMSLIB00000425935 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00234-392 Testosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425935 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425935 SCANS=907 79.126 3.533 81.124 6.114 83.084 4.959 93.108 3.957 95.122 4.688 97.097 100.0 105.068 2.683 107.082 3.55 109.05 79.348 119.051 2.293 121.041 3.074 123.032 6.454 133.002 1.817 145.034 2.361 147.009 2.48 159.026 2.582 161.009 1.851 175.033 1.8 289.049 2.565 END IONS BEGIN IONS TITLE=CCMSLIB00000425936 PEPMASS=99.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01470-1594 Tiglic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C(/C)C(O)=O INCHI=InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ INCHIAUX=UIERETOOQGIECD-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425936 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425936 SCANS=908 39.711 7.835 54.722 11.62 55.563 42.077 95.408 8.803 96.367 11.004 97.263 20.423 98.152 43.31 99.352 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425937 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00055-87 Cellobiose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425937 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425937 SCANS=909 85.237 9.283 91.265 1.206 97.23 1.132 127.093 4.573 145.067 18.658 145.66 1.315 163.075 100.0 163.629 1.465 180.953 6.342 181.593 1.074 271.053 1.212 289.014 2.091 325.006 12.684 325.677 2.045 343.121 11.949 343.769 2.022 END IONS BEGIN IONS TITLE=CCMSLIB00000425938 PEPMASS=167.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01886-1787 3-Methylxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)NC1=O INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425938 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425938 SCANS=910 69.187 7.31 83.867 10.67 94.031 6.927 94.533 12.607 96.039 24.435 96.792 14.345 98.925 6.952 121.386 7.972 123.394 36.614 124.021 56.319 124.523 52.497 125.653 17.532 148.492 29.478 148.994 40.06 149.747 7.484 166.437 53.573 166.688 100.0 167.567 76.723 END IONS BEGIN IONS TITLE=CCMSLIB00000425939 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02390-2094 3-Cresotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(=CC=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=WHSXTWFYRGOBGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425939 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425939 SCANS=911 65.0 1.866 77.0 100.0 79.0 10.341 135.0 2.06 END IONS BEGIN IONS TITLE=CCMSLIB00000425940 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00555-778 3-Methyladipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CCC(O)=O)CC(O)=O INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=SYEOWUNSTUDKGM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425940 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425940 SCANS=912 41.63 25.335 53.573 60.714 54.562 71.875 67.458 62.054 80.333 50.0 81.331 68.75 95.276 100.0 97.256 75.893 115.322 30.804 157.885 17.969 159.18 73.214 END IONS BEGIN IONS TITLE=CCMSLIB00000425941 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01859-1732 Acetaminophen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425941 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425941 SCANS=913 43.953 14.863 54.854 9.369 69.39 11.293 69.515 15.825 82.923 9.249 84.051 13.54 89.565 17.871 90.567 33.629 92.447 11.093 93.199 17.31 96.457 31.464 96.707 27.776 99.214 8.968 106.732 10.692 109.113 13.54 109.615 81.873 111.118 68.321 111.745 66.475 122.522 9.288 123.775 14.141 134.427 41.931 135.681 12.778 151.471 56.208 152.349 100.0 152.725 19.916 174.657 12.456 END IONS BEGIN IONS TITLE=CCMSLIB00000425942 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00706-987 L-Aspartyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=YZQCXOFQZKCETR-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425942 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425942 SCANS=914 88.096 10.377 120.05 13.836 166.006 78.616 175.001 6.486 199.942 12.893 217.098 6.643 220.948 24.686 234.966 59.119 245.649 53.459 263.034 34.277 280.997 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425943 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01051-1405 Glyceraldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C=O INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425943 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425943 SCANS=915 42.418 46.976 43.316 87.097 45.299 35.685 59.118 23.79 60.172 33.468 61.109 100.0 88.944 26.613 89.966 39.113 90.919 99.194 91.668 21.573 END IONS BEGIN IONS TITLE=CCMSLIB00000425944 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01372-1541 Thiamine pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N INCHI=InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 INCHIAUX=AYEKOFBPNLCAJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425944 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425944 SCANS=916 121.0 11.351 122.0 19.432 123.0 9.51 202.0 1.275 223.0 2.124 224.0 3.428 225.0 1.238 303.0 6.724 304.0 11.181 305.0 3.578 345.0 1.395 346.0 1.092 347.0 1.652 348.0 1.172 425.0 100.0 426.0 48.254 END IONS BEGIN IONS TITLE=CCMSLIB00000425945 PEPMASS=122.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00574-801 L-Cysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CS)C(O)=O INCHI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 INCHIAUX=XUJNEKJLAYXESH-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425945 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425945 SCANS=917 42.322 4.585 43.368 10.197 59.139 100.0 76.066 44.737 86.996 7.895 121.835 9.211 END IONS BEGIN IONS TITLE=CCMSLIB00000425947 PEPMASS=157.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04812-2404 2,5-Furandicarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(O1)C(O)=O INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425947 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425947 SCANS=919 39.37 55.509 67.04 49.193 94.4 25.721 94.97 100.0 95.54 31.154 138.48 30.103 138.98 42.535 END IONS BEGIN IONS TITLE=CCMSLIB00000425948 PEPMASS=115.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00134-208 Fumaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425948 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425948 SCANS=920 45.152 48.846 69.18 7.404 70.889 91.154 112.046 8.173 112.975 14.423 113.717 27.692 114.934 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425949 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00663-908 Glucaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425949 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425949 SCANS=921 41.676 16.573 43.648 69.101 45.595 24.438 47.598 7.69 55.53 53.371 57.493 61.798 59.473 77.528 71.381 100.0 73.345 57.865 75.348 18.68 84.367 8.427 85.333 23.876 89.247 8.111 END IONS BEGIN IONS TITLE=CCMSLIB00000425950 PEPMASS=133.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00665-910 Leucinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIAUX=LVRFTAZAXQPQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425950 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425950 SCANS=922 51.776 37.59 53.655 30.045 55.284 70.099 56.412 28.539 58.918 34.436 60.171 51.994 68.441 67.356 68.942 100.0 69.694 53.228 70.571 33.474 72.326 37.452 73.579 42.253 77.839 37.866 78.716 15.644 104.906 20.994 105.533 25.247 111.423 22.09 131.849 16.33 END IONS BEGIN IONS TITLE=CCMSLIB00000425951 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01895-1811 Salicylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425951 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425951 SCANS=923 56.766 12.69 58.136 26.896 64.484 11.252 65.106 77.575 65.604 53.996 70.334 14.335 70.708 12.716 82.409 14.232 92.368 25.637 93.488 79.864 93.737 38.866 97.471 31.16 97.969 27.769 110.791 43.283 120.377 36.269 121.248 100.0 121.622 65.888 END IONS BEGIN IONS TITLE=CCMSLIB00000425952 PEPMASS=444.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01201-1461 Guanosine diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425952 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425952 SCANS=924 97.0 7.217 151.0 2.463 152.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425953 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00130-198 Homogentisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=C(O)C=CC(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425953 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425953 SCANS=925 43.0 18.504 67.0 87.741 77.0 16.589 95.0 56.815 123.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425956 PEPMASS=297.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01928-1865 Hydrochlorothiazide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425956 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425956 SCANS=928 69.131 34.172 89.22 11.095 94.527 14.793 101.419 12.13 102.699 14.201 106.828 34.467 108.592 100.0 109.755 67.456 113.103 11.391 118.059 30.917 123.406 17.308 124.21 30.178 130.096 11.982 133.397 15.385 135.88 11.982 139.189 14.793 140.11 10.503 144.724 12.722 156.16 17.16 166.401 21.302 172.405 17.012 186.566 24.112 END IONS BEGIN IONS TITLE=CCMSLIB00000425957 PEPMASS=281.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01848-1707 Imipramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425957 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425957 SCANS=929 55.632 58.822 57.35 52.352 58.945 9.41 67.782 47.648 69.132 7.941 70.114 6.762 71.096 100.0 72.446 6.47 72.568 7.059 75.637 9.117 80.914 20.294 85.455 6.762 85.701 7.645 91.714 7.059 101.288 7.645 102.27 6.47 104.847 7.941 105.584 9.117 108.775 8.527 130.377 7.352 132.095 7.352 138.846 7.941 144.37 10.292 152.349 6.47 159.836 34.705 165.483 7.352 169.043 6.762 174.075 10.881 178.74 8.234 182.055 7.645 185.246 10.588 188.683 8.527 191.875 8.234 198.75 6.762 205.379 7.941 212.131 7.352 218.637 7.645 228.459 6.47 231.773 7.645 233.738 9.117 240.122 6.762 240.367 6.762 245.033 7.645 253.382 7.352 267.01 7.352 272.412 6.762 274.991 9.117 291.812 9.706 298.32 8.234 299.916 7.059 301.635 8.824 304.951 9.117 307.775 7.645 311.581 7.059 318.581 8.234 321.65 6.762 324.106 6.47 328.281 8.527 331.597 8.234 335.035 6.47 336.632 6.762 348.175 7.059 349.28 7.059 END IONS BEGIN IONS TITLE=CCMSLIB00000425958 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05812-2458 Geraniol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CO INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- INCHIAUX=GLZPCOQZEFWAFX-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425958 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425958 SCANS=930 67.02 4.2452028808 77.04 3.1244693543 79.02 17.5411786093 81.06 100.0 95.04 39.3360513245 109.08 8.0276787583 137.16 16.1657336589 155.16 3.6381389735 END IONS BEGIN IONS TITLE=CCMSLIB00000425959 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00641-880 L-Glutamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425959 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425959 SCANS=931 41.348 10.809 56.23 23.235 84.085 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425960 PEPMASS=403.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02902-2158 Delta-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 INCHI=InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 INCHIAUX=GZIFEOYASATJEH-VHFRWLAGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425960 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425960 SCANS=932 96.0 3.169 110.0 3.222 136.0 24.12 137.0 32.398 150.0 3.12 151.0 3.063 176.0 4.04 206.0 3.249 402.0 70.796 403.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425961 PEPMASS=157.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03352-2259 Menthol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O INCHI=InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 INCHIAUX=NOOLISFMXDJSKH-KXUCPTDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425961 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425961 SCANS=933 54.0 15.054 55.0 7.999 56.0 14.993 57.0 9.086 68.0 36.311 69.0 11.989 70.0 15.502 82.0 26.976 83.0 8.442 84.0 100.0 85.0 31.815 96.0 22.454 97.0 9.939 98.0 22.866 99.0 8.169 110.0 14.779 115.0 10.429 126.0 24.48 127.0 7.723 128.0 13.571 156.0 57.91 157.0 22.002 END IONS BEGIN IONS TITLE=CCMSLIB00000425962 PEPMASS=130.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01921-1844 1,1-Dimethylbiguanide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=N)NC(N)=N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425962 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425962 SCANS=934 60.0 38.0625179399 68.04 5.4732894288 71.04 44.1465057147 85.08 49.5765118858 88.08 43.6668634402 113.1 45.8934466336 130.14 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425963 PEPMASS=110.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01169-1445 4-Aminophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(O)C=C1 INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425963 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425963 SCANS=935 65.0 7.431 82.0 2.95 92.0 13.589 93.0 12.687 110.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425964 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00746-1062 Hydroxyisocaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LVRFTAZAXQPQHI-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425964 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425964 SCANS=936 45.599 12.616 85.37 75.926 131.239 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425965 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03312-2237 Daidzein [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425965 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425965 SCANS=937 136.87 34.965 180.91 26.628 198.46 8.3 198.87 45.266 254.86 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425966 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00878-1240 Ergosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C INCHI=InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 INCHIAUX=DNVPQKQSNYMLRS-KQYMERMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425966 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425966 SCANS=938 43.306 88.235 55.241 43.316 57.161 24.866 67.144 34.759 69.143 100.0 70.954 41.176 79.103 31.417 81.078 90.909 82.951 52.941 84.778 21.925 90.968 43.316 93.084 62.032 95.153 55.08 97.089 31.818 105.012 41.711 107.136 40.107 108.978 47.594 116.917 21.257 118.736 28.743 120.821 30.08 130.993 36.364 133.125 26.738 134.366 20.588 142.345 29.545 143.212 35.294 144.828 48.663 146.983 34.225 154.259 22.861 155.189 30.615 156.461 35.294 157.406 39.037 158.921 41.176 160.834 24.465 167.298 19.519 168.438 29.144 169.297 31.684 170.898 35.829 171.827 22.193 172.983 33.556 179.011 30.214 180.908 26.872 181.993 26.203 183.227 36.898 185.265 28.075 186.991 22.059 192.87 21.658 194.768 38.503 197.095 30.749 198.789 27.54 207.004 25.0 208.714 28.877 211.025 33.957 212.15 21.524 215.164 19.92 218.889 20.321 220.193 24.733 221.395 24.198 222.731 25.401 224.933 22.193 234.937 24.733 237.42 23.529 247.26 20.053 248.658 25.535 END IONS BEGIN IONS TITLE=CCMSLIB00000425967 PEPMASS=492.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01532-1629 Deoxyadenosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 INCHI=InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=SUYVUBYJARFZHO-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425967 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425967 SCANS=939 80.0 21.769 81.0 11.405 135.0 100.0 136.0 62.193 END IONS BEGIN IONS TITLE=CCMSLIB00000425968 PEPMASS=167.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01886-1788 3-Methylxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)NC1=O INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425968 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425968 SCANS=940 42.21 76.647 42.587 100.0 43.59 61.286 55.385 17.403 55.636 20.704 69.187 25.335 69.563 40.767 80.48 16.503 81.232 13.681 81.734 9.983 83.491 7.275 84.244 12.668 93.906 14.148 95.411 13.545 95.788 24.345 96.666 12.202 108.838 9.539 123.394 11.804 124.398 12.646 124.649 12.145 125.778 14.637 149.119 9.414 151.754 10.37 165.057 10.108 END IONS BEGIN IONS TITLE=CCMSLIB00000425969 PEPMASS=384.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01542-1638 N-Acetyllactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O INCHI=InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1 INCHIAUX=KFEUJDWYNGMDBV-LODBTCKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425969 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425969 SCANS=941 84.0 16.121 85.0 7.652 126.0 63.444 138.0 100.0 144.0 12.607 168.0 31.333 186.0 14.186 204.0 22.822 END IONS BEGIN IONS TITLE=CCMSLIB00000425970 PEPMASS=144.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00894-1261 Vinylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC=C INCHI=InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) INCHIAUX=UKISAGFGRDHYFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425970 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425970 SCANS=942 62.21 7.194 68.45 11.186 68.99 100.0 77.33 6.764 83.97 16.897 88.46 7.315 89.46 23.714 89.71 84.105 90.52 7.381 97.73 29.494 END IONS BEGIN IONS TITLE=CCMSLIB00000425972 PEPMASS=254.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00845-1192 Neopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) INCHIAUX=BMQYVXCPAOLZOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425972 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425972 SCANS=944 55.297 15.249 66.234 45.643 67.397 29.876 68.365 30.705 77.983 25.622 79.318 25.104 80.278 29.046 81.293 31.12 82.292 21.162 91.403 28.631 92.386 14.315 93.136 96.68 94.408 48.133 95.4 31.95 96.321 20.021 105.018 15.975 105.955 100.0 107.368 44.398 108.422 31.95 109.304 23.651 118.049 57.261 119.181 59.336 120.391 28.216 122.319 45.228 123.42 34.44 124.271 20.643 132.454 29.046 133.391 44.398 134.195 63.485 135.413 20.539 136.311 14.627 145.001 62.241 146.851 71.369 147.593 43.568 149.326 22.303 160.796 37.344 163.474 20.021 164.294 27.801 165.239 14.523 176.756 32.365 177.545 17.739 191.843 24.066 192.858 48.963 206.031 16.079 END IONS BEGIN IONS TITLE=CCMSLIB00000425973 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03164-2210 Chlorogenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425973 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425973 SCANS=945 117.0 2.748 135.0 5.956 145.0 14.195 162.0 8.648 163.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425975 PEPMASS=159.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00528-747 4,5-Dihydroorotic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CC(=O)NC(=O)N1 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) INCHIAUX=UFIVEPVSAGBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425975 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425975 SCANS=947 43.309 47.549 44.441 9.191 46.26 12.377 53.209 9.804 61.188 10.294 70.166 100.0 71.368 21.569 72.305 8.088 74.109 51.471 81.003 7.322 88.029 5.545 98.944 40.196 112.99 10.907 END IONS BEGIN IONS TITLE=CCMSLIB00000425976 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03157-2206 Guanidinosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425976 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425976 SCANS=948 60.0 6.213 88.0 19.683 112.0 3.719 116.0 6.176 130.0 5.769 131.0 10.061 134.0 16.714 158.0 6.752 176.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425977 PEPMASS=274.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00667-913 L-Thyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O INCHI=InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 INCHIAUX=KKCIOUWDFWQUBT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425977 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425977 SCANS=949 93.0 11.87 94.0 26.72 109.0 23.047 119.0 100.0 141.0 8.071 165.0 7.765 169.0 19.782 183.0 3.908 187.0 5.573 211.0 13.234 215.0 82.058 228.0 11.611 END IONS BEGIN IONS TITLE=CCMSLIB00000425978 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00746-1064 Hydroxyisocaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LVRFTAZAXQPQHI-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425978 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425978 SCANS=950 41.696 17.518 43.667 8.896 45.506 100.0 51.559 7.026 67.445 10.812 69.409 67.883 74.342 11.679 85.316 31.204 130.202 9.033 131.294 29.745 END IONS BEGIN IONS TITLE=CCMSLIB00000425979 PEPMASS=154.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04816-2413 FAPy-adenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC(N)=C1NC=O INCHI=InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9) INCHIAUX=MVYUVUOSXNYQLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425979 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425979 SCANS=951 67.0 6.877 72.0 11.84 82.0 100.0 84.0 13.286 92.0 9.122 99.0 19.412 109.0 56.338 110.0 10.417 119.0 41.731 126.0 78.949 136.0 8.518 END IONS BEGIN IONS TITLE=CCMSLIB00000425980 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02404-2102 Alpha-Hydroxyhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(NC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425980 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425980 SCANS=952 77.0 79.482 104.0 5.416 105.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425981 PEPMASS=173.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00511-734 Capric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(O)=O INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425981 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425981 SCANS=953 110.1 1.6827673247 124.14 3.0435235462 125.1 18.9882616401 130.08 2.8046122545 153.18 2.9708112603 154.14 1.8385791415 171.12 100.0 171.54 3.6667705051 END IONS BEGIN IONS TITLE=CCMSLIB00000425982 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03364-2269 Quinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=CC(=O)C=C1 INCHI=InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INCHIAUX=AZQWKYJCGOJGHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425982 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425982 SCANS=954 50.0 11.597 51.0 16.861 64.0 22.277 65.0 63.915 66.0 36.135 76.0 100.0 77.0 41.2 78.0 13.379 93.0 40.096 94.0 8.924 END IONS BEGIN IONS TITLE=CCMSLIB00000425983 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01547-1647 Corticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425983 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425983 SCANS=955 79.134 11.353 81.124 20.652 83.099 24.275 87.081 13.406 91.101 9.42 93.107 25.604 95.106 24.155 97.081 55.556 101.055 12.681 105.067 21.014 107.058 30.556 109.033 30.918 119.057 21.86 121.025 100.0 123.0 44.444 131.026 20.169 133.017 27.778 135.015 36.232 143.01 17.995 145.017 29.831 147.008 33.333 148.968 13.527 154.972 8.816 156.955 27.536 159.001 29.469 160.999 20.652 163.006 27.295 168.995 17.15 171.017 31.401 172.961 20.169 174.991 24.034 182.987 14.976 184.799 11.232 186.993 17.633 188.961 13.043 194.833 8.696 196.996 14.734 198.948 8.696 208.982 11.353 210.997 14.01 222.929 10.87 228.973 11.715 241.046 9.3 250.972 9.541 269.013 10.386 293.076 8.213 329.099 14.251 END IONS BEGIN IONS TITLE=CCMSLIB00000425984 PEPMASS=111.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00957-1357 Pyrocatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=CC=C1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425984 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425984 SCANS=956 65.168 24.375 83.117 9.375 93.064 100.0 111.007 73.125 END IONS BEGIN IONS TITLE=CCMSLIB00000425985 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00705-985 Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3 INCHIAUX=VVPRQWTYSNDTEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425985 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425985 SCANS=957 43.59 4.608 57.46 6.569 60.406 14.216 71.364 9.412 85.193 100.0 99.227 3.603 144.142 3.456 END IONS BEGIN IONS TITLE=CCMSLIB00000425986 PEPMASS=225.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00732-1033 Hydroxykynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425986 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425986 SCANS=958 43.302 9.659 46.268 4.545 74.063 38.182 92.103 15.682 93.274 4.375 98.973 24.318 107.951 7.273 110.004 99.545 116.094 6.392 119.935 17.045 133.949 25.455 135.932 42.727 137.923 5.313 144.146 5.994 147.98 12.5 151.939 10.341 161.925 100.0 189.896 23.409 END IONS BEGIN IONS TITLE=CCMSLIB00000425987 PEPMASS=553.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03828-2343 D-Pantethine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425987 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425987 SCANS=959 145.0 0.883 146.0 0.939 274.0 5.988 275.0 92.147 276.0 13.198 277.0 21.354 552.0 5.496 553.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425988 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00303-518 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425988 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425988 SCANS=960 65.2 13.5 77.137 40.167 89.145 15.833 90.691 100.0 101.09 6.167 115.035 80.667 116.901 58.0 126.77 13.333 142.589 34.333 144.33 7.625 END IONS BEGIN IONS TITLE=CCMSLIB00000425989 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00133-205 Guanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425989 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425989 SCANS=961 55.194 4.063 57.185 3.958 109.938 36.667 134.908 100.0 151.938 85.0 END IONS BEGIN IONS TITLE=CCMSLIB00000425990 PEPMASS=260.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00592-818 Glucosamine 6-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425990 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425990 SCANS=962 52.218 60.23 53.21 8.284 78.401 57.795 84.234 8.284 85.227 38.314 108.185 8.824 112.156 8.013 112.777 100.0 118.858 15.858 125.932 27.223 131.269 40.21 132.261 8.556 135.985 85.66 153.236 41.02 177.315 8.284 180.542 9.095 184.514 51.029 245.834 8.556 258.621 8.013 276.622 8.556 282.953 8.556 320.2 10.448 END IONS BEGIN IONS TITLE=CCMSLIB00000425991 PEPMASS=77.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01881-1782 Propylene glycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)CO INCHI=InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INCHIAUX=DNIAPMSPPWPWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425991 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425991 SCANS=963 10.24 12.739 14.196 11.996 18.4 11.996 24.952 13.476 29.032 14.219 31.381 49.711 33.359 68.937 34.842 13.724 38.922 12.739 45.104 65.983 47.453 61.789 59.816 48.478 67.729 14.956 71.067 13.971 74.776 100.0 75.765 72.146 77.496 24.817 77.62 12.491 80.958 13.228 92.457 14.461 115.578 17.917 130.292 19.639 150.571 15.694 END IONS BEGIN IONS TITLE=CCMSLIB00000425992 PEPMASS=189.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB04095-2363 5-Methoxytryptamine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2CCN)C=C1 INCHI=InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 INCHIAUX=JTEJPPKMYBDEMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425992 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425992 SCANS=964 115.0 4.243 116.0 3.364 117.0 4.049 118.0 2.452 141.0 1.952 143.0 100.0 144.0 19.063 145.0 3.452 END IONS BEGIN IONS TITLE=CCMSLIB00000425993 PEPMASS=349.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00175-278 Inosinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425993 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425993 SCANS=965 97.225 22.243 136.477 51.477 137.106 100.0 137.609 31.888 END IONS BEGIN IONS TITLE=CCMSLIB00000425995 PEPMASS=450.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00631-861 Deoxycholic acid glycine conjugate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2 INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1 INCHIAUX=WVULKSPCQVQLCU-ZMBDPXIHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425995 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425995 SCANS=967 321.202 1.157 339.191 3.009 414.364 100.0 415.551 3.519 432.363 38.333 433.613 2.106 450.411 50.37 451.622 2.743 END IONS BEGIN IONS TITLE=CCMSLIB00000425997 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00118-168 Homovanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)=O)=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425997 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425997 SCANS=969 122.208 17.663 137.199 100.0 181.17 24.457 END IONS BEGIN IONS TITLE=CCMSLIB00000425998 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03402-2278 Pectin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(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-DTEWXJGMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425998 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425998 SCANS=970 69.0 28.344 73.0 4.868 77.0 10.254 79.0 11.629 86.0 13.299 87.0 100.0 89.0 42.342 90.0 4.996 101.0 8.898 107.0 7.339 119.0 10.127 END IONS BEGIN IONS TITLE=CCMSLIB00000425999 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01537-1631 6-Hydroxydopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=C(O)C=C(O)C(O)=C1 INCHI=InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2 INCHIAUX=DIVDFFZHCJEHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000425999 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000425999 SCANS=971 135.12 2.4067629022 153.12 100.0 153.54 3.4093824265 170.1 54.7252954304 END IONS BEGIN IONS TITLE=CCMSLIB00000426000 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00695-966 Ketoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426000 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426000 SCANS=972 61.1 13.589 69.59 30.137 90.23 100.0 90.57 77.024 99.29 14.359 END IONS BEGIN IONS TITLE=CCMSLIB00000426001 PEPMASS=133.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00665-911 Leucinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIAUX=LVRFTAZAXQPQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426001 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426001 SCANS=973 55.535 50.674 57.289 27.766 57.54 100.0 64.055 26.006 65.559 21.159 68.942 19.399 70.571 22.929 73.829 24.247 82.225 24.247 85.608 36.133 92.25 21.159 109.292 22.929 120.571 23.361 122.2 22.487 137.238 22.487 142.126 26.006 150.522 20.727 151.274 20.727 160.548 21.602 165.436 20.285 172.204 22.044 173.833 25.121 177.092 19.399 180.476 20.285 185.489 26.006 188.873 20.727 195.516 23.361 199.652 28.209 END IONS BEGIN IONS TITLE=CCMSLIB00000426002 PEPMASS=132.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00466-675 3-Methylindole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CNC2=C1C=CC=C2 INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426002 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426002 SCANS=974 77.056 5.921 79.07 5.028 89.974 25.0 103.009 3.055 104.992 11.701 116.92 100.0 130.027 4.182 131.815 14.662 END IONS BEGIN IONS TITLE=CCMSLIB00000426003 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00212-346 N-Acetylgalactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426003 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426003 SCANS=975 60.464 6.797 84.306 3.398 126.179 37.188 138.136 14.063 144.135 19.844 168.094 9.531 186.065 55.0 204.055 100.0 222.056 15.234 END IONS BEGIN IONS TITLE=CCMSLIB00000426004 PEPMASS=69.0453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01525-1625 Imidazole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=CN=C1 INCHI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INCHIAUX=RAXXELZNTBOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426004 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426004 SCANS=976 41.42 100.0 41.669 72.199 42.79 23.339 68.447 11.538 69.319 89.051 69.693 98.265 END IONS BEGIN IONS TITLE=CCMSLIB00000426006 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00920-1306 11a-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 INCHIAUX=BFZHCUBIASXHPK-ODYOLWGQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426006 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426006 SCANS=978 85.288 1.854 97.241 0.861 121.161 1.549 177.117 1.039 253.15 1.126 255.125 0.821 271.18 2.066 295.187 4.873 313.198 7.097 331.211 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426007 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04992-2427 Benzocaine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOC(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 INCHIAUX=BLFLLBZGZJTVJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426007 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426007 SCANS=979 119.72 33.169 136.39 42.264 136.77 100.0 164.48 48.223 165.09 41.064 END IONS BEGIN IONS TITLE=CCMSLIB00000426008 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00283-482 D-Ribose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426008 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426008 SCANS=980 67.0 7.469 69.0 21.939 73.0 5.54 81.0 4.555 86.0 11.593 87.0 100.0 89.0 59.362 101.0 14.197 103.0 5.324 119.0 13.087 END IONS BEGIN IONS TITLE=CCMSLIB00000426009 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00535-756 Caproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(O)=O INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426009 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426009 SCANS=981 112.195 2.514 113.015 6.178 114.06 6.07 114.872 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426010 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00955-1351 Isoferulic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426010 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426010 SCANS=982 134.183 37.209 149.199 7.219 178.153 100.0 193.16 63.566 END IONS BEGIN IONS TITLE=CCMSLIB00000426011 PEPMASS=56.9673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01453-1584 Thiocyanate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[S-]C#N INCHI=InChI=1S/CHNS/c2-1-3/h3H/p-1 INCHIAUX=ZMZDMBWJUHKJPS-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426011 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426011 SCANS=983 26.0 47.503 55.0 13.692 56.0 18.086 57.0 100.0 58.0 68.665 END IONS BEGIN IONS TITLE=CCMSLIB00000426012 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00283-481 D-Ribose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426012 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426012 SCANS=984 73.0 4.391 87.0 14.343 89.0 73.798 95.0 5.436 101.0 19.952 105.0 4.993 117.0 7.34 118.0 7.792 119.0 100.0 133.0 17.888 151.0 19.981 END IONS BEGIN IONS TITLE=CCMSLIB00000426015 PEPMASS=176.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00904-1287 Citrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCNC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426015 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426015 SCANS=987 43.302 2.498 70.104 100.0 86.043 2.272 112.998 10.115 END IONS BEGIN IONS TITLE=CCMSLIB00000426016 PEPMASS=85.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01184-1453 Methyl propenyl ketone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C\C(C)=O INCHI=InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ INCHIAUX=LABTWGUMFABVFG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426016 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426016 SCANS=988 27.338 28.011 39.209 59.138 41.209 24.273 41.594 11.275 43.145 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426017 PEPMASS=323.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01227-1473 5-Thymidylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426017 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426017 SCANS=989 81.0 100.0 110.0 2.28 127.0 4.435 END IONS BEGIN IONS TITLE=CCMSLIB00000426018 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00744-1056 Malic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC(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) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426018 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426018 SCANS=990 43.337 4.436 71.104 45.49 73.078 8.824 89.055 7.157 114.952 100.0 132.909 92.549 END IONS BEGIN IONS TITLE=CCMSLIB00000426019 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00193-311 Isocitric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(CC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426019 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426019 SCANS=991 54.917 22.931 57.188 21.604 60.216 22.311 61.225 28.056 68.541 24.168 70.055 42.993 70.812 40.077 71.695 47.325 77.245 20.368 78.002 20.278 79.138 30.089 79.642 47.855 81.535 20.633 85.445 37.69 86.328 23.548 86.707 56.777 93.14 25.228 93.771 29.471 95.79 25.846 97.43 20.19 101.214 27.349 108.405 77.287 108.91 30.974 109.541 68.357 110.928 35.392 112.064 21.338 120.39 22.046 122.03 57.224 122.661 28.321 124.68 100.0 133.258 24.079 133.637 44.762 138.81 42.552 141.207 28.321 147.641 32.741 148.777 20.278 152.183 48.916 END IONS BEGIN IONS TITLE=CCMSLIB00000426020 PEPMASS=464.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00138-211 Glycocholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C 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-MZMBZMQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426020 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426020 SCANS=992 69.191 0.893 72.248 1.235 74.151 100.0 95.119 1.429 262.146 0.603 400.352 0.792 402.329 1.577 464.321 3.869 END IONS BEGIN IONS TITLE=CCMSLIB00000426022 PEPMASS=114.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00562-787 Creatinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1CC(=O)NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426022 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426022 SCANS=994 43.225 100.0 44.372 100.0 112.772 4.446 113.927 16.302 END IONS BEGIN IONS TITLE=CCMSLIB00000426023 PEPMASS=89.1079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60243-1569 Putrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426023 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426023 SCANS=995 44.261 7.552 55.207 15.365 72.087 100.0 88.21 3.95 89.084 19.618 END IONS BEGIN IONS TITLE=CCMSLIB00000426024 PEPMASS=489.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01413-1567 Citicoline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426024 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426024 SCANS=996 60.0 1.971 86.0 7.96 87.0 6.052 97.0 1.631 104.0 2.844 112.0 3.117 113.0 1.613 125.0 4.722 166.0 5.246 167.0 3.307 183.0 2.182 184.0 100.0 185.0 49.26 264.0 10.39 265.0 5.905 END IONS BEGIN IONS TITLE=CCMSLIB00000426028 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00408-623 2-Methyl-3-ketovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)C(C)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=QTLYPQZWYOHATR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426028 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426028 SCANS=1000 84.45 46.291 84.57 76.036 129.24 34.831 130.17 43.081 130.94 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426029 PEPMASS=260.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00592-817 Glucosamine 6-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426029 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426029 SCANS=1001 56.188 64.076 56.561 12.533 58.67 16.106 60.408 52.226 66.612 28.711 68.474 77.434 69.963 31.343 72.321 100.0 72.569 33.602 80.014 94.736 81.131 40.187 83.365 39.434 84.358 53.919 84.606 79.308 85.723 36.8 96.644 25.7 97.761 97.554 98.629 42.066 104.958 18.177 113.273 36.234 114.018 41.314 115.631 57.117 126.056 45.83 140.204 14.979 154.477 52.601 155.098 29.839 156.711 30.405 161.676 36.423 169.743 55.987 184.017 18.74 199.16 30.968 212.194 52.037 259.49 19.493 260.234 14.979 END IONS BEGIN IONS TITLE=CCMSLIB00000426030 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00299-507 Xanthosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426030 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426030 SCANS=1002 57.207 0.94 73.108 1.257 85.068 1.486 115.0 2.295 132.981 18.007 152.953 100.0 284.967 4.72 END IONS BEGIN IONS TITLE=CCMSLIB00000426031 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01891-1800 m-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(=C1)C(O)=O INCHI=InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=XFDUHJPVQKIXHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426031 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426031 SCANS=1003 51.189 17.143 65.172 100.0 75.064 34.286 76.961 24.286 92.772 14.286 120.965 3.393 137.761 12.321 END IONS BEGIN IONS TITLE=CCMSLIB00000426032 PEPMASS=162.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02467-2111 A-Ketoglutaric acid oxime [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O\N=C(/CCC(O)=O)C(O)=O INCHI=InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+ INCHIAUX=RSXBEVMDACDZRB-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426032 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426032 SCANS=1004 62.9 100.0 70.02 60.065 70.74 65.001 72.55 67.057 77.04 71.509 103.41 59.758 119.21 75.347 END IONS BEGIN IONS TITLE=CCMSLIB00000426035 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00153-237 Estriol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZXXIGWHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426035 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426035 SCANS=1007 67.398 4.464 79.316 5.202 81.312 8.929 91.276 5.163 93.249 7.143 95.245 6.677 105.28 9.278 107.214 100.0 108.68 5.435 109.546 3.183 119.178 2.834 121.174 9.356 131.135 4.814 133.14 24.689 133.717 2.756 134.637 3.028 145.028 9.239 145.699 3.144 147.096 9.821 157.09 10.714 159.072 16.77 160.656 2.679 170.932 3.106 196.998 3.882 END IONS BEGIN IONS TITLE=CCMSLIB00000426036 PEPMASS=325.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00288-486 Uridine 5'-monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426036 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426036 SCANS=1008 106.0 1.85 113.0 13.267 194.0 3.293 195.0 9.646 209.0 2.544 212.0 9.417 213.0 100.0 220.0 2.039 226.0 3.137 227.0 26.796 324.0 5.334 325.0 71.195 END IONS BEGIN IONS TITLE=CCMSLIB00000426037 PEPMASS=235.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02339-2065 5-Methoxytryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426037 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426037 SCANS=1009 115.0 7.574 116.0 15.322 117.0 6.912 129.0 11.855 130.0 17.987 131.0 7.023 132.0 46.504 133.0 21.378 142.0 13.967 143.0 9.411 144.0 9.972 145.0 8.741 146.0 11.069 147.0 100.0 148.0 56.714 156.0 6.658 157.0 13.198 158.0 28.31 159.0 26.606 160.0 9.553 161.0 9.229 171.0 17.572 172.0 24.458 173.0 26.413 174.0 9.115 175.0 52.196 176.0 21.422 184.0 8.715 199.0 10.68 217.0 7.691 END IONS BEGIN IONS TITLE=CCMSLIB00000426038 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00191-306 L-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426038 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426038 SCANS=1010 43.193 79.63 45.16 21.528 46.26 39.12 55.196 8.102 56.21 9.028 70.055 38.194 73.887 100.0 88.038 17.593 133.985 15.509 END IONS BEGIN IONS TITLE=CCMSLIB00000426039 PEPMASS=202.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00832-1181 Capryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426039 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426039 SCANS=1011 56.39 7.038 57.394 100.0 57.52 94.863 75.461 15.126 76.213 42.543 76.59 27.474 127.028 8.117 END IONS BEGIN IONS TITLE=CCMSLIB00000426041 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00715-1000 Kynurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)C2=CC=CC=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426041 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426041 SCANS=1013 89.086 9.861 116.029 22.211 143.95 100.0 162.003 3.386 END IONS BEGIN IONS TITLE=CCMSLIB00000426043 PEPMASS=213.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00913-1300 Vanillactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)C(O)=O)=CC=C1O INCHI=InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) INCHIAUX=SVYIZYRTOYHQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426043 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426043 SCANS=1015 107.0 7.059 125.0 6.244 135.0 14.059 149.0 43.775 153.0 41.5 166.0 6.818 167.0 100.0 177.0 6.325 195.0 20.927 213.0 19.768 END IONS BEGIN IONS TITLE=CCMSLIB00000426044 PEPMASS=431.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01893-1805 Alpha-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C INCHI=InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 INCHIAUX=GVJHHUAWPYXKBD-IEOSBIPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426044 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426044 SCANS=1016 55.333 23.098 71.41 100.0 82.947 32.337 83.56 76.087 85.279 45.652 85.647 54.348 86.506 57.065 96.693 75.0 164.2 63.859 164.568 45.109 165.796 54.076 281.931 10.054 END IONS BEGIN IONS TITLE=CCMSLIB00000426045 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01491-1610 Pyridoxal 5'-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426045 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426045 SCANS=1017 94.0 1.711 122.0 3.138 150.0 68.294 168.0 3.113 248.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426046 PEPMASS=266.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01294-1505 2,3-Diphosphoglyceric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O INCHI=InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 INCHIAUX=XOHUEYCVLUUEJJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426046 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426046 SCANS=1018 65.0 2.374 95.0 4.862 99.0 35.148 123.0 100.0 140.0 4.188 141.0 28.396 169.0 15.406 END IONS BEGIN IONS TITLE=CCMSLIB00000426048 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01721-1678 DL-O-Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426048 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426048 SCANS=1020 70.378 4.825 88.297 100.0 185.999 9.156 END IONS BEGIN IONS TITLE=CCMSLIB00000426049 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00207-336 Oleic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426049 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426049 SCANS=1021 41.0 30.489 43.0 60.352 55.0 100.0 56.0 13.042 57.0 58.042 67.0 28.396 69.0 74.692 71.0 15.548 79.0 27.109 81.0 29.798 83.0 28.362 93.0 18.525 95.0 16.822 97.0 15.139 END IONS BEGIN IONS TITLE=CCMSLIB00000426050 PEPMASS=135.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00156-240 L-Malic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426050 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426050 SCANS=1022 41.0 13.998 43.0 89.757 44.0 14.213 45.0 49.219 53.0 24.265 55.0 14.526 57.0 16.688 71.0 100.0 73.0 11.034 77.0 51.255 79.0 23.534 81.0 12.155 85.0 42.962 89.0 10.947 91.0 18.95 99.0 13.069 103.0 12.712 107.0 18.539 END IONS BEGIN IONS TITLE=CCMSLIB00000426051 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01852-1717 All-trans-retinoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426051 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426051 SCANS=1023 101.681 34.321 130.016 27.642 164.318 76.993 185.944 14.842 214.036 42.855 236.783 24.675 239.767 64.749 241.383 30.797 242.253 94.061 260.154 86.449 260.651 100.0 273.207 40.444 278.18 34.321 282.78 20.037 END IONS BEGIN IONS TITLE=CCMSLIB00000426052 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00072-117 cis-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C\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-IWQZZHSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426052 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426052 SCANS=1024 41.393 4.358 85.058 100.0 128.934 30.046 172.854 5.39 END IONS BEGIN IONS TITLE=CCMSLIB00000426053 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00357-575 3-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)CC(O)=O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=WHBMMWSBFZVSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426053 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426053 SCANS=1025 41.316 76.042 57.492 12.76 58.405 33.854 59.224 100.0 99.159 8.008 100.166 11.784 101.149 23.698 102.054 37.5 103.014 79.167 103.802 10.091 END IONS BEGIN IONS TITLE=CCMSLIB00000426054 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01833-1688 Aminopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1 INCHI=InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27) INCHIAUX=TVZGACDUOSZQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426054 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426054 SCANS=1026 119.0 60.442 120.0 33.405 121.0 5.087 174.0 83.579 175.0 54.142 176.0 10.178 293.0 100.0 294.0 90.72 295.0 24.756 END IONS BEGIN IONS TITLE=CCMSLIB00000426055 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00549-775 Gamma-Butyrolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCO1 INCHI=InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INCHIAUX=YEJRWHAVMIAJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426055 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426055 SCANS=1027 59.1 4.7169814124 69.0 3.7735861205 73.1 11.7924535311 87.1 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426056 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03075-2193 Flavone [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426056 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426056 SCANS=1028 100.0 100.0 101.0 46.197 102.0 5.761 117.0 1.874 END IONS BEGIN IONS TITLE=CCMSLIB00000426057 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00634-866 Citraconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426057 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426057 SCANS=1029 41.605 100.0 85.193 55.303 127.123 3.977 127.996 9.422 129.174 34.28 END IONS BEGIN IONS TITLE=CCMSLIB00000426058 PEPMASS=152.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01942-1901 Phenylpropanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)[C@@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 INCHIAUX=DLNKOYKMWOXYQA-VXNVDRBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426058 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426058 SCANS=1030 52.825 19.388 66.442 15.816 67.652 22.959 69.572 15.816 76.814 100.0 80.271 27.041 87.397 30.612 103.334 45.918 104.84 46.429 107.033 32.143 132.782 17.857 133.5 22.449 END IONS BEGIN IONS TITLE=CCMSLIB00000426060 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00202-327 Methylmalonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426060 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426060 SCANS=1032 40.636 10.248 55.422 100.0 73.195 63.964 115.905 6.222 117.192 20.383 END IONS BEGIN IONS TITLE=CCMSLIB00000426061 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00339-546 2-Methylbutyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426061 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426061 SCANS=1033 57.536 100.0 76.372 65.098 85.374 97.647 160.162 10.098 END IONS BEGIN IONS TITLE=CCMSLIB00000426062 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00448-654 Adipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426062 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426062 SCANS=1034 53.257 15.0 54.295 7.644 81.049 100.0 83.063 65.385 100.977 20.0 144.858 9.904 END IONS BEGIN IONS TITLE=CCMSLIB00000426063 PEPMASS=215.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00888-1251 Undecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426063 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426063 SCANS=1035 54.503 2.772 57.464 19.13 69.38 2.473 71.383 4.022 80.346 5.163 83.301 4.62 125.234 7.826 151.216 10.109 153.221 43.261 197.153 100.0 214.918 12.12 215.566 5.38 END IONS BEGIN IONS TITLE=CCMSLIB00000426064 PEPMASS=78.0377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60150-2177 Cysteamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS INCHI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 INCHIAUX=UFULAYFCSOUIOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426064 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426064 SCANS=1036 18.0 5.988 27.0 24.183 35.0 31.818 61.0 100.0 78.0 8.302 END IONS BEGIN IONS TITLE=CCMSLIB00000426065 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB12127-2505 (R)-2-Benzylsuccinate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=GTOFKXZQQDSVFH-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426065 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426065 SCANS=1037 144.18 5.5422344834 145.14 36.4741250281 146.16 3.6295247061 173.1 100.0 174.12 10.2670668495 191.1 58.5020213057 192.12 9.0012985125 209.1 2.390829405 END IONS BEGIN IONS TITLE=CCMSLIB00000426066 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00033-55 Carnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426066 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426066 SCANS=1038 83.069 8.073 93.109 4.915 95.1 12.109 110.067 100.0 122.028 12.76 146.037 1.986 155.984 13.021 164.011 4.427 END IONS BEGIN IONS TITLE=CCMSLIB00000426067 PEPMASS=243.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00273-480 Thymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426067 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426067 SCANS=1039 43.351 7.277 45.349 9.546 57.214 10.83 61.187 71.233 69.15 17.808 71.132 4.923 73.115 40.24 81.101 7.791 85.067 100.0 91.062 42.637 97.034 27.74 99.033 5.051 108.979 5.223 126.966 9.461 144.993 9.589 162.905 6.207 END IONS BEGIN IONS TITLE=CCMSLIB00000426068 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05806-2453 Gamma-terpinene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 INCHIAUX=YKFLAYDHMOASIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426068 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426068 SCANS=1040 41.22 100.0 55.24 33.222 76.92 51.494 END IONS BEGIN IONS TITLE=CCMSLIB00000426070 PEPMASS=117.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00689-955 Isocaproic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC(O)=O INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426070 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426070 SCANS=1042 98.43 37.975 98.57 29.107 116.68 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426071 PEPMASS=115.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00134-207 Fumaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426071 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426071 SCANS=1043 45.207 29.412 70.882 100.0 112.694 4.853 114.146 7.647 114.747 83.529 END IONS BEGIN IONS TITLE=CCMSLIB00000426072 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00434-637 Homoveratric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(CC(O)=O)C=C1OC INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426072 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426072 SCANS=1044 41.652 8.791 65.441 4.224 93.306 93.407 121.182 100.0 136.18 4.19 END IONS BEGIN IONS TITLE=CCMSLIB00000426073 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00127-193 D-Glucuronic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(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-WAXACMCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426073 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426073 SCANS=1045 41.645 19.1033825967 43.623 44.8132341011 45.571 21.226764488 55.497 16.3909562273 57.492 23.1138231456 59.448 100.0 71.356 48.1147049487 73.335 41.5082360411 75.284 5.7775739833 85.199 8.9626468202 END IONS BEGIN IONS TITLE=CCMSLIB00000426074 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01173-1450 5'-Methylthioadenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426074 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426074 SCANS=1046 61.0 12.553 75.0 9.145 94.0 6.154 97.0 2.316 119.0 17.745 136.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426075 PEPMASS=161.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00321-534 2-Hydroxyadipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCC(O)=O)C(O)=O INCHI=InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=OTTXIFWBPRRYOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426075 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426075 SCANS=1047 55.565 15.545 71.423 8.654 99.313 14.022 115.234 5.288 117.254 12.34 143.171 30.449 161.16 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426076 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00032-53 7-Dehydrocholesterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=UCTLRSWJYQTBFZ-DDPQNLDTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426076 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426076 SCANS=1048 41.325 15.824 43.37 35.106 55.289 61.702 57.279 45.745 67.216 36.702 69.23 100.0 70.268 16.223 71.244 46.277 79.261 33.91 81.103 86.17 83.179 55.319 91.235 39.894 93.195 53.191 95.201 69.681 96.825 33.245 105.076 62.234 107.168 47.34 109.05 40.426 116.732 18.351 118.808 32.048 119.519 14.229 121.002 39.362 123.071 17.686 128.895 32.58 131.003 47.34 132.994 30.984 135.086 21.277 142.113 22.606 143.136 43.085 144.635 46.277 147.102 31.516 154.894 29.521 156.112 26.862 157.158 45.745 158.454 34.574 159.305 27.261 160.695 29.92 165.145 17.287 168.956 32.979 169.721 13.963 170.634 27.66 171.501 18.484 173.024 31.649 181.378 23.271 182.799 24.202 183.807 26.729 184.837 32.181 185.689 13.697 186.626 18.351 193.466 13.963 195.129 27.926 197.417 27.261 198.627 24.069 199.611 17.819 209.028 15.426 210.957 23.005 212.355 18.351 221.007 14.096 END IONS BEGIN IONS TITLE=CCMSLIB00000426078 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00351-564 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](C)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1 INCHIAUX=VEXDRERIMPLZLU-IUYQGCFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426078 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426078 SCANS=1050 45.0 21.7 55.0 57.478 57.0 51.348 59.0 11.956 63.0 100.0 69.0 11.044 71.0 10.051 73.0 49.711 83.0 54.823 87.0 22.056 91.0 18.494 101.0 93.807 119.0 20.083 END IONS BEGIN IONS TITLE=CCMSLIB00000426079 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00050-82 Adenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426079 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426079 SCANS=1051 55.138 2.304 57.136 3.48 73.03 2.451 84.99 2.99 135.887 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426080 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05801-2449 Kaempferol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426080 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426080 SCANS=1052 68.0 6.846 92.0 2.727 106.0 4.073 108.0 2.901 110.0 6.293 120.0 19.793 121.0 7.859 132.0 4.547 136.0 5.734 137.0 3.859 146.0 5.742 152.0 28.713 153.0 14.995 156.0 3.456 164.0 19.158 165.0 6.109 184.0 3.505 212.0 8.614 213.0 3.224 230.0 3.565 240.0 4.839 257.0 9.139 258.0 4.802 286.0 100.0 287.0 46.355 END IONS BEGIN IONS TITLE=CCMSLIB00000426081 PEPMASS=155.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00226-373 Orotic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426081 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426081 SCANS=1053 42.341 2.058 110.983 100.0 154.882 5.798 END IONS BEGIN IONS TITLE=CCMSLIB00000426082 PEPMASS=229.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00012-19 Deoxyuridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426082 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426082 SCANS=1054 73.138 1.65 81.109 12.267 99.089 11.491 113.033 100.0 117.054 35.714 END IONS BEGIN IONS TITLE=CCMSLIB00000426083 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03134-2202 Biocytin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2 INCHI=InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 INCHIAUX=BAQMYDQNMFBZNA-MNXVOIDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426083 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426083 SCANS=1055 83.0 100.0 84.0 9.282 96.0 6.399 97.0 3.802 122.0 3.318 123.0 1.805 129.0 2.24 138.0 1.973 165.0 2.879 166.0 3.162 198.0 1.694 226.0 14.157 227.0 4.642 END IONS BEGIN IONS TITLE=CCMSLIB00000426084 PEPMASS=73.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01167-1442 Pyruvaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C=O INCHI=InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INCHIAUX=AIJULSRZWUXGPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426084 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426084 SCANS=1056 41.0 33.909 43.0 9.903 45.0 79.186 55.0 14.77 73.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426085 PEPMASS=251.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01049-1401 Gamma-Glutamylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O INCHI=InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 INCHIAUX=RITKHVBHSGLULN-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426085 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426085 SCANS=1057 121.87 32.68 129.89 21.253 250.36 70.59 251.45 100.0 251.5 10.066 END IONS BEGIN IONS TITLE=CCMSLIB00000426087 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01065-1410 2-Hydroxyphenethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426087 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426087 SCANS=1059 91.08 4.41423022 93.12 8.5226267646 103.08 40.5781514884 120.06 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426088 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06088-2469 Scyllitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+ INCHIAUX=CDAISMWEOUEBRE-NIPYSYMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426088 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426088 SCANS=1060 95.86 29.222 98.46 48.348 98.61 100.0 139.45 56.969 139.59 69.596 180.68 20.608 END IONS BEGIN IONS TITLE=CCMSLIB00000426089 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00341-550 2-Octenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC\C=C\C(O)=O INCHI=InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ INCHIAUX=BNTPVRGYUHJFHN-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426089 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426089 SCANS=1061 41.0 8.82 43.0 7.463 53.0 7.926 55.0 18.694 57.0 8.234 67.0 38.217 69.0 11.099 79.0 51.92 81.0 100.0 82.0 10.264 85.0 16.428 87.0 10.35 91.0 11.653 109.0 10.43 END IONS BEGIN IONS TITLE=CCMSLIB00000426090 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03355-2263 5-Aminopentanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426090 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426090 SCANS=1062 72.0 33.618 73.0 5.182 82.0 7.604 83.0 100.0 100.0 14.587 101.0 36.944 117.0 8.315 118.0 26.151 END IONS BEGIN IONS TITLE=CCMSLIB00000426091 PEPMASS=282.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03331-2247 1-Methyladenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426091 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426091 SCANS=1063 32.0 2.467 57.0 3.335 82.0 3.088 94.0 4.602 109.0 9.014 119.0 3.638 133.0 10.517 150.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426092 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00190-302 L-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426092 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426092 SCANS=1064 41.663 7.683 43.61 79.618 45.542 77.07 89.004 100.0 89.636 7.524 END IONS BEGIN IONS TITLE=CCMSLIB00000426093 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00676-937 L-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCC[C@H](N)C(O)=O)C(O)=O 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)/t5-,6?/m0/s1 INCHIAUX=ZTVZLYBCZNMWCF-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426093 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426093 SCANS=1065 56.0 12.955 87.0 100.0 88.0 81.939 89.0 95.362 90.0 68.233 91.0 24.977 117.0 8.104 118.0 7.708 133.0 29.779 134.0 42.464 135.0 23.554 136.0 10.958 END IONS BEGIN IONS TITLE=CCMSLIB00000426094 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00899-1276 Androstanedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426094 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426094 SCANS=1066 55.238 37.436 67.166 41.026 69.149 20.897 71.132 17.821 77.119 19.744 79.11 73.846 81.109 100.0 83.029 11.667 91.078 89.744 93.076 83.59 95.075 48.718 97.058 51.282 105.052 91.282 107.02 41.026 109.01 13.718 117.013 26.41 119.027 52.821 120.987 16.923 128.302 18.846 129.177 29.487 130.949 42.051 132.987 24.359 141.013 11.41 141.966 15.385 142.981 32.692 144.909 35.385 146.892 10.385 154.778 16.538 156.441 13.59 157.222 16.923 159.002 16.026 168.888 13.077 170.941 20.513 END IONS BEGIN IONS TITLE=CCMSLIB00000426095 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00139-214 Glyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426095 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426095 SCANS=1067 41.286 13.793 43.229 26.149 45.148 25.575 57.072 26.437 59.093 15.876 74.303 8.118 75.123 17.17 101.441 6.825 102.44 7.615 103.33 26.724 104.844 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426096 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01843-1695 N-Acryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C=C INCHI=InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9) INCHIAUX=LZCXCXDOGAEFQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426096 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426096 SCANS=1068 41.673 5.6 43.628 6.9 45.622 4.125 54.145 3.15 55.485 100.0 56.732 5.725 73.352 2.675 84.318 12.2 130.264 2.675 END IONS BEGIN IONS TITLE=CCMSLIB00000426097 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00766-1104 N-Acetyl-L-alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](NC(C)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426097 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426097 SCANS=1069 44.093 14.362 86.026 14.468 90.014 100.0 113.939 3.617 131.878 7.66 END IONS BEGIN IONS TITLE=CCMSLIB00000426098 PEPMASS=107.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06115-2472 Benzaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CC1=CC=CC=C1 INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426098 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426098 SCANS=1070 39.0 4.17 75.0 7.99 77.0 5.453 79.0 100.0 89.0 14.909 106.0 4.63 107.0 57.256 END IONS BEGIN IONS TITLE=CCMSLIB00000426101 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00143-215 D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-PHYPRBDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426101 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426101 SCANS=1073 85.0 14.712 101.0 33.404 103.0 32.221 117.0 28.442 121.0 24.711 148.0 12.854 149.0 100.0 163.0 11.039 180.0 3.59 181.0 12.431 END IONS BEGIN IONS TITLE=CCMSLIB00000426103 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00733-1036 Hyodeoxycholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-CDONHWFASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426103 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426103 SCANS=1075 78.0 1.357 152.0 1.585 153.0 0.803 254.0 5.988 255.0 6.284 256.0 1.143 390.0 8.287 391.0 100.0 392.0 8.191 END IONS BEGIN IONS TITLE=CCMSLIB00000426104 PEPMASS=122.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02017-1949 1-Phenylethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(N)C1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 INCHIAUX=RQEUFEKYXDPUSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426104 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426104 SCANS=1076 39.23 16.908 43.02 21.432 51.11 63.882 51.6 17.526 64.94 16.319 76.85 100.0 77.51 13.136 END IONS BEGIN IONS TITLE=CCMSLIB00000426105 PEPMASS=201.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00731-1031 Cysteine-S-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSS(O)(=O)=O)C(O)=O INCHI=InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=NOKPBJYHPHHWAN-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426105 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426105 SCANS=1077 28.0 5.282 30.0 13.177 46.0 4.103 48.0 10.544 55.0 9.037 59.0 17.671 73.0 3.556 74.0 100.0 76.0 10.47 120.0 5.63 END IONS BEGIN IONS TITLE=CCMSLIB00000426106 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01266-1499 L-Sorbose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 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-BGPJRJDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426106 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426106 SCANS=1078 61.0 8.537 73.0 50.876 75.0 25.06 79.0 7.922 84.0 9.173 85.0 100.0 87.0 22.081 89.0 18.596 93.0 42.16 99.0 13.975 103.0 27.857 105.0 10.85 107.0 9.053 116.0 16.787 117.0 87.853 121.0 21.809 148.0 7.217 149.0 17.787 END IONS BEGIN IONS TITLE=CCMSLIB00000426108 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00197-321 Indoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CNC2=C1C=CC=C2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426108 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426108 SCANS=1080 77.035 100.0 89.064 4.2 89.992 9.812 102.896 66.935 116.901 8.199 127.917 6.72 129.892 65.86 END IONS BEGIN IONS TITLE=CCMSLIB00000426109 PEPMASS=95.0167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04983-2423 Dimethyl sulfone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CS(C)(=O)=O INCHI=InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INCHIAUX=HHVIBTZHLRERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426109 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426109 SCANS=1081 63.0 29.051 65.0 100.0 80.0 3.535 94.0 3.689 95.0 7.431 END IONS BEGIN IONS TITLE=CCMSLIB00000426110 PEPMASS=103.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02322-2055 Cadaverine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCCN INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426110 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426110 SCANS=1082 69.0 3.946 86.0 100.0 103.0 5.651 END IONS BEGIN IONS TITLE=CCMSLIB00000426111 PEPMASS=647.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00674-933 PA(16:0/16:0) [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1 INCHIAUX=PORPENFLTBBHSG-MGBGTMOVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426111 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426111 SCANS=1083 78.0 1.736 79.0 1.256 152.0 3.54 153.0 0.974 254.0 3.795 255.0 11.262 390.0 3.731 391.0 6.547 408.0 1.549 409.0 2.37 647.0 100.0 648.0 42.487 END IONS BEGIN IONS TITLE=CCMSLIB00000426112 PEPMASS=276.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01786-1682 Ethenodeoxyadenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21 INCHI=InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1 INCHIAUX=XQQIMTUYVDUWKJ-DJLDLDEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426112 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426112 SCANS=1084 71.327 1.5 73.291 2.234 99.19 1.707 117.141 1.983 160.038 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426113 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01873-1764 Isobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)=O INCHI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) INCHIAUX=KQNPFQTWMSNSAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426113 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426113 SCANS=1085 53.53 91.66 70.934 25.006 72.923 27.579 87.469 36.54 89.085 100.0 89.831 27.25 98.782 23.726 107.857 25.336 116.809 28.53 124.765 25.336 END IONS BEGIN IONS TITLE=CCMSLIB00000426114 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00374-589 17-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426114 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426114 SCANS=1086 43.305 8.768 81.118 5.124 83.085 6.902 93.109 3.318 95.123 6.28 97.09 100.0 105.061 2.636 107.044 3.999 109.051 86.256 119.044 3.88 121.027 4.502 123.033 9.479 131.012 2.577 133.042 3.703 134.9 2.844 137.016 3.732 143.004 2.784 145.019 7.257 146.971 5.361 148.993 2.992 156.996 3.999 159.034 6.842 161.009 4.976 163.024 9.123 171.003 5.658 173.002 5.45 175.017 6.546 176.992 4.68 183.005 2.607 184.98 3.732 187.018 4.117 188.986 3.347 197.052 3.495 199.106 3.732 211.069 3.643 213.006 3.999 252.872 5.835 270.975 5.065 295.125 3.021 331.023 3.436 END IONS BEGIN IONS TITLE=CCMSLIB00000426115 PEPMASS=164.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00473-690 6-Dimethylaminopurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C1=NC=NC2=C1NC=N2 INCHI=InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) INCHIAUX=BVIAOQMSVZHOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426115 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426115 SCANS=1087 120.219 1.887 121.219 1.642 148.937 2.279 163.882 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426116 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01871-1759 Epicatechin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426116 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426116 SCANS=1088 76.074 14.046 88.309 5.394 188.302 100.0 273.727 17.338 290.171 29.281 291.284 82.316 291.779 14.423 END IONS BEGIN IONS TITLE=CCMSLIB00000426117 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00405-615 2-Methoxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=CQOQDQWUFQDJMK-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426117 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426117 SCANS=1089 151.0 100.0 152.0 47.668 224.0 1.665 END IONS BEGIN IONS TITLE=CCMSLIB00000426118 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01151-1436 Allose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])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?/m0/s1 INCHIAUX=WQZGKKKJIJFFOK-HOWGCPQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426118 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426118 SCANS=1090 59.0 49.129 71.0 17.691 89.0 100.0 101.0 12.715 113.0 6.328 119.0 52.873 179.0 3.163 END IONS BEGIN IONS TITLE=CCMSLIB00000426119 PEPMASS=235.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02339-2064 5-Methoxytryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426119 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426119 SCANS=1091 147.0 1.509 173.0 1.978 175.0 6.94 176.0 3.508 199.0 1.532 217.0 100.0 218.0 38.203 234.0 5.491 235.0 2.393 END IONS BEGIN IONS TITLE=CCMSLIB00000426120 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00703-983 Mandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](C(O)=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426120 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426120 SCANS=1092 45.248 5.461 77.051 29.49 105.175 10.68 106.205 7.191 106.939 46.602 147.168 4.733 148.089 6.432 149.065 16.505 149.947 25.121 150.962 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426121 PEPMASS=177.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00828-1179 Ureidosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)N[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 INCHIAUX=HLKXYZVTANABHZ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426121 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426121 SCANS=1093 43.271 11.879 46.245 12.943 70.08 39.716 74.038 100.0 87.994 39.539 115.894 3.413 END IONS BEGIN IONS TITLE=CCMSLIB00000426123 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00791-1127 L-Octanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 INCHIAUX=CXTATJFJDMJMIY-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426123 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426123 SCANS=1095 57.494 22.549 60.432 20.196 85.197 100.0 127.213 3.113 144.203 4.853 END IONS BEGIN IONS TITLE=CCMSLIB00000426124 PEPMASS=240.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00038-65 Dihydrobiopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O INCHI=InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) INCHIAUX=FEMXZDUTFRTWPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426124 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426124 SCANS=1096 64.0 25.148 65.0 100.0 66.0 62.094 67.0 51.11 68.0 28.709 69.0 18.812 78.0 32.848 79.0 27.067 80.0 24.77 81.0 50.97 82.0 31.437 91.0 46.267 92.0 31.602 93.0 29.515 94.0 30.311 95.0 25.967 96.0 23.755 108.0 17.656 118.0 42.802 119.0 30.602 120.0 27.832 121.0 26.454 122.0 17.946 123.0 17.488 132.0 23.904 133.0 18.656 146.0 23.124 147.0 21.385 148.0 26.116 149.0 16.749 END IONS BEGIN IONS TITLE=CCMSLIB00000426125 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00900-1278 Ergocalciferol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C INCHI=InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426125 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426125 SCANS=1097 68.0 81.108 80.0 64.012 120.0 64.651 124.0 72.577 158.0 100.0 396.0 74.997 END IONS BEGIN IONS TITLE=CCMSLIB00000426126 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00484-703 Vanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426126 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426126 SCANS=1098 107.921 100.0 152.023 1.784 167.025 2.321 END IONS BEGIN IONS TITLE=CCMSLIB00000426127 PEPMASS=260.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01254-1485 Glucosamine 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426127 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426127 SCANS=1099 69.0 7.455 70.0 17.238 72.0 10.387 80.0 46.6 81.0 18.353 84.0 100.0 98.0 61.098 99.0 17.166 108.0 83.1 109.0 10.919 126.0 67.32 144.0 15.512 END IONS BEGIN IONS TITLE=CCMSLIB00000426128 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00026-47 Ureidopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426128 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426128 SCANS=1100 43.078 7.955 44.148 100.0 45.381 35.39 55.203 64.935 61.222 7.711 70.201 8.847 72.246 51.948 73.339 33.442 90.149 18.994 115.188 12.013 131.257 8.36 132.108 12.5 133.053 41.883 END IONS BEGIN IONS TITLE=CCMSLIB00000426129 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00742-1055 Homocysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCS)C(O)=O INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426129 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426129 SCANS=1101 44.296 38.929 45.397 15.982 47.216 100.0 56.21 87.857 73.121 16.875 89.915 31.071 135.888 16.518 END IONS BEGIN IONS TITLE=CCMSLIB00000426130 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00159-250 L-Phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426130 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426130 SCANS=1102 51.235 3.859 77.077 100.0 79.107 12.842 91.049 21.721 93.071 3.484 102.954 43.169 119.94 12.158 END IONS BEGIN IONS TITLE=CCMSLIB00000426131 PEPMASS=253.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00071-114 Deoxyinosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426131 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426131 SCANS=1103 117.192 2.294 137.128 100.0 253.051 1.152 END IONS BEGIN IONS TITLE=CCMSLIB00000426132 PEPMASS=508.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00189-298 Inosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=HAEJPQIATWHALX-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426132 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426132 SCANS=1104 97.0 11.943 136.0 11.875 137.0 64.904 233.0 16.995 508.0 17.857 509.0 100.0 510.0 10.984 END IONS BEGIN IONS TITLE=CCMSLIB00000426133 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00070-113 Pipecolic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CCCCN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426133 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426133 SCANS=1105 41.323 6.437 42.392 3.661 56.017 100.0 67.146 5.97 68.988 6.343 83.989 58.209 129.849 7.09 END IONS BEGIN IONS TITLE=CCMSLIB00000426134 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00954-1348 trans-Ferulic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(\C=C\C(O)=O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426134 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426134 SCANS=1106 144.0 29.346 145.0 7.761 152.0 14.893 176.0 100.0 177.0 36.418 194.0 11.584 END IONS BEGIN IONS TITLE=CCMSLIB00000426135 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00620-838 Glutaconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\C(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426135 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426135 SCANS=1107 41.301 100.0 67.101 5.347 85.005 51.445 128.281 3.035 129.1 5.997 END IONS BEGIN IONS TITLE=CCMSLIB00000426136 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03320-2243 Indole-3-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426136 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426136 SCANS=1108 76.0 20.887 77.0 15.538 78.0 15.27 90.0 100.0 91.0 56.743 102.0 17.653 103.0 23.927 104.0 36.272 105.0 25.791 114.0 17.708 115.0 16.872 116.0 45.55 117.0 27.212 118.0 76.145 119.0 43.603 128.0 20.819 129.0 17.706 131.0 20.286 146.0 18.505 END IONS BEGIN IONS TITLE=CCMSLIB00000426137 PEPMASS=168.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00263-458 Phosphoenolpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=C)OP(O)(O)=O INCHI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) INCHIAUX=DTBNBXWJWCWCIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426137 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426137 SCANS=1109 43.0 93.496 59.0 52.197 81.0 100.0 90.0 48.697 91.0 25.165 98.0 58.302 99.0 15.084 105.0 23.298 122.0 7.183 123.0 24.339 137.0 8.688 151.0 15.317 169.0 9.978 END IONS BEGIN IONS TITLE=CCMSLIB00000426138 PEPMASS=205.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00929-1321 L-Tryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O 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-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426138 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426138 SCANS=1110 117.908 2.402 131.961 1.887 143.914 4.118 145.929 25.882 158.96 4.926 187.876 100.0 204.892 17.059 END IONS BEGIN IONS TITLE=CCMSLIB00000426140 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00068-109 Epinephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC[C@H](O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426140 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426140 SCANS=1112 42.366 20.205 57.21 55.822 58.389 10.788 77.137 11.986 79.143 25.0 91.101 15.411 107.01 100.0 109.001 12.243 119.821 39.726 122.967 31.849 133.015 12.414 134.826 16.695 147.989 26.712 150.917 39.726 165.831 27.055 END IONS BEGIN IONS TITLE=CCMSLIB00000426141 PEPMASS=299.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01107-1424 7-Methylguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426141 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426141 SCANS=1113 148.999 1.072 165.981 100.0 298.068 23.824 END IONS BEGIN IONS TITLE=CCMSLIB00000426142 PEPMASS=157.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04812-2403 2,5-Furandicarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(O1)C(O)=O INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426142 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426142 SCANS=1114 138.45 40.423 138.55 100.0 156.38 16.272 157.1 45.114 END IONS BEGIN IONS TITLE=CCMSLIB00000426143 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01046-1399 Cotinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(CCC1=O)C1=CN=CC=C1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 INCHIAUX=UIKROCXWUNQSPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426143 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426143 SCANS=1115 42.0 18.055 53.0 16.995 70.0 18.044 78.0 3.554 80.0 100.0 98.0 16.268 END IONS BEGIN IONS TITLE=CCMSLIB00000426144 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00749-1070 Mesaconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426144 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426144 SCANS=1116 63.0 79.816 65.0 64.013 67.0 84.059 68.0 72.334 71.0 63.713 77.0 64.763 81.0 100.0 85.0 90.503 91.0 60.959 98.0 61.223 99.0 68.127 131.0 69.489 END IONS BEGIN IONS TITLE=CCMSLIB00000426145 PEPMASS=245.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01186-1456 N1-Acetylspermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426145 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426145 SCANS=1117 57.0 17.075 58.0 5.88 71.0 39.479 72.0 12.377 83.0 100.0 84.0 19.906 99.0 20.204 100.0 11.025 111.0 17.732 112.0 7.155 END IONS BEGIN IONS TITLE=CCMSLIB00000426146 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60263-1224 Histamium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426146 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426146 SCANS=1118 41.332 57.872 68.041 97.872 81.853 27.66 83.25 9.255 94.993 100.0 111.881 12.128 END IONS BEGIN IONS TITLE=CCMSLIB00000426147 PEPMASS=349.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00175-277 Inosinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426147 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426147 SCANS=1119 136.477 47.88 137.357 100.0 137.609 43.609 END IONS BEGIN IONS TITLE=CCMSLIB00000426148 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00001-2 1-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(C[C@H](N)C(O)=O)=C1 INCHI=InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=BRMWTNUJHUMWMS-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426148 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426148 SCANS=1120 83.1 6.6850282585 96.12 4.3812986792 97.14 3.02214394 109.14 16.7082567782 124.08 100.0 125.1 4.5651408768 170.16 40.6434125315 END IONS BEGIN IONS TITLE=CCMSLIB00000426149 PEPMASS=332.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00905-1290 Deoxyadenosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426149 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426149 SCANS=1121 80.0 27.995 81.0 100.0 274.0 19.622 END IONS BEGIN IONS TITLE=CCMSLIB00000426150 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02390-2093 3-Cresotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(=CC=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=WHSXTWFYRGOBGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426150 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426150 SCANS=1122 77.0 100.0 79.0 75.881 107.0 14.789 134.0 3.148 135.0 30.711 END IONS BEGIN IONS TITLE=CCMSLIB00000426151 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00500-718 4-Hydroxybenzoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426151 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426151 SCANS=1123 41.317 12.162 65.152 42.23 75.091 8.15 90.975 3.716 92.941 100.0 136.858 7.01 END IONS BEGIN IONS TITLE=CCMSLIB00000426152 PEPMASS=146.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01257-1490 Spermidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426152 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426152 SCANS=1124 72.05 100.0 75.04 12.075 112.02 8.795 129.02 25.514 146.04 77.594 END IONS BEGIN IONS TITLE=CCMSLIB00000426153 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11751-2504 3-Methoxybenzenepropanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CCC(O)=O)=CC=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426153 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426153 SCANS=1125 77.04 21.483418683 79.08 21.8536462484 91.08 53.6268738806 103.08 40.7568700151 105.06 72.5928188333 106.02 6.0670539757 120.06 17.0469333874 121.02 100.0 135.12 43.6127718401 END IONS BEGIN IONS TITLE=CCMSLIB00000426156 PEPMASS=455.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01850-1713 Verapamil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426156 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426156 SCANS=1128 129.41 72.727 194.754 80.682 296.216 100.0 306.844 73.864 489.003 81.818 END IONS BEGIN IONS TITLE=CCMSLIB00000426157 PEPMASS=122.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00574-802 L-Cysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CS)C(O)=O INCHI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 INCHIAUX=XUJNEKJLAYXESH-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426157 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426157 SCANS=1129 42.299 12.903 43.384 22.984 44.438 6.855 45.328 10.837 55.212 4.99 58.999 100.0 73.099 3.931 75.949 19.96 86.957 4.234 121.913 13.306 END IONS BEGIN IONS TITLE=CCMSLIB00000426158 PEPMASS=43.0058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02078-1989 Cyanate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]C#N INCHI=InChI=1S/CHNO/c2-1-3/h3H/p-1 INCHIAUX=XLJMAIOERFSOGZ-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426158 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426158 SCANS=1130 27.0 18.38 28.0 26.75 29.0 15.589 41.0 19.653 42.0 36.261 43.0 100.0 44.0 66.873 45.0 16.447 END IONS BEGIN IONS TITLE=CCMSLIB00000426159 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00148-221 L-Glutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426159 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426159 SCANS=1131 84.062 100.0 101.991 46.023 129.946 57.386 147.911 38.068 END IONS BEGIN IONS TITLE=CCMSLIB00000426160 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01857-1726 1,3-Dimethyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) INCHIAUX=OTSBKHHWSQYEHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426160 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426160 SCANS=1132 91.347 22.045 94.856 19.597 95.733 20.65 96.61 26.715 108.513 10.798 112.398 31.042 113.4 84.257 113.526 51.771 127.184 16.179 136.331 19.739 137.208 50.745 137.71 26.059 140.592 25.319 151.118 11.652 154.752 45.65 155.629 48.554 167.91 10.2 178.687 42.66 180.442 10.343 182.071 18.997 196.483 67.596 196.859 100.0 197.611 59.43 END IONS BEGIN IONS TITLE=CCMSLIB00000426161 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00355-567 3-Hydroxymethylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426161 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426161 SCANS=1133 54.63 49.146 55.627 21.636 73.447 42.556 73.572 19.37 84.912 63.371 90.645 32.914 99.12 28.171 103.357 100.0 103.606 43.874 105.475 56.365 106.099 96.203 106.722 49.672 121.428 89.249 122.051 67.85 122.799 69.328 126.413 25.536 126.912 61.37 127.535 22.216 135.387 26.537 135.885 36.811 136.508 22.268 144.36 27.117 147.725 24.007 162.308 30.911 163.181 64.269 163.555 39.024 END IONS BEGIN IONS TITLE=CCMSLIB00000426162 PEPMASS=477.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04999-2430 Loperamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426162 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426162 SCANS=1134 58.0 0.848 266.0 0.793 432.0 0.708 459.0 0.867 477.0 100.0 478.0 52.292 END IONS BEGIN IONS TITLE=CCMSLIB00000426163 PEPMASS=749.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01916-1831 Azythromycin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O INCHI=InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,35+,36-,37-,38+/m0/s1 INCHIAUX=MQTOSJVFKKJCRP-HHZDEWPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426163 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426163 SCANS=1135 61.395 66.79 80.433 78.862 110.05 51.695 207.252 54.717 260.28 54.717 264.387 81.884 296.754 54.717 305.22 51.695 329.247 60.746 333.107 54.717 345.059 54.717 377.679 51.695 410.176 51.695 427.358 75.84 433.709 100.0 437.32 63.768 450.643 81.884 454.627 54.717 459.11 66.79 470.815 54.717 503.439 51.695 532.08 54.717 535.816 54.717 548.268 72.818 659.97 54.717 673.917 66.79 686.619 57.724 698.698 75.84 710.528 54.717 END IONS BEGIN IONS TITLE=CCMSLIB00000426164 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01904-1822 3-Nitrotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426164 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426164 SCANS=1136 98.0 2.163 167.0 3.736 180.0 100.0 181.0 40.555 209.0 13.617 210.0 5.399 226.0 34.834 227.0 15.189 END IONS BEGIN IONS TITLE=CCMSLIB00000426165 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03243-2218 Acetoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)=O INCHI=InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 INCHIAUX=ROWKJAVDOGWPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426165 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426165 SCANS=1137 43.0 100.0 71.0 74.61 89.0 41.234 END IONS BEGIN IONS TITLE=CCMSLIB00000426166 PEPMASS=355.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01160-1440 Tricosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426166 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426166 SCANS=1138 73.0 52.79 90.0 52.637 106.0 63.278 186.0 50.564 218.0 45.907 226.0 55.353 270.0 100.0 271.0 67.283 END IONS BEGIN IONS TITLE=CCMSLIB00000426167 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00452-661 L-Alpha-aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=QWCKQJZIFLGMSD-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426167 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426167 SCANS=1139 41.293 49.708 43.159 100.0 44.4 18.421 45.235 39.766 57.985 97.661 102.652 8.699 103.949 26.462 END IONS BEGIN IONS TITLE=CCMSLIB00000426168 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01586-1659 Glucose 1-phosphate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426168 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426168 SCANS=1140 62.851 71.332 78.67 77.698 84.973 71.332 91.893 74.492 121.185 77.698 123.904 71.332 134.904 80.903 148.995 71.332 168.401 71.332 171.244 74.492 204.743 80.903 210.306 100.0 253.328 68.126 274.345 71.332 292.397 71.332 END IONS BEGIN IONS TITLE=CCMSLIB00000426169 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00064-106 Creatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426169 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426169 SCANS=1141 44.108 100.0 72.11 2.289 87.009 5.986 90.006 9.067 131.777 5.348 END IONS BEGIN IONS TITLE=CCMSLIB00000426170 PEPMASS=250.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01915-1828 Alendronic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)(P(O)(O)=O)P(O)(O)=O INCHI=InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) INCHIAUX=OGSPWJRAVKPPFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426170 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426170 SCANS=1142 52.223 6.382 53.714 5.531 55.951 5.531 58.312 6.212 58.436 6.212 61.046 5.022 73.224 5.871 75.709 6.042 77.076 8.929 78.318 6.042 90.373 5.871 94.473 15.047 100.314 6.212 103.172 5.701 119.204 25.923 119.577 15.388 142.195 5.531 156.861 5.531 167.425 17.426 167.798 100.0 171.9 5.022 174.137 5.701 177.865 5.701 184.08 6.212 189.798 67.384 191.041 9.951 208.939 5.531 209.934 37.646 213.911 5.701 216.895 7.231 221.369 5.531 226.342 5.022 238.151 5.531 248.095 5.531 267.737 7.061 273.829 5.363 290.115 6.72 END IONS BEGIN IONS TITLE=CCMSLIB00000426171 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00139-212 Glyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426171 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426171 SCANS=1143 45.278 14.898 57.18 11.773 59.177 17.078 73.093 4.869 75.051 55.523 104.949 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426172 PEPMASS=297.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01928-1863 Hydrochlorothiazide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426172 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426172 SCANS=1144 224.735 17.945 256.709 62.577 276.433 12.117 298.313 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426173 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00056-91 Beta-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(O)=O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426173 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426173 SCANS=1145 43.238 14.688 45.182 73.125 71.985 18.438 89.818 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426174 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00306-522 Tyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426174 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426174 SCANS=1146 93.088 2.941 120.987 100.0 137.967 5.417 END IONS BEGIN IONS TITLE=CCMSLIB00000426175 PEPMASS=239.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02511-2114 3,4,5-Trimethoxycinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426175 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426175 SCANS=1147 118.0 62.902 137.0 100.0 168.0 62.238 END IONS BEGIN IONS TITLE=CCMSLIB00000426176 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00239-404 Pyridoxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(CO)C(CO)=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426176 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426176 SCANS=1148 65.223 3.039 77.144 14.822 79.119 23.32 81.032 12.846 94.055 4.669 96.023 5.904 106.071 10.573 123.623 14.526 133.968 100.0 151.935 29.644 END IONS BEGIN IONS TITLE=CCMSLIB00000426178 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB31629-329 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426178 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426178 SCANS=1150 77.0 100.0 78.0 14.63 105.0 27.689 END IONS BEGIN IONS TITLE=CCMSLIB00000426179 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01129-1429 N-Acetylmannosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=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-OZRXBMAMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426179 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426179 SCANS=1151 61.0 10.128 68.0 14.22 69.0 27.595 70.0 16.036 72.0 6.065 80.0 13.296 81.0 18.888 82.0 9.866 83.0 13.984 84.0 100.0 85.0 7.821 96.0 66.97 97.0 16.153 98.0 10.421 109.0 5.71 126.0 7.484 138.0 11.103 END IONS BEGIN IONS TITLE=CCMSLIB00000426180 PEPMASS=166.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03282-2228 1-Methylguanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(N)=NC2=C(NC=N2)C1=O INCHI=InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) INCHIAUX=RFLVMTUMFYRZCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426180 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426180 SCANS=1152 67.02 22.374 81.97 11.566 94.13 8.66 109.14 13.92 110.15 19.534 120.88 10.183 134.76 100.0 148.82 76.241 165.79 12.299 END IONS BEGIN IONS TITLE=CCMSLIB00000426181 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00735-1042 Hydroxyphenylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15) INCHIAUX=CPPDWYIPKSSNNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426181 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426181 SCANS=1153 75.0 11.893 76.0 9.593 106.0 100.0 107.0 49.964 END IONS BEGIN IONS TITLE=CCMSLIB00000426184 PEPMASS=455.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01850-1712 Verapamil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426184 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426184 SCANS=1156 53.547 30.636 79.64 35.838 137.256 29.48 329.804 29.48 340.324 36.994 366.448 38.15 387.568 38.15 408.141 34.682 490.706 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426185 PEPMASS=777.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00248-425 Thyroxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426185 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426185 SCANS=1157 57.336 19.998 60.607 12.256 68.154 10.536 75.45 16.558 88.785 10.536 94.194 12.256 109.164 13.118 110.296 12.256 117.341 12.256 120.612 10.536 125.267 12.256 130.048 11.398 138.854 13.118 152.694 13.976 156.594 10.536 157.349 10.536 170.685 11.398 175.214 13.118 179.366 13.976 179.618 14.838 193.584 12.256 197.484 12.256 197.61 11.398 197.862 11.398 200.756 19.14 204.782 10.536 207.047 16.558 220.51 14.838 223.782 10.536 238.755 19.14 239.51 10.536 243.914 11.398 248.57 10.536 256.749 13.118 260.147 10.536 261.657 10.536 265.935 15.696 266.564 10.536 275.373 16.558 276.631 11.398 279.525 10.536 284.685 10.536 293.745 13.118 302.805 13.976 311.74 12.256 320.297 13.976 320.675 13.118 329.736 10.536 330.617 10.536 332.001 10.536 332.253 10.536 338.419 14.838 338.545 10.536 358.303 10.536 365.476 10.536 365.854 12.256 369.126 12.256 383.851 11.398 391.402 39.784 396.688 12.256 402.729 14.838 414.685 16.558 416.95 11.398 429.284 11.398 433.689 11.398 434.948 10.536 439.101 10.536 443.758 11.398 447.911 11.398 457.477 13.976 461.63 15.696 465.658 17.42 484.789 12.256 514.115 11.398 523.932 19.998 524.939 12.256 539.665 13.976 547.847 14.838 549.609 13.118 555.273 10.536 557.287 18.278 561.314 12.256 565.846 13.976 589.005 13.118 592.404 11.398 602.222 14.838 606.627 10.536 611.032 12.256 611.788 10.536 617.955 11.398 620.473 10.536 625.004 10.536 631.549 11.398 643.507 13.118 648.164 14.838 656.471 10.536 661.38 13.976 665.786 13.976 668.051 100.0 673.212 12.256 673.464 12.256 675.1 10.536 682.526 10.536 688.19 13.118 692.848 13.976 711.476 15.696 711.602 10.536 716.637 11.398 720.413 11.398 726.203 10.536 730.105 16.558 737.657 10.536 738.664 11.398 745.838 11.398 755.656 15.696 756.789 14.838 760.817 10.536 781.207 10.536 789.137 11.398 789.766 12.256 792.661 10.536 804.87 11.398 811.541 11.398 815.443 10.536 819.974 12.256 823.246 13.976 829.665 15.696 838.979 18.278 842.126 10.536 856.348 13.118 856.977 15.696 857.607 15.696 END IONS BEGIN IONS TITLE=CCMSLIB00000426186 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00325-538 3-Hydroxysuberic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13) INCHIAUX=ARJZZFJXSNJKGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426186 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426186 SCANS=1158 67.0 23.125 79.0 33.658 81.0 100.0 85.0 16.722 91.0 14.931 109.0 55.484 137.0 11.058 END IONS BEGIN IONS TITLE=CCMSLIB00000426187 PEPMASS=131.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01432-1579 Agmatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNC(N)=N INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426187 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426187 SCANS=1159 70.0 2.582 71.0 2.467 72.0 100.0 73.0 23.875 130.0 2.918 131.0 6.533 END IONS BEGIN IONS TITLE=CCMSLIB00000426189 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01296-1509 Maltotetraose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 INCHIAUX=LUEWUZLMQUOBSB-AYQJAVFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426189 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426189 SCANS=1161 85.0 100.0 91.0 14.932 97.0 14.1 109.0 8.017 127.0 33.391 144.0 14.438 145.0 86.458 162.0 20.003 163.0 80.89 END IONS BEGIN IONS TITLE=CCMSLIB00000426190 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00873-1233 4-Methylcatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426190 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426190 SCANS=1162 51.269 4.741 53.252 2.759 77.12 100.0 79.095 34.828 106.992 10.259 125.091 2.694 END IONS BEGIN IONS TITLE=CCMSLIB00000426191 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00962-1367 Lipoamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)CCCCC1CCSS1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426191 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426191 SCANS=1163 55.0 23.968 59.0 9.359 67.0 24.396 77.0 8.365 79.0 29.501 81.0 51.37 85.0 15.009 87.0 7.29 91.0 13.747 93.0 52.959 95.0 39.838 98.0 12.993 101.0 100.0 105.0 44.341 123.0 9.269 127.0 59.525 137.0 11.824 138.0 8.732 161.0 20.873 END IONS BEGIN IONS TITLE=CCMSLIB00000426192 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00842-1189 Quinaldic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=CC=CC=C2C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426192 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426192 SCANS=1164 41.332 7.91 64.67 6.336 79.099 7.404 91.396 28.011 92.274 16.035 92.525 17.046 105.45 6.476 106.454 24.609 128.162 10.777 128.539 7.46 132.303 30.708 133.056 100.0 133.684 50.611 146.484 5.802 147.237 11.424 156.398 7.966 173.34 54.072 173.842 51.063 174.72 41.814 END IONS BEGIN IONS TITLE=CCMSLIB00000426193 PEPMASS=99.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00509-730 Senecioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CC(O)=O INCHI=InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) INCHIAUX=YYPNJNDODFVZLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426193 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426193 SCANS=1165 54.597 10.059 55.501 58.58 95.392 7.064 96.304 11.095 97.255 19.675 98.144 42.604 99.376 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426194 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00271-474 Sarcosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426194 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426194 SCANS=1166 42.328 7.584 44.216 100.0 88.815 6.882 90.041 21.067 END IONS BEGIN IONS TITLE=CCMSLIB00000426195 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03375-2276 D-Limonene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 INCHIAUX=XMGQYMWWDOXHJM-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426195 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426195 SCANS=1167 42.0 72.603 60.0 100.0 76.0 97.022 77.0 79.392 END IONS BEGIN IONS TITLE=CCMSLIB00000426196 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00210-341 Pantothenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)C(O)C(=O)NCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426196 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426196 SCANS=1168 41.382 6.171 43.294 31.329 45.292 7.437 55.236 8.07 57.203 28.165 59.186 19.699 67.155 22.152 69.107 10.839 70.051 29.747 72.135 100.0 73.431 10.047 74.274 5.854 85.093 43.354 90.05 97.468 95.047 21.835 98.013 52.848 103.009 11.472 112.971 8.703 123.995 32.278 141.968 9.968 END IONS BEGIN IONS TITLE=CCMSLIB00000426197 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00085-135 Deoxyguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426197 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426197 SCANS=1169 116.986 2.009 151.942 100.0 267.954 2.17 END IONS BEGIN IONS TITLE=CCMSLIB00000426198 PEPMASS=553.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03828-2345 D-Pantethine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 INCHIAUX=DJWYOLJPSHDSAL-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426198 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426198 SCANS=1170 26.0 2.662 44.0 4.105 69.0 5.88 70.0 8.873 71.0 6.3 73.0 4.119 86.0 4.5 87.0 3.544 100.0 3.083 101.0 2.576 127.0 24.136 128.0 12.817 129.0 7.419 130.0 5.151 145.0 100.0 146.0 43.56 147.0 3.254 216.0 12.707 217.0 8.809 274.0 5.507 275.0 4.616 276.0 5.098 277.0 4.894 END IONS BEGIN IONS TITLE=CCMSLIB00000426199 PEPMASS=266.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01294-1504 2,3-Diphosphoglyceric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O INCHI=InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 INCHIAUX=XOHUEYCVLUUEJJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426199 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426199 SCANS=1171 99.0 8.395 123.0 4.504 140.0 2.275 141.0 22.239 168.0 2.686 169.0 100.0 239.0 1.626 248.0 2.973 249.0 11.789 266.0 4.732 267.0 33.582 END IONS BEGIN IONS TITLE=CCMSLIB00000426200 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00247-421 Sorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426200 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426200 SCANS=1172 55.244 5.419 57.211 8.601 61.193 9.404 69.14 100.0 81.117 6.451 83.115 29.014 85.091 22.133 87.097 16.055 91.087 9.06 99.074 15.023 103.055 10.321 111.035 31.651 129.008 68.349 147.006 60.092 165.012 24.083 182.987 37.156 END IONS BEGIN IONS TITLE=CCMSLIB00000426201 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00094-144 Citric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(O)(CC(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426201 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426201 SCANS=1173 57.245 2.504 85.086 20.364 87.067 26.821 110.997 100.0 128.984 6.829 130.959 4.429 172.943 4.346 190.922 48.344 END IONS BEGIN IONS TITLE=CCMSLIB00000426202 PEPMASS=239.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02511-2113 3,4,5-Trimethoxycinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426202 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426202 SCANS=1174 160.0 49.51 168.0 33.964 196.0 51.018 238.0 100.0 239.0 49.912 END IONS BEGIN IONS TITLE=CCMSLIB00000426203 PEPMASS=101.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00753-1079 3-Hexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)CC INCHI=InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 INCHIAUX=PFCHFHIRKBAQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426203 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426203 SCANS=1175 55.02 20.5625597384 56.22 4.3646941462 57.0 6.4985448033 58.44 4.4616875748 59.04 100.0 60.06 26.1881666669 67.02 5.625606332 END IONS BEGIN IONS TITLE=CCMSLIB00000426204 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00734-1038 Indoleacrylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC2=C(N1)C=CC=C2 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=SXOUIMVOMIGLHO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426204 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426204 SCANS=1176 169.381 66.985 170.013 100.0 170.518 73.395 188.08 12.055 END IONS BEGIN IONS TITLE=CCMSLIB00000426205 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00407-618 2-Hydroxy-3-methylbutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426205 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426205 SCANS=1177 45.598 20.408 71.418 85.714 117.231 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426206 PEPMASS=121.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02649-2119 Erythrose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1COC(O)[C@@H]1O INCHI=InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1 INCHIAUX=FMAORJIQYMIRHF-HERZVMAMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426206 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426206 SCANS=1178 42.0 27.608 43.0 19.28 88.0 8.34 92.0 21.281 93.0 11.027 120.0 100.0 121.0 16.58 END IONS BEGIN IONS TITLE=CCMSLIB00000426207 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01149-1435 5-Aminolevulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)CCC(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426207 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426207 SCANS=1179 51.289 66.386 51.538 51.486 52.534 38.616 55.148 30.182 63.239 18.666 63.613 23.161 65.231 50.007 65.729 34.615 68.841 23.532 74.442 21.499 75.687 18.359 76.932 97.103 77.679 96.796 78.55 100.0 91.372 25.5 91.621 17.496 103.322 23.099 END IONS BEGIN IONS TITLE=CCMSLIB00000426208 PEPMASS=168.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00263-459 Phosphoenolpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=C)OP(O)(O)=O INCHI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) INCHIAUX=DTBNBXWJWCWCIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426208 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426208 SCANS=1180 43.0 45.538 51.0 7.489 52.0 10.44 59.0 39.629 63.0 16.893 80.0 8.046 81.0 100.0 90.0 6.898 91.0 6.667 98.0 13.674 99.0 14.761 105.0 6.996 123.0 6.347 151.0 6.587 168.0 6.296 169.0 10.624 END IONS BEGIN IONS TITLE=CCMSLIB00000426209 PEPMASS=192.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01896-1815 5-Methoxytryptophol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C2NC=C(CCO)C2=C1 INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426209 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426209 SCANS=1181 77.0 8.659 78.0 9.115 103.0 14.612 104.0 9.897 115.0 12.224 117.0 17.868 130.0 100.0 131.0 21.198 145.0 8.433 146.0 8.168 END IONS BEGIN IONS TITLE=CCMSLIB00000426210 PEPMASS=253.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00071-116 Deoxyinosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426210 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426210 SCANS=1182 43.634 17.697 45.59 16.011 69.382 6.426 71.378 7.725 73.35 15.028 82.291 8.708 94.25 12.5 99.24 4.916 110.173 27.669 117.23 4.916 119.18 21.91 137.096 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426211 PEPMASS=105.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02006-1945 2,3-Diaminopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426211 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426211 SCANS=1183 70.0 100.0 76.0 22.617 88.0 46.348 104.0 7.031 105.0 20.18 END IONS BEGIN IONS TITLE=CCMSLIB00000426212 PEPMASS=142.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60151-372 O-Phosphoethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCOP(O)(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426212 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426212 SCANS=1184 42.665 5.922 44.628 100.0 63.366 4.967 81.259 25.655 99.188 3.739 142.179 3.248 END IONS BEGIN IONS TITLE=CCMSLIB00000426213 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00008-11 2-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426213 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426213 SCANS=1185 45.535 79.444 57.501 100.0 103.1 46.111 END IONS BEGIN IONS TITLE=CCMSLIB00000426214 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00622-845 Ethylmalonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426214 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426214 SCANS=1186 41.65 100.0 43.644 20.08 45.63 18.883 85.152 2.66 87.358 9.441 END IONS BEGIN IONS TITLE=CCMSLIB00000426215 PEPMASS=113.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00444-648 3-Furoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=COC=C1 INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426215 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426215 SCANS=1187 67.04 30.738 68.65 24.881 81.4 16.452 94.42 33.649 95.1 100.0 95.51 15.197 111.89 16.44 113.45 16.103 END IONS BEGIN IONS TITLE=CCMSLIB00000426216 PEPMASS=199.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00529-750 5-Dodecenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCC(O)=O INCHI=InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- INCHIAUX=IJBFSOLHRKELLR-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426216 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426216 SCANS=1188 40.0 6.265 41.0 11.323 42.0 10.132 43.0 24.182 54.0 100.0 55.0 18.223 56.0 30.466 66.0 10.88 67.0 10.071 68.0 29.743 69.0 8.785 78.0 13.37 80.0 11.417 81.0 6.844 82.0 26.143 83.0 12.904 92.0 8.867 95.0 7.66 96.0 19.93 END IONS BEGIN IONS TITLE=CCMSLIB00000426217 PEPMASS=465.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00653-893 Cholesterol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426217 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426217 SCANS=1189 95.4 1.1677283045 96.48 3.290870621 97.08 22.7176226115 465.48 87.2611528662 465.72 100.0 466.5 9.0233550955 END IONS BEGIN IONS TITLE=CCMSLIB00000426218 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00341-549 2-Octenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC\C=C\C(O)=O INCHI=InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ INCHIAUX=BNTPVRGYUHJFHN-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426218 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426218 SCANS=1190 81.0 28.432 85.0 6.12 87.0 5.99 93.0 5.312 109.0 36.18 127.0 19.201 136.0 6.137 137.0 100.0 155.0 9.492 172.0 4.484 173.0 29.739 END IONS BEGIN IONS TITLE=CCMSLIB00000426219 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00975-1374 Trehalose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426219 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426219 SCANS=1191 61.0 22.443 69.0 36.874 85.0 100.0 97.0 20.298 END IONS BEGIN IONS TITLE=CCMSLIB00000426220 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00479-696 3-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426220 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426220 SCANS=1192 41.372 4.116 55.105 6.099 56.315 4.192 67.971 18.474 80.962 7.43 82.906 12.048 95.843 100.0 97.373 3.263 109.014 28.112 124.95 5.07 169.824 5.346 END IONS BEGIN IONS TITLE=CCMSLIB00000426221 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03355-2264 5-Aminopentanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426221 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426221 SCANS=1193 72.0 18.625 73.0 10.71 82.0 22.674 83.0 63.694 99.0 19.587 100.0 53.909 101.0 70.23 115.0 11.732 116.0 22.279 117.0 51.449 118.0 100.0 119.0 15.546 END IONS BEGIN IONS TITLE=CCMSLIB00000426222 PEPMASS=113.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00300-510 Uracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC=CC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426222 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426222 SCANS=1194 70.093 22.84 95.873 13.272 112.944 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426223 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00338-543 2-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 INCHIAUX=DILDHNKDVHLEQB-XSSYPUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426223 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426223 SCANS=1195 67.414 29.847 81.405 23.485 88.769 14.335 96.378 35.511 97.606 16.775 122.276 10.065 123.381 100.0 123.626 27.407 131.359 57.819 134.673 69.759 135.778 25.054 144.247 11.982 148.298 24.444 148.666 18.693 149.894 37.341 163.273 18.257 174.935 47.361 185.369 15.904 188.806 17.472 203.537 18.082 206.729 11.808 230.055 11.634 243.314 22.614 245.892 11.634 270.448 35.074 271.184 28.889 271.676 14.945 288.497 31.329 289.479 34.726 289.725 53.027 END IONS BEGIN IONS TITLE=CCMSLIB00000426224 PEPMASS=263.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03332-2248 3-Methoxy-4-Hydroxyphenylglycol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O INCHI=InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14) INCHIAUX=SBKADJXSGGTEPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426224 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426224 SCANS=1196 79.0 1.983 149.0 3.173 150.0 1.785 164.0 9.173 165.0 5.662 182.0 4.685 183.0 2.744 202.0 3.235 203.0 1.523 262.0 100.0 263.0 8.299 264.0 1.836 END IONS BEGIN IONS TITLE=CCMSLIB00000426225 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01065-1409 2-Hydroxyphenethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426225 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426225 SCANS=1197 465.48 96.9263704402 465.72 100.0 466.5 10.3645458691 END IONS BEGIN IONS TITLE=CCMSLIB00000426226 PEPMASS=308.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00125-188 Glutathione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426226 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426226 SCANS=1198 55.368 5.063 56.281 10.021 59.107 9.705 74.057 4.483 76.048 42.616 77.914 4.035 80.076 5.485 84.089 100.0 85.315 16.561 86.408 5.854 87.227 5.063 113.289 3.27 115.967 6.382 130.146 6.013 131.184 3.481 END IONS BEGIN IONS TITLE=CCMSLIB00000426228 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00092-141 Dimethylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CC(O)=O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426228 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426228 SCANS=1200 57.447 10.411 58.201 100.0 58.578 86.741 103.441 11.721 104.321 31.084 104.572 22.517 END IONS BEGIN IONS TITLE=CCMSLIB00000426229 PEPMASS=324.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00095-148 Cytidine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426229 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426229 SCANS=1201 97.0 6.441 111.0 4.341 112.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426230 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00163-258 D-Maltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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-DKBJLJRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426230 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426230 SCANS=1202 80.48 58.95 84.48 78.753 104.75 46.839 111.8 46.235 121.45 56.783 140.87 62.452 158.57 48.86 162.45 48.841 168.47 40.48 171.15 45.96 182.66 65.896 185.7 42.623 192.52 100.0 200.1 48.837 215.68 54.046 221.71 51.458 222.64 45.801 231.27 45.541 239.55 51.581 295.8 42.189 342.27 41.764 END IONS BEGIN IONS TITLE=CCMSLIB00000426231 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00860-1216 Phenylpropionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CCC1=CC=CC=C1 INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426231 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426231 SCANS=1203 65.411 12.319 77.258 85.145 79.331 61.594 91.273 100.0 103.233 33.333 105.23 91.304 END IONS BEGIN IONS TITLE=CCMSLIB00000426232 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00707-990 4-Hydroxyphenylpyruvic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426232 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426232 SCANS=1204 106.959 100.0 120.919 2.269 178.888 6.713 END IONS BEGIN IONS TITLE=CCMSLIB00000426233 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01844-1698 Methylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426233 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426233 SCANS=1205 50.8 26.0416683187 53.5 28.12500118 58.2 28.12500118 59.0 54.1666694987 69.0 67.7083330973 87.0 100.0 115.1 22.9166690267 120.0 26.0416683187 121.3 26.0416683187 END IONS BEGIN IONS TITLE=CCMSLIB00000426234 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01101-1421 p-Anisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426234 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426234 SCANS=1206 108.47 11.198 108.88 100.0 134.81 39.947 152.44 11.72 152.8 49.143 END IONS BEGIN IONS TITLE=CCMSLIB00000426235 PEPMASS=364.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01397-1555 Guanosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426235 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426235 SCANS=1207 97.0 12.683 109.0 3.091 110.0 15.044 134.0 4.658 135.0 49.044 151.0 5.083 152.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426236 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01830-1685 Progesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426236 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426236 SCANS=1208 43.572 3.413 79.332 3.147 81.335 5.452 83.308 4.743 85.312 3.901 93.303 2.416 95.331 4.832 97.265 100.0 105.25 2.094 107.293 3.191 109.219 90.071 119.218 2.781 121.23 3.723 123.203 8.023 131.183 2.194 133.195 2.97 145.178 3.546 147.199 3.191 159.183 3.502 161.188 1.961 163.186 2.427 171.153 2.183 173.158 3.103 177.154 1.917 END IONS BEGIN IONS TITLE=CCMSLIB00000426237 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00338-545 2-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 INCHIAUX=DILDHNKDVHLEQB-XSSYPUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426237 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426237 SCANS=1209 53.668 15.088 67.168 16.623 68.518 26.34 69.623 13.044 73.796 14.063 75.268 13.044 76.128 13.554 76.864 30.944 79.687 17.132 80.423 17.132 80.546 12.528 80.669 12.528 82.264 10.994 83.614 11.509 87.296 12.528 88.769 17.648 90.364 15.598 91.469 13.044 91.96 100.0 95.397 17.132 95.642 12.528 96.992 22.252 98.71 13.554 102.024 11.509 102.638 32.994 108.161 10.484 113.071 13.044 116.998 12.528 123.994 13.554 126.94 15.088 130.377 11.509 133.691 13.044 140.442 15.088 140.565 18.157 144.002 23.271 147.07 15.088 148.666 11.509 150.016 10.484 150.262 10.484 154.435 58.566 156.154 10.484 157.013 11.509 160.327 10.994 160.45 10.994 167.079 14.063 169.411 11.509 173.83 11.509 176.776 45.78 179.354 10.994 180.459 14.063 184.019 10.994 187.21 12.528 195.312 18.157 205.133 10.484 216.919 11.509 222.689 13.554 223.793 11.509 232.51 17.648 235.211 12.019 236.93 12.528 239.14 12.019 240.367 17.648 241.718 10.994 243.682 18.157 246.997 13.554 250.312 15.088 251.785 11.509 253.504 12.528 255.223 10.994 256.942 11.509 257.924 12.528 261.853 10.994 267.133 17.132 270.202 12.528 273.763 10.484 274.377 10.484 274.5 12.019 276.955 12.019 280.147 15.598 280.27 15.598 283.708 10.484 285.796 10.484 286.778 10.484 288.497 12.528 290.093 11.509 293.654 11.509 293.777 11.509 300.284 10.484 302.004 17.132 303.477 18.157 303.6 14.579 305.073 10.994 306.056 14.579 307.775 10.994 310.108 16.623 311.704 12.019 312.809 15.598 323.492 10.484 323.615 10.484 326.931 10.484 330.123 12.019 331.843 11.509 335.158 10.484 340.07 17.648 341.667 14.579 346.702 10.994 348.298 12.019 350.017 10.484 END IONS BEGIN IONS TITLE=CCMSLIB00000426238 PEPMASS=130.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00223-367 Oxalacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(=O)C(O)=O INCHI=InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) INCHIAUX=KHPXUQMNIQBQEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426238 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426238 SCANS=1210 43.62 7.995 87.288 100.0 131.13 5.377 END IONS BEGIN IONS TITLE=CCMSLIB00000426240 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02428-2105 Terephthalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426240 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426240 SCANS=1212 76.0 100.0 77.0 10.398 120.0 88.38 121.0 11.287 END IONS BEGIN IONS TITLE=CCMSLIB00000426241 PEPMASS=105.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02006-1944 2,3-Diaminopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426241 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426241 SCANS=1213 70.0 19.108 76.0 3.956 88.0 100.0 105.0 19.269 END IONS BEGIN IONS TITLE=CCMSLIB00000426242 PEPMASS=302.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00781-1111 N-Acetylgalactosamine 4-sulphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O INCHI=InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1 INCHIAUX=WHCJUIFHMJFEFZ-UIAUGNHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426242 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426242 SCANS=1214 83.0 9.059 84.0 76.265 95.0 4.087 96.0 15.529 98.0 8.105 126.0 100.0 127.0 8.508 138.0 38.296 144.0 21.404 186.0 5.943 204.0 5.126 END IONS BEGIN IONS TITLE=CCMSLIB00000426243 PEPMASS=176.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00812-1162 N-Acetyl-L-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426243 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426243 SCANS=1215 43.315 31.952 46.306 9.893 70.148 40.107 74.106 100.0 88.074 71.658 98.864 7.186 115.986 9.225 133.905 10.963 END IONS BEGIN IONS TITLE=CCMSLIB00000426244 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00036-60 Taurocholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1 INCHIAUX=WBWWGRHZICKQGZ-BKXUXKPJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426244 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426244 SCANS=1216 336.77 7.77 461.45 6.819 461.85 67.263 462.61 29.08 479.44 13.471 479.83 62.893 480.57 30.52 497.48 15.778 497.94 76.838 498.53 34.252 515.44 5.203 515.84 100.0 516.57 36.246 END IONS BEGIN IONS TITLE=CCMSLIB00000426245 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60125-2076 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426245 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426245 SCANS=1217 105.71 45.41 158.7 56.201 226.28 34.766 270.2 31.512 310.46 52.79 312.28 36.719 338.85 40.967 347.05 42.969 356.45 100.0 357.05 85.228 376.5 32.666 380.19 36.72 388.7 50.367 396.99 82.061 397.74 46.467 END IONS BEGIN IONS TITLE=CCMSLIB00000426246 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05806-2451 Gamma-terpinene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 INCHIAUX=YKFLAYDHMOASIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426246 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426246 SCANS=1218 80.7 68.547 94.71 48.61 136.48 31.691 136.66 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426247 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00734-1040 Indoleacrylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC2=C(N1)C=CC=C2 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=SXOUIMVOMIGLHO-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426247 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426247 SCANS=1219 52.779 16.825 66.548 22.024 68.443 29.878 70.211 12.623 70.843 16.604 71.601 14.944 79.938 22.799 86.001 12.402 91.054 27.001 93.075 65.273 102.929 22.908 105.455 16.493 119.731 100.0 128.447 16.05 146.261 16.937 146.892 25.453 END IONS BEGIN IONS TITLE=CCMSLIB00000426248 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00151-232 Estradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 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-ZBRFXRBCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426248 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426248 SCANS=1220 55.209 6.539 67.145 13.368 77.083 22.917 79.082 26.157 81.065 12.442 91.065 13.542 93.064 15.046 94.945 5.208 105.087 11.111 107.0 100.0 108.389 3.762 132.936 5.787 144.07 5.208 END IONS BEGIN IONS TITLE=CCMSLIB00000426249 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00720-1011 Levulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)CCC(O)=O INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426249 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426249 SCANS=1221 71.164 100.0 97.058 11.796 115.005 51.056 END IONS BEGIN IONS TITLE=CCMSLIB00000426250 PEPMASS=313.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02212-2035 Arachidic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) INCHIAUX=VKOBVWXKNCXXDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426250 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426250 SCANS=1222 54.0 13.195 55.0 23.451 56.0 44.443 57.0 100.0 59.0 6.614 67.0 6.221 68.0 21.541 69.0 18.441 70.0 39.74 71.0 36.653 80.0 19.891 81.0 5.109 82.0 20.628 83.0 15.67 84.0 17.877 85.0 17.164 88.0 23.183 89.0 8.514 93.0 6.081 94.0 12.578 95.0 8.544 96.0 19.194 97.0 12.077 102.0 10.192 103.0 5.279 123.0 9.661 124.0 9.648 137.0 5.706 138.0 13.134 149.0 7.923 166.0 9.046 167.0 6.7 168.0 6.528 179.0 7.961 188.0 19.072 189.0 6.511 251.0 14.104 312.0 12.042 313.0 16.392 END IONS BEGIN IONS TITLE=CCMSLIB00000426251 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01296-1508 Maltotetraose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 INCHIAUX=LUEWUZLMQUOBSB-AYQJAVFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426251 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426251 SCANS=1223 85.0 9.716 145.0 20.039 162.0 20.404 163.0 100.0 325.0 39.249 END IONS BEGIN IONS TITLE=CCMSLIB00000426252 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02229-2040 3-Phenoxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCOC1=CC=CC=C1 INCHI=InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=BUSOTUQRURCMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426252 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426252 SCANS=1224 85.0 15.276 103.0 46.552 107.0 19.503 116.0 8.539 117.0 13.138 119.0 45.486 121.0 7.571 128.0 5.835 134.0 13.619 135.0 27.926 149.0 100.0 153.0 6.015 167.0 11.527 END IONS BEGIN IONS TITLE=CCMSLIB00000426253 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00124-183 Fructose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426253 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426253 SCANS=1225 70.019 38.561 74.715 45.609 220.195 36.936 261.364 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426254 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00055-89 Cellobiose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426254 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426254 SCANS=1226 41.602 3.385 43.573 8.984 45.553 4.297 53.487 4.297 55.435 4.622 57.423 13.932 61.367 17.448 69.325 29.948 71.321 5.892 73.286 8.724 81.23 11.458 85.245 100.0 87.241 3.678 91.241 3.906 97.183 15.234 99.211 3.841 109.107 6.738 127.078 8.984 145.02 6.543 163.028 3.646 END IONS BEGIN IONS TITLE=CCMSLIB00000426255 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00707-992 4-Hydroxyphenylpyruvic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426255 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426255 SCANS=1227 41.281 9.835 77.058 88.235 89.04 11.857 104.036 56.618 105.121 43.75 106.19 14.43 106.932 94.118 115.988 29.412 117.01 22.702 131.984 100.0 133.171 18.75 133.928 77.941 177.067 7.904 177.934 12.224 178.917 38.603 END IONS BEGIN IONS TITLE=CCMSLIB00000426256 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00194-313 Anserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426256 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426256 SCANS=1228 94.73 24.129 120.668 35.225 156.381 58.71 156.506 17.161 158.887 100.0 159.514 30.579 172.547 31.483 182.196 18.193 197.862 19.483 199.115 14.581 200.995 10.58 241.352 24.645 241.728 17.547 END IONS BEGIN IONS TITLE=CCMSLIB00000426257 PEPMASS=235.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02339-2066 5-Methoxytryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=KVNPSKDDJARYKK-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426257 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426257 SCANS=1229 76.0 22.672 77.0 13.072 90.0 19.396 101.0 13.673 102.0 34.031 103.0 27.866 104.0 52.302 105.0 22.171 114.0 28.148 115.0 38.018 116.0 73.259 117.0 41.405 118.0 13.767 128.0 29.371 129.0 100.0 130.0 76.069 131.0 27.401 132.0 90.894 133.0 33.212 142.0 18.103 144.0 29.318 145.0 28.393 146.0 23.96 147.0 27.828 148.0 12.31 156.0 19.459 157.0 42.308 158.0 27.811 159.0 35.482 160.0 18.298 172.0 12.664 END IONS BEGIN IONS TITLE=CCMSLIB00000426258 PEPMASS=93.0552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00131-201 Glycerol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)CO INCHI=InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 INCHIAUX=PEDCQBHIVMGVHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426258 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426258 SCANS=1230 56.393 14.432 57.14 100.0 57.638 92.361 75.314 18.775 92.367 38.617 93.363 44.051 93.737 36.825 END IONS BEGIN IONS TITLE=CCMSLIB00000426259 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00193-312 Isocitric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(CC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426259 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426259 SCANS=1231 55.044 51.575 55.8 34.845 63.369 14.299 65.64 13.124 67.406 42.475 67.532 30.589 68.541 26.334 70.938 29.56 75.984 9.603 76.741 34.699 79.642 56.125 81.282 40.569 82.418 22.516 84.814 68.011 93.267 13.859 94.276 18.26 95.033 24.279 98.187 74.03 103.233 24.57 105.377 22.516 106.765 21.635 107.901 26.479 109.667 48.786 110.928 100.0 120.264 29.269 121.273 20.463 122.913 66.839 151.552 32.644 END IONS BEGIN IONS TITLE=CCMSLIB00000426260 PEPMASS=94.0657 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03012-2183 Aniline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC=C1 INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426260 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426260 SCANS=1232 51.0 41.826 77.0 100.0 94.0 6.904 END IONS BEGIN IONS TITLE=CCMSLIB00000426261 PEPMASS=1347.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB0002308 Hydroxocobalamin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[N+]1=2[Co-3]345([N+]6=C7[C@H]([C@@](CC(=O)N)(C)[C@@]6([C@@]6(N3C(=C(C)C3=[N+]4C(C(C)(C)[C@@H]3CCC(=O)N)=CC3=[N+]5C(=C7C)[C@@](CC(=O)N)([C@@H]3CCC(=O)N)C)[C@@](C)([C@H]6CC(=O)N)CCC(NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@H](N(C4=CC(=C(C=C14)C)C)C=2)[C@@H]3O)CO)[O-])=O)[H])C)CCC(=O)N)O[H] INCHI=InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=YOZNUFWCRFCGIH-WZHZPDAFSA-K PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426261 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426261 SCANS=1233 359.0 8.27 515.0 17.134 572.0 10.695 620.0 7.917 628.0 11.672 652.0 10.902 653.0 9.584 668.0 9.15 726.0 8.932 731.0 13.252 747.0 7.798 765.0 13.375 768.0 9.63 775.0 7.975 800.0 7.923 818.0 9.627 819.0 11.547 829.0 8.045 844.0 9.481 856.0 12.935 857.0 13.089 858.0 11.625 859.0 7.718 873.0 7.906 874.0 9.624 877.0 11.566 878.0 20.782 879.0 7.786 896.0 9.12 901.0 9.469 930.0 8.772 931.0 8.786 932.0 8.861 933.0 8.447 947.0 7.541 953.0 8.34 959.0 10.047 971.0 13.825 972.0 20.074 973.0 15.893 974.0 9.289 985.0 11.868 986.0 9.16 987.0 29.843 988.0 66.825 989.0 90.832 990.0 100.0 991.0 29.48 1005.0 7.921 1006.0 10.788 1007.0 34.793 1008.0 53.989 1009.0 19.231 1059.0 10.107 1068.0 7.95 1069.0 11.931 1070.0 11.244 1072.0 11.848 1085.0 38.421 1086.0 26.133 1087.0 20.656 1088.0 12.727 1089.0 19.343 1123.0 7.693 1124.0 8.535 1125.0 10.254 1126.0 23.01 1143.0 8.018 1150.0 12.968 1153.0 10.982 1184.0 23.11 1200.0 22.132 1201.0 68.75 1202.0 86.104 1203.0 44.3 END IONS BEGIN IONS TITLE=CCMSLIB00000426262 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00892-1253 Valeric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)=O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426262 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426262 SCANS=1234 43.0 45.694 57.0 41.585 58.0 20.021 59.0 24.384 71.0 30.13 75.0 100.0 85.0 42.146 103.0 95.598 END IONS BEGIN IONS TITLE=CCMSLIB00000426263 PEPMASS=225.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00732-1034 Hydroxykynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426263 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426263 SCANS=1235 43.279 24.167 46.229 13.681 53.222 17.014 65.149 47.778 74.095 50.278 77.108 11.458 79.887 100.0 89.051 40.0 92.096 77.778 93.29 14.097 98.958 11.111 106.163 18.889 107.366 14.653 108.053 32.5 109.965 52.778 116.07 39.167 117.265 8.056 119.958 11.458 133.801 24.444 135.925 41.944 161.839 31.667 END IONS BEGIN IONS TITLE=CCMSLIB00000426264 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02545-2117 Galacturonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 INCHIAUX=IAJILQKETJEXLJ-RSJOWCBRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426264 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426264 SCANS=1236 44.0 11.988 45.0 13.85 57.0 76.858 69.0 19.122 70.0 18.555 71.0 49.348 72.0 25.005 73.0 54.43 75.0 10.502 77.0 21.575 83.0 12.559 85.0 17.779 87.0 17.777 88.0 17.837 99.0 42.148 101.0 100.0 116.0 20.226 117.0 72.418 119.0 59.271 133.0 14.431 135.0 14.816 138.0 22.036 163.0 31.497 195.0 14.885 END IONS BEGIN IONS TITLE=CCMSLIB00000426265 PEPMASS=257.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00872-1229 Tetradecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426265 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426265 SCANS=1237 195.057 4.828 239.048 11.552 257.064 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426266 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01392-1552 p-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426266 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426266 SCANS=1238 51.205 21.131 65.164 100.0 66.398 9.673 77.071 34.524 92.045 32.143 93.349 12.054 119.802 7.961 137.792 6.027 END IONS BEGIN IONS TITLE=CCMSLIB00000426267 PEPMASS=81.9725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01033-1395 Hydrogen sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OS([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426267 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426267 SCANS=1239 39.0 52.269 40.0 54.612 41.0 100.0 42.0 65.593 81.0 51.977 END IONS BEGIN IONS TITLE=CCMSLIB00000426268 PEPMASS=137.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00943-1338 Threonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 INCHIAUX=JPIJQSOTBSSVTP-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426268 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426268 SCANS=1240 51.514 62.547 53.01 27.868 54.131 13.175 55.004 84.652 56.25 25.75 65.222 25.353 66.095 37.795 66.967 68.767 67.964 42.163 69.335 40.971 75.566 9.868 77.809 12.25 93.262 38.192 95.007 100.0 97.998 38.987 137.007 75.914 173.651 15.029 END IONS BEGIN IONS TITLE=CCMSLIB00000426269 PEPMASS=209.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00684-948 L-Kynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426269 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426269 SCANS=1241 74.049 3.023 94.049 38.072 98.943 2.584 119.952 3.799 135.957 14.216 145.943 16.34 149.933 10.458 163.059 10.09 173.912 10.784 191.904 100.0 208.92 23.366 END IONS BEGIN IONS TITLE=CCMSLIB00000426271 PEPMASS=464.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00138-210 Glycocholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C 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-MZMBZMQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426271 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426271 SCANS=1243 74.151 51.316 402.36 1.563 464.352 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426273 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00962-1368 Lipoamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)CCCCC1CCSS1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426273 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426273 SCANS=1245 41.0 32.274 55.0 90.875 59.0 32.795 67.0 81.04 73.0 18.217 77.0 77.709 79.0 100.0 81.0 64.82 85.0 29.172 91.0 45.786 93.0 30.232 95.0 16.59 101.0 21.373 105.0 27.951 END IONS BEGIN IONS TITLE=CCMSLIB00000426274 PEPMASS=76.0399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00123-182 Glycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(O)=O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426274 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426274 SCANS=1246 30.305 100.0 31.506 29.211 74.142 9.276 74.992 9.934 76.046 42.632 END IONS BEGIN IONS TITLE=CCMSLIB00000426275 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00474-694 Butanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)=O INCHI=InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INCHIAUX=ZWEHNKRNPOVVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426275 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426275 SCANS=1247 31.0 25.481 39.0 11.158 41.0 11.233 43.0 61.283 44.0 17.008 45.0 18.557 55.0 15.465 57.0 18.693 58.0 19.714 70.0 12.719 71.0 25.357 72.0 46.86 73.0 100.0 74.0 23.396 END IONS BEGIN IONS TITLE=CCMSLIB00000426276 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03423-2301 D-Glutamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CCC(N)=O)C(O)=O 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-/m1/s1 INCHIAUX=ZDXPYRJPNDTMRX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426276 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426276 SCANS=1248 83.95 43.985 129.86 100.0 146.86 30.734 END IONS BEGIN IONS TITLE=CCMSLIB00000426277 PEPMASS=160.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00991-1383 DL-2-Aminooctanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(N)C(O)=O INCHI=InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) INCHIAUX=AKVBCGQVQXPRLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426277 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426277 SCANS=1249 41.3 50.794 43.159 100.0 44.408 18.783 45.243 38.624 57.993 86.243 103.995 19.974 END IONS BEGIN IONS TITLE=CCMSLIB00000426278 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00408-621 2-Methyl-3-ketovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)C(C)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=QTLYPQZWYOHATR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426278 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426278 SCANS=1250 84.64 31.886 130.46 37.155 130.81 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426279 PEPMASS=786.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01248-1483 FAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426279 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426279 SCANS=1251 135.0 100.0 136.0 84.163 137.0 17.402 242.0 40.693 243.0 29.194 249.0 6.358 347.0 13.436 348.0 15.488 359.0 9.0 360.0 6.694 421.0 10.306 422.0 6.673 438.0 13.147 439.0 80.013 440.0 56.038 END IONS BEGIN IONS TITLE=CCMSLIB00000426280 PEPMASS=127.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02128-2014 2,4-Diamino-6-hydroxypyrimidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC(=O)N=C(N)N1 INCHI=InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) INCHIAUX=SWELIMKTDYHAOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426280 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426280 SCANS=1252 68.0 100.0 85.0 25.429 127.0 3.83 END IONS BEGIN IONS TITLE=CCMSLIB00000426281 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01129-1427 N-Acetylmannosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=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-OZRXBMAMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426281 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426281 SCANS=1253 84.0 12.499 126.0 100.0 138.0 37.189 144.0 8.753 168.0 26.744 186.0 31.131 204.0 42.787 222.0 5.279 END IONS BEGIN IONS TITLE=CCMSLIB00000426282 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00827-1177 Stearic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426282 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426282 SCANS=1254 45.298 1.859 265.232 4.411 283.243 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426283 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00423-626 3,4-Dihydroxyhydrocinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426283 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426283 SCANS=1255 93.0 5.73 111.0 6.835 113.0 8.381 119.0 5.358 133.0 5.09 135.0 14.005 136.0 6.268 137.0 34.11 139.0 30.24 140.0 23.129 141.0 100.0 151.0 9.361 163.0 3.651 165.0 24.49 166.0 8.758 183.0 30.912 END IONS BEGIN IONS TITLE=CCMSLIB00000426284 PEPMASS=187.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00784-1120 Azelaic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC(O)=O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426284 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426284 SCANS=1256 54.201 5.872 55.271 4.842 57.16 56.044 69.086 8.791 71.1 5.632 80.06 18.956 83.027 6.25 95.04 28.297 97.023 100.0 122.995 58.791 124.986 56.593 168.905 28.571 186.56 17.033 END IONS BEGIN IONS TITLE=CCMSLIB00000426285 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00258-448 Sucrose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426285 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426285 SCANS=1257 85.051 9.403 97.019 5.42 126.974 16.15 144.947 38.496 162.967 100.0 180.941 6.112 258.977 5.448 289.015 6.499 324.921 10.398 END IONS BEGIN IONS TITLE=CCMSLIB00000426287 PEPMASS=147.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00426-630 Citramalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426287 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426287 SCANS=1259 41.637 72.989 43.6 78.161 45.548 10.704 57.46 70.402 59.423 30.172 85.265 64.08 87.245 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426288 PEPMASS=243.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00273-479 Thymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426288 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426288 SCANS=1260 43.377 12.852 45.423 7.658 69.17 7.746 71.262 11.048 73.159 20.423 74.198 7.438 81.13 6.074 82.153 5.854 99.125 13.38 100.133 9.507 110.095 14.789 111.071 10.299 116.934 9.859 117.894 11.796 126.904 67.606 127.919 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426289 PEPMASS=411.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00256-444 Squalene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C INCHI=InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+ INCHIAUX=YYGNTYWPHWGJRM-FLHYQJCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426289 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426289 SCANS=1261 51.897 5.285 54.352 7.317 54.842 5.285 56.929 6.504 60.12 6.504 62.206 5.691 64.415 6.911 64.538 8.13 68.342 6.098 69.815 6.098 74.969 8.537 76.933 5.285 79.388 6.911 79.633 5.285 84.419 8.13 84.542 6.911 89.206 7.317 89.697 5.691 93.133 7.724 94.974 5.691 101.111 6.098 103.443 5.691 104.425 5.285 107.37 6.504 109.334 5.691 109.825 10.569 117.926 6.504 121.976 6.098 124.431 6.504 124.554 6.098 129.34 6.098 129.831 5.691 134.741 5.285 136.091 100.0 139.283 5.285 139.651 47.561 141.983 6.911 144.438 7.317 147.138 5.691 149.348 7.317 151.557 26.829 154.257 8.537 164.568 15.854 165.55 7.317 166.532 6.504 179.421 5.285 185.682 5.691 187.277 6.098 189.364 5.691 189.487 5.691 189.978 5.285 191.574 6.098 194.397 6.911 195.625 7.317 198.203 6.504 199.553 11.382 204.095 6.504 210.11 5.285 214.162 6.504 214.53 7.724 216.371 5.691 218.458 5.285 224.351 11.382 224.719 8.943 226.684 5.691 229.139 5.691 229.262 5.691 234.172 8.537 236.628 5.285 237.978 6.504 244.239 8.537 246.572 5.691 249.273 5.691 257.008 8.13 259.463 6.504 266.952 5.691 271.741 5.691 272.846 5.691 279.107 10.163 281.44 8.537 284.019 6.911 289.667 6.504 292.245 5.691 296.788 5.691 304.278 6.504 306.488 6.098 308.944 7.724 311.4 7.317 311.645 5.691 314.469 8.13 320.24 5.691 329.573 8.537 342.957 6.504 344.431 5.285 348.851 5.285 353.886 6.098 356.711 6.911 359.781 7.724 363.833 6.911 363.956 6.911 366.412 6.504 368.745 5.285 373.78 5.691 383.604 9.756 386.183 6.098 388.762 9.756 394.903 5.691 397.85 12.195 398.587 8.943 398.833 8.943 401.412 7.724 408.657 6.098 412.833 6.911 416.886 6.098 424.009 6.098 433.589 7.724 437.519 8.943 438.747 5.285 438.87 5.285 441.081 5.691 443.046 5.285 443.906 5.691 445.625 6.911 449.432 6.911 452.38 6.911 453.485 5.285 453.608 6.504 453.854 6.504 463.803 6.504 466.259 8.537 468.716 7.317 476.331 6.911 478.664 7.317 485.543 5.285 493.772 7.317 494.878 5.285 496.352 7.724 497.703 5.285 END IONS BEGIN IONS TITLE=CCMSLIB00000426292 PEPMASS=181.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03269-2226 Nicotinuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426292 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426292 SCANS=1264 52.0 2.726 53.0 12.347 65.0 2.86 78.0 10.55 79.0 100.0 80.0 29.202 107.0 5.268 117.0 3.672 135.0 3.233 END IONS BEGIN IONS TITLE=CCMSLIB00000426293 PEPMASS=337.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03409-2291 Berberine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426293 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426293 SCANS=1265 278.43 19.821 279.18 70.601 292.49 15.227 292.88 76.205 304.94 21.828 318.93 68.304 320.93 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426294 PEPMASS=250.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01915-1829 Alendronic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)(P(O)(O)=O)P(O)(O)=O INCHI=InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) INCHIAUX=OGSPWJRAVKPPFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426294 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426294 SCANS=1266 119.452 8.519 120.198 16.986 128.649 23.152 134.863 100.0 149.777 15.789 180.973 12.936 190.17 7.046 249.587 11.187 END IONS BEGIN IONS TITLE=CCMSLIB00000426295 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01879-1779 Aspirin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OC1=CC=CC=C1C(O)=O INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426295 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426295 SCANS=1267 41.0 39.946 65.0 7.87 71.0 4.438 73.0 6.039 77.0 6.902 84.0 15.573 85.0 100.0 117.0 4.238 END IONS BEGIN IONS TITLE=CCMSLIB00000426296 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00254-439 Succinic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426296 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426296 SCANS=1268 73.114 100.0 99.016 7.334 116.955 42.857 END IONS BEGIN IONS TITLE=CCMSLIB00000426297 PEPMASS=145.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01988-1929 4-Hydroxycyclohexylcarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1CCC(CC1)C(O)=O INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) INCHIAUX=HCFRWBBJISAZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426297 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426297 SCANS=1269 81.0 81.916 104.0 15.779 109.0 77.436 126.0 6.951 127.0 100.0 145.0 12.636 END IONS BEGIN IONS TITLE=CCMSLIB00000426298 PEPMASS=139.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00301-513 Urocanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CNC=N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426298 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426298 SCANS=1270 93.01 15.969 95.016 21.99 120.924 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426299 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB31629-328 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426299 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426299 SCANS=1271 105.0 70.424 137.0 13.312 165.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426300 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00112-164 Gamma-Aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)=O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426300 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426300 SCANS=1272 41.294 53.2 43.205 22.1 45.195 100.0 68.957 10.8 86.041 8.5 87.181 10.3 102.791 6.6 103.986 20.9 END IONS BEGIN IONS TITLE=CCMSLIB00000426301 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05785-2443 Indole-3-carbinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426301 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426301 SCANS=1273 64.0 40.645 65.0 42.262 76.0 10.324 77.0 10.967 90.0 100.0 91.0 44.603 92.0 9.854 93.0 4.946 104.0 9.078 132.0 5.099 END IONS BEGIN IONS TITLE=CCMSLIB00000426302 PEPMASS=80.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00926-1317 Pyridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1=CC=NC=C1 INCHI=InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H INCHIAUX=JUJWROOIHBZHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426302 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426302 SCANS=1274 51.064 25.687 53.149 66.484 76.111 5.495 77.985 14.286 79.843 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426303 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01341-1523 ADP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426303 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426303 SCANS=1275 96.0 4.3 97.0 2.927 135.0 100.0 136.0 47.909 231.0 1.201 347.0 4.539 348.0 2.915 END IONS BEGIN IONS TITLE=CCMSLIB00000426304 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02107-2006 Phthalic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426304 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426304 SCANS=1276 65.0 100.0 73.0 1.748 93.0 12.616 121.0 2.07 149.0 2.241 END IONS BEGIN IONS TITLE=CCMSLIB00000426305 PEPMASS=406.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01938-1890 Lisinopril [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426305 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426305 SCANS=1277 107.961 69.524 208.385 100.0 239.741 55.238 243.676 48.571 285.827 75.238 288.747 55.238 292.566 50.476 313.768 56.19 365.43 75.238 383.269 62.857 406.748 74.286 END IONS BEGIN IONS TITLE=CCMSLIB00000426306 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03320-2244 Indole-3-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426306 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426306 SCANS=1278 62.0 33.013 64.0 51.151 65.0 28.767 76.0 10.392 77.0 10.53 88.0 73.092 89.0 100.0 90.0 64.85 91.0 59.168 115.0 54.802 116.0 69.184 117.0 32.712 END IONS BEGIN IONS TITLE=CCMSLIB00000426307 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00671-925 Indolelactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CNC2=C1C=CC=C2)C(O)=O INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426307 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426307 SCANS=1279 91.09 8.008 115.059 17.48 117.893 100.0 130.058 83.984 131.44 6.836 132.057 17.578 142.168 20.996 143.433 9.668 144.284 4.712 146.002 16.992 159.978 6.348 169.989 22.754 187.886 5.933 END IONS BEGIN IONS TITLE=CCMSLIB00000426309 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00640-876 Levoglucosan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=TWNIBLMWSKIRAT-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426309 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426309 SCANS=1281 43.332 3.565 57.244 4.313 61.179 10.387 69.166 11.444 71.157 3.565 73.148 8.099 81.095 4.886 85.085 100.0 87.107 6.338 91.105 11.268 97.07 13.732 99.076 5.106 109.023 6.998 114.98 5.194 126.997 16.725 144.986 12.5 162.953 6.734 END IONS BEGIN IONS TITLE=CCMSLIB00000426311 PEPMASS=310.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00230-386 N-Acetylneuraminic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(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-PFQGKNLYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426311 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426311 SCANS=1283 45.337 4.831 60.246 19.522 68.17 14.044 73.119 4.98 79.192 4.756 80.285 4.955 81.245 7.769 82.338 5.652 84.134 24.004 85.297 6.873 94.04 8.964 95.469 7.769 96.367 7.57 97.436 4.88 98.303 5.179 103.034 17.729 106.016 5.304 108.35 6.873 109.381 5.204 110.177 8.566 112.035 22.51 120.951 100.0 122.497 9.462 123.364 11.753 124.371 8.566 125.495 6.574 126.284 6.225 130.0 18.924 132.014 5.578 134.13 5.03 136.012 11.554 138.369 6.375 150.276 17.43 151.205 16.733 154.11 8.765 166.345 7.769 167.071 22.311 168.328 4.756 171.928 8.267 178.416 9.861 179.205 7.47 196.36 13.446 197.133 13.845 214.016 6.225 231.977 5.304 END IONS BEGIN IONS TITLE=CCMSLIB00000426312 PEPMASS=367.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02368-2086 Nervonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- INCHIAUX=GWHCXVQVJPWHRF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426312 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426312 SCANS=1284 57.0 1.447 70.0 3.02 71.0 2.278 82.0 1.394 84.0 3.753 85.0 2.112 98.0 2.302 112.0 1.504 126.0 1.467 142.0 1.538 184.0 1.605 198.0 1.764 212.0 2.101 227.0 1.694 240.0 2.047 330.0 3.898 331.0 3.532 348.0 5.499 349.0 10.313 366.0 100.0 367.0 70.453 END IONS BEGIN IONS TITLE=CCMSLIB00000426313 PEPMASS=334.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB04122-2367 Selenocystine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C[Se][Se]CC(N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) INCHIAUX=JULROCUWKLNBSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426313 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426313 SCANS=1285 160.0 17.244 161.0 2.814 167.0 9.084 168.0 3.856 247.0 100.0 248.0 6.013 334.0 18.378 335.0 7.087 END IONS BEGIN IONS TITLE=CCMSLIB00000426314 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03364-2270 Quinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=CC(=O)C=C1 INCHI=InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INCHIAUX=AZQWKYJCGOJGHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426314 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426314 SCANS=1286 29.0 15.531 38.0 22.58 39.0 68.608 40.0 50.884 41.0 22.113 50.0 34.139 51.0 21.035 52.0 15.425 53.0 15.201 54.0 14.346 55.0 16.583 64.0 69.341 65.0 100.0 66.0 52.859 76.0 47.784 77.0 22.796 78.0 17.846 79.0 17.021 92.0 14.741 93.0 29.166 108.0 14.174 END IONS BEGIN IONS TITLE=CCMSLIB00000426315 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00187-295 L-Serine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CO)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426315 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426315 SCANS=1287 60.154 100.0 70.081 9.706 88.016 19.412 105.937 24.265 END IONS BEGIN IONS TITLE=CCMSLIB00000426316 PEPMASS=147.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00426-629 Citramalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426316 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426316 SCANS=1288 57.467 7.378 85.281 42.188 87.261 65.278 101.222 7.943 103.226 5.686 129.122 17.708 147.093 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426317 PEPMASS=227.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00933-1327 Traumatic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCC\C=C\C(O)=O INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426317 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426317 SCANS=1289 78.0 19.856 79.0 8.476 110.0 32.719 111.0 12.044 142.0 5.503 152.0 42.168 153.0 32.528 166.0 5.191 212.0 32.476 213.0 6.02 224.0 5.141 225.0 4.501 242.0 6.871 243.0 6.47 254.0 27.805 255.0 5.307 268.0 9.11 269.0 6.427 286.0 89.9 287.0 100.0 288.0 19.94 END IONS BEGIN IONS TITLE=CCMSLIB00000426318 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01860-1735 Paraxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426318 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426318 SCANS=1290 124.007 15.871 124.505 11.01 180.468 62.602 180.966 100.0 181.589 65.556 END IONS BEGIN IONS TITLE=CCMSLIB00000426319 PEPMASS=158.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00459-670 3-Methylcrotonylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CC(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=PFWQSHXPNKRLIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426319 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426319 SCANS=1291 53.575 12.095 55.562 100.0 83.336 51.62 END IONS BEGIN IONS TITLE=CCMSLIB00000426320 PEPMASS=649.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00610-830 CE(18:2(9Z,12Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1 INCHI=InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 INCHIAUX=NAACPBBQTFFYQB-LJAITQKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426320 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426320 SCANS=1292 123.0 75.624 249.0 73.839 267.0 89.298 434.0 70.568 649.0 100.0 650.0 78.311 END IONS BEGIN IONS TITLE=CCMSLIB00000426321 PEPMASS=201.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00638-871 Dodecanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHIAUX=POULHZVOKOAJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426321 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426321 SCANS=1293 41.0 56.221 43.0 100.0 44.0 63.771 55.0 96.263 56.0 50.594 57.0 80.004 58.0 58.662 67.0 35.14 69.0 63.136 72.0 37.264 83.0 51.922 129.0 52.292 143.0 36.194 156.0 37.651 202.0 40.642 END IONS BEGIN IONS TITLE=CCMSLIB00000426322 PEPMASS=159.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00462-672 Allantoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NC1NC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426322 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426322 SCANS=1294 44.307 29.734 45.4 11.095 55.249 9.763 56.217 19.231 61.149 100.0 71.108 7.064 73.075 47.929 98.958 64.497 115.921 5.954 END IONS BEGIN IONS TITLE=CCMSLIB00000426323 PEPMASS=118.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00128-194 Guanidoacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)NCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426323 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426323 SCANS=1295 72.194 37.069 73.279 12.769 76.105 66.379 101.02 44.181 118.002 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426324 PEPMASS=305.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01067-1412 N-Acetylaspartylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426324 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426324 SCANS=1296 130.0 7.283 147.0 12.385 148.0 100.0 158.0 10.474 305.0 8.159 END IONS BEGIN IONS TITLE=CCMSLIB00000426325 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01547-1646 Corticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426325 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426325 SCANS=1297 97.097 0.829 121.033 1.947 252.956 0.706 268.958 0.706 293.115 1.635 311.15 1.995 329.201 6.442 347.3 100.0 348.456 1.118 END IONS BEGIN IONS TITLE=CCMSLIB00000426326 PEPMASS=768.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01423-1571 Coenzyme A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS INCHI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 INCHIAUX=RGJOEKWQDUBAIZ-DRCCLKDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426326 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426326 SCANS=1298 261.0 6.728 341.0 0.617 410.0 0.58 428.0 2.182 767.0 10.082 768.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426327 PEPMASS=76.0762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00925-1314 Trimethylamine N-oxide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)[O-] INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426327 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426327 SCANS=1299 42.288 91.818 43.404 56.591 58.114 100.0 60.089 54.318 76.111 32.5 END IONS BEGIN IONS TITLE=CCMSLIB00000426329 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00339-548 2-Methylbutyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10) INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426329 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426329 SCANS=1301 41.69 74.747 55.565 6.187 57.529 100.0 69.436 2.525 76.356 3.772 85.437 3.804 100.311 2.715 END IONS BEGIN IONS TITLE=CCMSLIB00000426330 PEPMASS=297.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01928-1864 Hydrochlorothiazide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1 INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426330 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426330 SCANS=1302 130.665 18.824 140.914 45.0 145.512 17.941 149.618 39.118 152.327 22.059 156.441 100.0 157.276 21.471 157.994 32.353 159.36 91.765 160.391 62.059 162.303 52.941 164.903 23.824 165.699 29.118 170.086 31.471 171.64 98.824 172.896 29.706 173.919 56.765 175.527 19.118 179.696 31.176 183.186 29.118 184.544 20.0 186.956 26.176 189.454 14.706 190.337 21.176 203.171 16.176 204.975 72.059 205.873 17.059 251.352 26.471 252.82 63.529 263.072 55.294 269.428 28.529 END IONS BEGIN IONS TITLE=CCMSLIB00000426331 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00725-1017 4-Hydroxyproline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CN[C@@H](C1)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+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426331 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426331 SCANS=1303 68.114 17.647 86.049 100.0 131.917 99.51 END IONS BEGIN IONS TITLE=CCMSLIB00000426332 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00347-559 16b-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZMSHIADSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426332 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426332 SCANS=1304 67.369 4.937 69.364 2.784 79.303 5.725 81.306 12.605 91.262 5.2 93.266 7.878 95.254 10.609 97.219 8.929 105.22 8.403 107.2 100.0 109.212 14.496 119.195 4.097 121.153 11.239 123.149 3.283 131.144 5.41 133.149 28.992 145.108 10.347 147.089 8.771 157.068 10.189 159.097 17.017 171.051 4.464 197.008 4.779 253.036 2.705 END IONS BEGIN IONS TITLE=CCMSLIB00000426333 PEPMASS=427.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00656-896 Cysteineglutathione disulfide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 INCHIAUX=BNRXZEPOHPEEAS-PPSBICQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426333 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426333 SCANS=1305 55.333 11.489 90.433 11.489 102.584 11.915 123.081 100.0 154.748 16.17 170.215 10.638 205.323 11.064 234.05 77.447 247.554 20.0 255.289 11.064 320.118 12.766 366.166 27.66 435.185 11.064 451.152 10.638 END IONS BEGIN IONS TITLE=CCMSLIB00000426334 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00678-940 Isovalerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426334 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426334 SCANS=1306 41.651 18.689 57.505 100.0 76.325 7.373 85.312 6.553 END IONS BEGIN IONS TITLE=CCMSLIB00000426335 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05794-2447 Quercetin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426335 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426335 SCANS=1307 43.0 8.995 55.0 10.127 64.0 10.652 65.0 8.199 66.0 31.256 67.0 14.908 68.0 100.0 69.0 16.654 76.0 19.404 77.0 8.218 80.0 27.84 81.0 17.337 90.0 10.405 92.0 13.254 93.0 8.593 94.0 14.724 95.0 8.325 104.0 16.439 107.0 8.125 108.0 38.224 109.0 22.323 110.0 10.495 114.0 12.758 116.0 9.713 120.0 27.476 121.0 8.217 126.0 26.206 127.0 17.646 130.0 11.9 136.0 56.732 137.0 31.91 144.0 16.492 145.0 8.367 152.0 67.508 153.0 50.649 154.0 33.633 155.0 18.582 162.0 9.259 164.0 13.463 172.0 17.987 173.0 8.057 182.0 14.561 183.0 12.606 186.0 12.261 200.0 19.56 201.0 8.315 227.0 8.956 228.0 32.857 229.0 16.438 302.0 8.053 END IONS BEGIN IONS TITLE=CCMSLIB00000426336 PEPMASS=153.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03634-2335 Perillyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(CO)=CC1 INCHI=InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 INCHIAUX=NDTYTMIUWGWIMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426336 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426336 SCANS=1308 43.0 15.375 45.0 25.151 55.0 19.08 59.0 80.56 61.0 21.57 67.0 18.051 71.0 20.59 73.0 68.874 75.0 92.655 77.0 42.856 79.0 37.323 89.0 100.0 91.0 48.925 93.0 54.956 95.0 13.916 103.0 27.298 107.0 16.538 END IONS BEGIN IONS TITLE=CCMSLIB00000426337 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00718-1005 Isovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)=O INCHI=InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) INCHIAUX=GWYFCOCPABKNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426337 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426337 SCANS=1309 42.0 10.709 43.0 100.0 44.0 6.644 45.0 7.654 58.0 6.611 60.0 44.309 61.0 11.787 70.0 9.672 86.0 9.783 102.0 56.888 103.0 31.769 END IONS BEGIN IONS TITLE=CCMSLIB00000426339 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01476-1595 3-Hydroxyanthranilic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=C(O)C=CC=C1C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426339 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426339 SCANS=1311 80.0 2.099 108.0 3.072 136.0 100.0 154.0 8.266 END IONS BEGIN IONS TITLE=CCMSLIB00000426340 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00568-794 D-Arabitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 INCHIAUX=HEBKCHPVOIAQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426340 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426340 SCANS=1312 69.0 100.0 71.0 50.304 73.0 21.053 87.0 6.873 93.0 10.318 99.0 94.536 117.0 69.713 121.0 27.747 135.0 54.283 153.0 15.494 END IONS BEGIN IONS TITLE=CCMSLIB00000426341 PEPMASS=173.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01892-1801 Menadione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=O)C2=CC=CC=C2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426341 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426341 SCANS=1313 90.392 13.0 97.67 51.672 101.56 15.186 110.344 36.132 112.477 31.153 112.728 19.86 113.983 15.307 115.363 17.128 132.303 26.295 152.758 16.946 155.143 17.917 155.77 43.538 172.21 13.545 173.34 100.0 173.591 10.997 END IONS BEGIN IONS TITLE=CCMSLIB00000426342 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00956-1355 Tartaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@@H](O)C(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426342 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426342 SCANS=1314 41.65 9.659 43.629 94.805 45.584 20.617 57.465 32.468 59.46 45.455 73.346 100.0 75.248 13.718 87.274 28.247 148.963 9.01 END IONS BEGIN IONS TITLE=CCMSLIB00000426343 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00053-86 Androstenedione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 INCHIAUX=AEMFNILZOJDQLW-QAGGRKNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426343 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426343 SCANS=1315 54.0 10.58 66.0 10.386 68.0 12.203 76.0 6.04 78.0 35.442 79.0 18.617 80.0 28.848 81.0 14.218 82.0 8.357 90.0 12.076 92.0 7.687 94.0 5.838 96.0 100.0 97.0 45.111 104.0 9.064 108.0 71.915 109.0 29.183 122.0 8.935 END IONS BEGIN IONS TITLE=CCMSLIB00000426344 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01644-1666 D-Xylulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 INCHIAUX=ZAQJHHRNXZUBTE-WUJLRWPWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426344 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426344 SCANS=1316 87.0 11.743 89.0 93.703 101.0 26.784 103.0 6.59 105.0 8.867 117.0 14.021 119.0 100.0 120.0 4.66 123.0 5.992 132.0 4.9 133.0 12.843 151.0 11.136 END IONS BEGIN IONS TITLE=CCMSLIB00000426345 PEPMASS=153.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03634-2334 Perillyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(CO)=CC1 INCHI=InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 INCHIAUX=NDTYTMIUWGWIMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426345 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426345 SCANS=1317 69.0 5.996 71.0 6.654 79.0 6.242 89.0 12.854 91.0 14.886 93.0 42.47 95.0 7.436 97.0 5.5 103.0 9.451 107.0 32.616 120.0 9.32 121.0 100.0 135.0 64.236 153.0 27.14 END IONS BEGIN IONS TITLE=CCMSLIB00000426346 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03134-2200 Biocytin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2 INCHI=InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 INCHIAUX=BAQMYDQNMFBZNA-MNXVOIDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426346 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426346 SCANS=1318 190.0 2.861 201.0 2.714 226.0 5.105 292.0 2.409 294.0 3.678 309.0 3.073 310.0 5.097 372.0 100.0 373.0 62.762 END IONS BEGIN IONS TITLE=CCMSLIB00000426347 PEPMASS=260.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00592-816 Glucosamine 6-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426347 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426347 SCANS=1319 60.035 8.763 72.072 49.208 72.693 16.898 83.489 32.71 84.358 36.131 88.453 15.986 96.892 28.531 98.133 27.847 99.622 12.868 109.674 15.757 111.412 21.232 113.894 16.898 115.755 10.435 125.187 21.079 126.18 40.39 130.648 15.377 135.364 22.828 137.226 20.167 143.431 8.002 143.804 32.633 151.126 8.458 161.428 8.534 161.8 27.694 162.545 28.986 166.02 8.763 169.371 20.471 175.081 13.932 201.146 20.319 201.767 11.575 218.276 8.914 223.862 14.009 241.365 37.958 241.737 83.425 242.606 25.717 260.359 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426348 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00660-901 D-Fructose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 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-ARQDHWQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426348 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426348 SCANS=1320 61.0 8.686 73.0 55.642 75.0 26.047 77.0 7.779 79.0 11.364 85.0 100.0 87.0 16.652 89.0 18.307 93.0 46.912 99.0 11.045 103.0 31.216 105.0 11.681 107.0 11.364 116.0 14.301 117.0 96.854 121.0 24.779 149.0 22.315 END IONS BEGIN IONS TITLE=CCMSLIB00000426349 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02825-2144 Theobromine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426349 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426349 SCANS=1321 42.19 18.386 67.0 100.0 69.0 21.507 82.95 13.607 107.91 26.711 109.9 8.64 162.84 16.678 END IONS BEGIN IONS TITLE=CCMSLIB00000426350 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03243-2219 Acetoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)C(C)=O INCHI=InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 INCHIAUX=ROWKJAVDOGWPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426350 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426350 SCANS=1322 41.0 15.437 42.0 3.565 43.0 100.0 44.0 7.613 45.0 6.543 71.0 3.609 89.0 4.484 END IONS BEGIN IONS TITLE=CCMSLIB00000426352 PEPMASS=118.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00738-1049 Indole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=CC2=C1C=CC=C2 INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426352 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426352 SCANS=1324 41.331 10.56 51.2 6.897 63.145 11.099 65.136 100.0 89.113 18.75 90.963 66.379 116.846 9.86 118.267 7.489 END IONS BEGIN IONS TITLE=CCMSLIB00000426353 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01891-1798 m-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(=C1)C(O)=O INCHI=InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=XFDUHJPVQKIXHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426353 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426353 SCANS=1325 65.18 2.475 77.125 10.392 92.178 3.26 94.029 18.725 120.13 4.069 137.94 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426354 PEPMASS=274.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00667-914 L-Thyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O INCHI=InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 INCHIAUX=KKCIOUWDFWQUBT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426354 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426354 SCANS=1326 65.0 22.921 81.0 41.081 91.0 13.869 93.0 11.39 94.0 74.526 103.0 4.393 104.0 5.392 109.0 40.826 115.0 8.049 118.0 100.0 119.0 34.607 141.0 16.592 165.0 7.539 END IONS BEGIN IONS TITLE=CCMSLIB00000426355 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00259-452 Serotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=C(O)C=C12 INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426355 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426355 SCANS=1327 67.142 7.869 79.134 5.553 91.056 5.578 105.039 22.809 115.033 75.299 116.993 45.418 130.149 7.47 131.984 47.809 133.085 11.454 142.064 21.414 143.274 9.163 159.734 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426356 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01341-1524 ADP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426356 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426356 SCANS=1328 96.0 11.683 97.0 7.826 118.0 1.776 135.0 100.0 136.0 69.838 END IONS BEGIN IONS TITLE=CCMSLIB00000426357 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00244-414 Riboflavin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426357 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426357 SCANS=1329 41.0 9.115 43.0 26.204 45.0 13.881 53.0 6.682 56.0 16.184 57.0 26.781 60.0 7.117 61.0 15.331 68.0 10.366 69.0 32.693 70.0 18.203 71.0 8.438 72.0 6.922 81.0 7.073 144.0 21.837 145.0 11.88 156.0 9.313 169.0 18.432 170.0 9.806 171.0 100.0 172.0 62.584 173.0 7.555 197.0 97.172 198.0 54.814 199.0 13.375 242.0 17.465 243.0 22.003 END IONS BEGIN IONS TITLE=CCMSLIB00000426358 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00746-1063 Hydroxyisocaproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LVRFTAZAXQPQHI-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426358 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426358 SCANS=1330 41.696 6.217 45.576 57.672 69.417 100.0 85.363 64.55 131.13 9.524 END IONS BEGIN IONS TITLE=CCMSLIB00000426359 PEPMASS=287.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00305-521 Vitamin A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C INCHI=InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ INCHIAUX=FPIPGXGPPPQFEQ-OVSJKPMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426359 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426359 SCANS=1331 41.383 24.671 43.311 73.026 55.231 43.421 67.19 55.921 69.142 63.158 77.128 43.421 79.189 64.474 81.063 51.316 83.163 12.5 91.079 83.553 93.124 61.842 95.138 41.941 97.067 12.5 105.077 100.0 105.771 11.842 107.036 34.375 109.05 30.921 110.932 12.171 117.037 13.816 119.067 38.651 121.042 50.0 121.932 16.118 127.983 14.474 128.998 17.434 131.02 18.257 132.925 21.546 135.158 12.171 136.907 15.954 141.092 15.789 142.092 19.572 143.091 16.118 144.449 13.487 150.946 13.487 155.685 12.664 157.309 13.322 159.199 12.664 174.948 12.5 END IONS BEGIN IONS TITLE=CCMSLIB00000426360 PEPMASS=99.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03315-2240 Cyclohexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCCC1 INCHI=InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INCHIAUX=JHIVVAPYMSGYDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426360 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426360 SCANS=1332 29.32 17.251 31.26 29.011 41.17 100.0 53.06 25.724 55.06 48.766 57.03 9.695 78.94 61.559 80.94 37.474 END IONS BEGIN IONS TITLE=CCMSLIB00000426361 PEPMASS=123.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02994-2179 Erythritol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426361 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426361 SCANS=1333 57.0 28.913 69.0 64.629 87.0 100.0 105.0 52.107 123.0 60.716 END IONS BEGIN IONS TITLE=CCMSLIB00000426362 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05812-2457 Geraniol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CO INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- INCHIAUX=GLZPCOQZEFWAFX-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426362 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426362 SCANS=1334 79.02 9.600862993 81.06 100.0 95.04 22.2761610273 109.08 7.8748653808 111.12 6.0409925892 137.16 53.5598726125 155.16 31.8230876928 END IONS BEGIN IONS TITLE=CCMSLIB00000426363 PEPMASS=90.0555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00161-253 L-Alanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](N)C(O)=O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426363 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426363 SCANS=1335 42.187 4.227 44.169 100.0 45.379 32.554 88.214 5.081 89.135 5.98 90.048 21.043 END IONS BEGIN IONS TITLE=CCMSLIB00000426365 PEPMASS=260.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01849-1710 Propranolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 INCHI=InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 INCHIAUX=AQHHHDLHHXJYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426365 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426365 SCANS=1337 86.396 32.566 94.101 43.673 103.67 100.0 125.293 29.398 132.75 31.772 140.331 27.013 173.391 34.156 179.357 28.603 221.369 35.746 248.344 27.013 263.262 36.53 318.71 32.566 320.202 37.325 END IONS BEGIN IONS TITLE=CCMSLIB00000426366 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02917-2162 D-Xylitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)C(O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426366 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426366 SCANS=1338 61.0 86.5857533202 69.0 100.0 73.0 40.9269026286 END IONS BEGIN IONS TITLE=CCMSLIB00000426367 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01316-1518 6-Phosphogluconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426367 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426367 SCANS=1339 58.0 7.834 70.0 9.622 71.0 5.121 74.0 8.426 78.0 100.0 79.0 35.993 96.0 25.767 97.0 14.622 END IONS BEGIN IONS TITLE=CCMSLIB00000426368 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00251-431 Taurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS(O)(=O)=O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426368 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426368 SCANS=1340 44.313 100.0 45.476 5.799 65.072 6.057 79.05 3.334 80.993 2.819 108.062 2.674 125.002 2.336 125.884 16.108 END IONS BEGIN IONS TITLE=CCMSLIB00000426371 PEPMASS=285.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00672-927 Hexadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426371 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426371 SCANS=1343 223.198 2.947 267.265 3.409 285.273 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426372 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00881-1243 Xanthurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426372 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426372 SCANS=1344 51.275 5.0 77.147 95.294 104.129 33.235 105.276 8.382 131.994 100.0 159.752 11.838 END IONS BEGIN IONS TITLE=CCMSLIB00000426373 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02359-2080 Phenylpropiolic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C#CC1=CC=CC=C1 INCHI=InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) INCHIAUX=XNERWVPQCYSMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426373 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426373 SCANS=1345 51.0 7.727 69.0 49.338 75.0 22.892 77.0 99.613 101.0 39.085 103.0 9.079 128.0 16.971 129.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426374 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00181-287 L-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(O)=C(O)C=C1)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426374 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426374 SCANS=1346 65.171 5.417 77.116 4.048 79.122 11.25 91.106 7.202 93.066 41.429 106.877 100.0 109.024 6.667 111.015 22.381 134.711 63.81 138.943 30.238 151.951 47.381 END IONS BEGIN IONS TITLE=CCMSLIB00000426375 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01721-1679 DL-O-Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426375 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426375 SCANS=1347 42.662 46.875 70.37 100.0 88.282 64.423 END IONS BEGIN IONS TITLE=CCMSLIB00000426376 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00893-1256 Suberic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426376 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426376 SCANS=1348 83.092 1.717 111.04 38.063 129.027 1.774 154.962 4.392 172.955 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426377 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00759-1089 Glycyl-L-leucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](NC(=O)CN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426377 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426377 SCANS=1349 86.143 51.111 132.036 89.444 143.03 100.0 171.014 6.91 188.982 38.889 END IONS BEGIN IONS TITLE=CCMSLIB00000426378 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00098-154 D-Xylose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1COC(O)[C@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426378 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426378 SCANS=1350 69.0 86.582 73.0 29.802 75.0 25.223 79.0 30.732 87.0 100.0 88.0 24.268 89.0 68.643 101.0 59.622 119.0 33.817 151.0 26.487 END IONS BEGIN IONS TITLE=CCMSLIB00000426379 PEPMASS=141.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01568-1656 trans-2-Octenoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C\C(O)=O INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426379 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426379 SCANS=1351 40.304 27.941 41.303 6.25 53.212 8.088 84.04 30.515 96.919 17.463 136.841 5.331 137.809 10.11 138.98 19.026 139.948 43.015 140.971 100.0 141.705 16.452 142.657 5.331 END IONS BEGIN IONS TITLE=CCMSLIB00000426380 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00576-806 Monoethyl malonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOC(=O)CC(O)=O INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426380 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426380 SCANS=1352 41.673 100.0 85.331 23.365 87.374 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426381 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00748-1066 L-3-Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426381 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426381 SCANS=1353 54.674 15.236 56.442 26.35 56.569 25.465 69.706 20.544 79.432 86.564 82.338 35.968 83.096 80.98 84.485 72.628 84.864 53.498 90.675 27.899 93.454 27.345 93.707 44.982 95.097 23.474 98.255 23.198 101.792 24.139 103.181 100.0 103.56 86.948 105.076 22.867 106.845 21.207 110.003 21.982 111.266 18.94 121.878 27.455 123.773 16.01 150.051 26.571 END IONS BEGIN IONS TITLE=CCMSLIB00000426383 PEPMASS=313.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00782-1114 Octadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) INCHIAUX=BNJOQKFENDDGSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426383 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426383 SCANS=1355 57.0 2.566 249.0 1.622 250.0 4.701 251.0 100.0 252.0 3.118 268.0 1.136 269.0 1.98 294.0 2.632 295.0 27.906 296.0 1.078 312.0 1.134 313.0 10.631 314.0 1.062 END IONS BEGIN IONS TITLE=CCMSLIB00000426384 PEPMASS=162.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02467-2110 A-Ketoglutaric acid oxime [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O\N=C(/CCC(O)=O)C(O)=O INCHI=InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+ INCHIAUX=RSXBEVMDACDZRB-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426384 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426384 SCANS=1356 143.46 31.909 143.57 40.583 161.44 84.591 161.55 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426385 PEPMASS=123.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02994-2181 Erythritol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426385 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426385 SCANS=1357 31.0 61.865 39.0 57.189 41.0 89.735 43.0 100.0 44.0 57.844 57.0 56.298 77.0 76.354 END IONS BEGIN IONS TITLE=CCMSLIB00000426386 PEPMASS=152.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01942-1900 Phenylpropanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](N)[C@@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 INCHIAUX=DLNKOYKMWOXYQA-VXNVDRBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426386 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426386 SCANS=1358 92.875 100.0 119.396 61.111 129.051 94.444 159.095 51.389 END IONS BEGIN IONS TITLE=CCMSLIB00000426387 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00434-636 Homoveratric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(CC(O)=O)C=C1OC INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426387 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426387 SCANS=1359 93.322 9.786 121.213 100.0 136.188 17.516 END IONS BEGIN IONS TITLE=CCMSLIB00000426388 PEPMASS=411.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00256-442 Squalene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C INCHI=InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+ INCHIAUX=YYGNTYWPHWGJRM-FLHYQJCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426388 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426388 SCANS=1360 54.106 11.765 58.77 11.765 59.874 11.176 66.133 15.294 96.202 11.176 113.507 14.706 123.817 68.824 133.759 11.765 139.651 56.471 143.701 11.176 145.911 11.176 168.864 11.176 173.652 12.941 173.775 12.941 176.475 73.529 181.876 11.176 190.96 14.706 214.898 13.529 216.862 45.294 222.387 12.941 226.07 11.765 238.101 11.765 250.992 13.529 263.392 11.176 276.161 11.176 283.65 12.941 293.105 13.529 323.433 11.176 328.345 13.529 347.378 11.176 382.254 61.176 383.113 11.176 386.306 11.176 392.815 12.941 396.008 14.706 411.236 100.0 457.661 42.941 467.979 11.176 473.506 18.824 477.927 12.353 483.086 12.941 487.631 38.235 END IONS BEGIN IONS TITLE=CCMSLIB00000426389 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02356-2077 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426389 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426389 SCANS=1361 73.48 94.77 103.03 67.222 209.62 68.558 227.77 69.726 252.45 85.708 294.19 92.585 298.87 78.641 307.25 67.235 309.42 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426390 PEPMASS=149.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00227-377 Mevalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CCO)CC(O)=O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426390 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426390 SCANS=1362 64.986 6.448 66.968 100.0 67.577 58.73 80.024 10.582 81.593 11.243 93.151 3.704 107.332 10.847 108.19 8.862 END IONS BEGIN IONS TITLE=CCMSLIB00000426391 PEPMASS=122.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04461-2390 Benzamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426391 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426391 SCANS=1363 44.095 27.436 51.064 95.033 76.925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426392 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00058-95 Cyclic AMP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426392 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426392 SCANS=1364 135.89 23.064 328.98 11.349 329.84 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426393 PEPMASS=74.0718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01522-1622 Methylguanidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC(N)=N INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426393 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426393 SCANS=1365 32.442 6.429 57.2 58.333 74.12 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426394 PEPMASS=56.9673 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01453-1585 Thiocyanate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[S-]C#N INCHI=InChI=1S/CHNS/c2-1-3/h3H/p-1 INCHIAUX=ZMZDMBWJUHKJPS-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426394 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426394 SCANS=1366 25.0 10.954 26.0 29.219 54.0 12.089 55.0 21.428 56.0 43.572 57.0 100.0 58.0 66.895 END IONS BEGIN IONS TITLE=CCMSLIB00000426395 PEPMASS=103.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00691-959 Malonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(O)=O INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426395 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426395 SCANS=1367 41.617 80.723 59.402 100.0 103.085 20.783 END IONS BEGIN IONS TITLE=CCMSLIB00000426396 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02359-2081 Phenylpropiolic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C#CC1=CC=CC=C1 INCHI=InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) INCHIAUX=XNERWVPQCYSMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426396 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426396 SCANS=1368 41.0 4.615 51.0 56.861 69.0 15.325 74.0 4.611 75.0 82.858 77.0 100.0 101.0 18.733 129.0 18.623 END IONS BEGIN IONS TITLE=CCMSLIB00000426397 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60291-260 Methylammonium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426397 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426397 SCANS=1369 31.0 8.159 32.0 100.0 33.0 11.568 END IONS BEGIN IONS TITLE=CCMSLIB00000426398 PEPMASS=149.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00227-376 Mevalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CCO)CC(O)=O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426398 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426398 SCANS=1370 66.984 29.595 67.624 6.926 84.449 20.0 104.429 4.561 105.451 12.027 107.956 32.703 108.706 17.027 120.468 7.838 121.779 15.27 131.824 6.993 148.91 100.0 149.706 30.135 END IONS BEGIN IONS TITLE=CCMSLIB00000426399 PEPMASS=162.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03447-2315 Tryptophanol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426399 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426399 SCANS=1371 65.0 18.933 77.0 65.047 89.0 34.65 90.0 61.587 91.0 69.88 103.0 17.004 115.0 100.0 116.0 14.986 117.0 65.221 127.0 15.97 128.0 16.691 130.0 87.394 142.0 16.296 143.0 34.928 END IONS BEGIN IONS TITLE=CCMSLIB00000426400 PEPMASS=263.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03332-2250 3-Methoxy-4-Hydroxyphenylglycol sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O INCHI=InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14) INCHIAUX=SBKADJXSGGTEPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426400 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426400 SCANS=1372 79.0 7.38 80.0 2.692 92.0 8.966 93.0 4.794 120.0 100.0 121.0 34.866 122.0 4.09 149.0 30.115 150.0 17.918 END IONS BEGIN IONS TITLE=CCMSLIB00000426401 PEPMASS=162.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04811-2400 2,4-Dichlorophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426401 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426401 SCANS=1373 62.0 6.007 63.0 11.887 77.0 4.468 104.0 39.678 105.0 54.123 106.0 22.798 163.0 100.0 164.0 51.041 END IONS BEGIN IONS TITLE=CCMSLIB00000426402 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00032-51 7-Dehydrocholesterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=UCTLRSWJYQTBFZ-DDPQNLDTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426402 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426402 SCANS=1374 219.024 1.072 226.848 0.967 231.026 1.023 239.187 0.939 255.15 1.338 259.015 0.967 273.284 1.226 275.057 1.03 325.107 1.03 339.424 1.317 349.111 1.352 353.063 2.326 357.016 1.023 367.28 17.713 368.202 2.663 385.31 100.0 386.427 14.238 END IONS BEGIN IONS TITLE=CCMSLIB00000426403 PEPMASS=1347.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02308-2052 Hydroxycobalamin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[Co++].O.OC[C@H]1O[C@@]([H])([C@H](O)[C@]1([H])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])[N-]\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=C1C=C(C)C(C)=C2 INCHI=InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=DQOCFCZRZOAIBN-WZHZPDAFSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426403 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426403 SCANS=1375 697.0 26.926 971.0 24.539 987.0 31.231 988.0 59.464 989.0 100.0 990.0 31.144 1006.0 36.161 1085.0 24.679 1123.0 27.533 1202.0 64.519 END IONS BEGIN IONS TITLE=CCMSLIB00000426404 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00258-450 Sucrose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426404 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426404 SCANS=1376 43.367 8.886 45.357 5.497 55.247 15.361 57.261 20.181 61.203 10.919 69.142 39.157 71.148 6.325 73.084 10.316 81.046 8.283 85.075 100.0 97.026 21.386 99.095 9.111 101.0 9.714 108.971 7.003 126.974 27.41 144.962 8.886 END IONS BEGIN IONS TITLE=CCMSLIB00000426405 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01538-1634 3-Pyridylacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CN=CC=C1 INCHI=InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) INCHIAUX=WGNUNYPERJMVRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426405 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426405 SCANS=1377 93.0 10.926 120.0 4.387 138.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426406 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00291-492 Vanillylmandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(=C1)[C@H](O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426406 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426406 SCANS=1378 137.927 78.808 153.139 2.815 197.078 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426407 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00765-1103 Mannitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426407 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426407 SCANS=1379 41.379 50.743 43.33 100.0 45.313 32.178 53.292 17.822 55.259 37.871 57.227 53.218 61.193 54.455 69.148 77.228 71.17 6.374 73.161 12.871 83.147 9.592 85.075 13.923 END IONS BEGIN IONS TITLE=CCMSLIB00000426408 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00735-1043 Hydroxyphenylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15) INCHIAUX=CPPDWYIPKSSNNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426408 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426408 SCANS=1380 54.0 5.309 76.0 61.458 77.0 33.742 78.0 17.005 79.0 6.875 106.0 100.0 107.0 47.64 END IONS BEGIN IONS TITLE=CCMSLIB00000426409 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00582-810 3,5-Diiodothyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426409 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426409 SCANS=1381 382.26 1.9263500649 382.5 0.877449683 479.46 0.9866888975 480.12 7.5622017407 480.54 2.3417258561 509.04 1.1325866534 525.48 30.6793523309 525.96 100.0 526.62 7.6357657834 END IONS BEGIN IONS TITLE=CCMSLIB00000426410 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00182-290 L-Lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426410 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426410 SCANS=1382 56.129 19.391 67.156 8.454 84.101 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426411 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01311-1513 D-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=JVTAAEKCZFNVCJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426411 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426411 SCANS=1383 35.0 4.122 43.0 36.329 45.0 29.256 89.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426412 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02712-2127 1,5-Anhydrosorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 INCHIAUX=MPCAJMNYNOGXPB-SLPGGIOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426412 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426412 SCANS=1384 41.0 8.476 43.0 4.166 45.0 4.292 55.0 3.682 57.0 23.451 69.0 100.0 73.0 4.308 87.0 5.19 101.0 8.89 END IONS BEGIN IONS TITLE=CCMSLIB00000426414 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00026-46 Ureidopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426414 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426414 SCANS=1386 43.258 15.152 44.351 26.136 55.226 66.667 61.183 16.288 70.162 20.833 72.176 100.0 73.23 83.333 89.946 25.568 98.035 6.534 115.149 10.748 132.944 35.606 END IONS BEGIN IONS TITLE=CCMSLIB00000426415 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00609-825 DL-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=C(O)C(O)=C1)C(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) INCHIAUX=WTDRDQBEARUVNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426415 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426415 SCANS=1387 134.891 12.106 138.928 21.26 151.951 100.0 162.906 6.152 180.904 70.866 197.912 46.26 END IONS BEGIN IONS TITLE=CCMSLIB00000426416 PEPMASS=106.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04437-2387 Diethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCNCCO INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426416 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426416 SCANS=1388 41.0 4.066 42.0 19.74 43.0 21.19 44.0 15.92 45.0 100.0 55.0 8.426 70.0 6.109 105.0 5.345 106.0 9.46 END IONS BEGIN IONS TITLE=CCMSLIB00000426417 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03070-2188 Shikimic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426417 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426417 SCANS=1389 85.0 5.023 87.0 5.507 88.0 3.513 111.0 7.728 115.0 8.327 129.0 100.0 130.0 10.945 132.0 6.39 142.0 10.415 143.0 10.346 157.0 62.045 175.0 56.588 176.0 7.285 END IONS BEGIN IONS TITLE=CCMSLIB00000426418 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00440-643 3-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=CC(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426418 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426418 SCANS=1390 41.625 48.485 65.403 100.0 67.398 7.955 77.381 3.717 79.353 9.375 107.004 59.091 107.628 4.877 151.263 4.356 END IONS BEGIN IONS TITLE=CCMSLIB00000426419 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00292-495 Xanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(NC=N2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426419 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426419 SCANS=1391 109.982 8.75 135.908 14.904 152.921 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426420 PEPMASS=246.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00378-593 2-Methylbutyroylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 INCHIAUX=IHCPDBBYTYJYIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426420 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426420 SCANS=1392 41.683 4.455 57.532 35.897 60.408 5.897 85.257 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426421 PEPMASS=75.0082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00115-166 Glycolic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)=O INCHI=InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INCHIAUX=AEMRFAOFKBGASW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426421 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426421 SCANS=1393 45.141 26.423 47.201 8.384 72.679 6.555 74.177 4.319 74.809 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426422 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00143-216 D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-PHYPRBDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426422 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426422 SCANS=1394 61.0 9.878 73.0 61.875 75.0 27.485 79.0 18.609 84.0 11.759 85.0 100.0 89.0 19.994 93.0 47.977 99.0 18.783 101.0 15.827 103.0 45.496 105.0 17.328 107.0 16.877 116.0 23.079 117.0 90.508 121.0 24.11 148.0 8.375 149.0 26.129 END IONS BEGIN IONS TITLE=CCMSLIB00000426423 PEPMASS=361.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02802-2136 Cortisone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426423 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426423 SCANS=1395 43.23 27.57 55.11 35.037 81.01 29.33 91.03 28.325 93.01 57.335 104.98 100.0 106.98 32.536 120.95 90.62 144.67 33.499 162.95 68.325 END IONS BEGIN IONS TITLE=CCMSLIB00000426424 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01847-1703 Caffeine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426424 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426424 SCANS=1396 42.359 7.235 42.611 7.495 69.031 13.161 69.534 9.538 83.373 8.546 83.625 5.604 109.417 8.884 110.046 18.538 110.549 13.773 137.475 55.968 138.23 100.0 138.608 67.044 194.478 14.99 194.981 26.561 195.61 17.699 END IONS BEGIN IONS TITLE=CCMSLIB00000426425 PEPMASS=170.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00479-695 3-Methylhistidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426425 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426425 SCANS=1397 96.116 39.271 97.319 7.085 109.046 49.393 125.887 30.364 152.926 3.087 169.933 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426426 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02040-1962 4-Methoxycinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426426 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426426 SCANS=1398 133.0 6.381 160.0 8.067 161.0 100.0 179.0 8.169 END IONS BEGIN IONS TITLE=CCMSLIB00000426428 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00239-405 Pyridoxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(CO)C(CO)=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426428 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426428 SCANS=1400 51.271 5.725 53.262 12.395 65.199 20.588 66.37 7.878 67.323 8.298 77.129 100.0 79.088 39.496 80.298 32.563 81.329 16.597 93.977 23.95 106.086 17.437 133.914 35.924 151.841 6.145 END IONS BEGIN IONS TITLE=CCMSLIB00000426429 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01874-1766 D-threo-Isocitric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@H](CC(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)/t2-,4+/m0/s1 INCHIAUX=ODBLHEXUDAPZAU-ZAFYKAAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426429 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426429 SCANS=1401 43.251 12.375 56.461 17.192 63.688 7.034 79.141 8.654 82.381 25.469 96.838 14.653 98.707 7.866 109.425 17.281 110.048 92.468 110.671 58.747 121.015 7.647 134.476 9.486 147.438 8.96 151.301 100.0 152.049 91.067 152.672 88.088 175.108 7.077 177.85 11.632 193.555 12.507 END IONS BEGIN IONS TITLE=CCMSLIB00000426430 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00820-1167 Propyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCO INCHI=InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 INCHIAUX=BDERNNFJNOPAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426430 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426430 SCANS=1402 33.0 17.649 42.0 14.994 43.0 16.669 60.0 100.0 61.0 41.71 END IONS BEGIN IONS TITLE=CCMSLIB00000426431 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01316-1517 6-Phosphogluconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426431 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426431 SCANS=1403 56.0 8.083 57.0 5.933 70.0 11.039 74.0 6.394 78.0 81.426 79.0 47.023 84.0 10.578 88.0 5.707 96.0 100.0 97.0 46.384 98.0 18.65 99.0 9.356 128.0 7.361 END IONS BEGIN IONS TITLE=CCMSLIB00000426432 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00050-83 Adenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426432 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426432 SCANS=1404 43.265 2.571 55.161 4.435 57.159 6.754 69.095 3.201 71.063 2.785 73.061 2.671 85.021 2.734 94.015 4.738 118.929 26.21 135.911 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426433 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00779-1109 Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426433 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426433 SCANS=1405 56.053 63.449 65.009 78.733 65.514 43.515 68.163 58.574 68.667 33.766 70.433 59.243 76.11 53.04 80.778 24.241 82.165 100.0 84.058 76.076 84.688 23.796 93.519 37.087 97.43 48.829 124.427 41.077 125.058 59.243 154.833 12.723 164.169 25.569 222.842 17.153 END IONS BEGIN IONS TITLE=CCMSLIB00000426434 PEPMASS=134.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04094-2359 Indoxyl [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H INCHIAUX=PCKPVGOLPKLUHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426434 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426434 SCANS=1406 77.0 100.0 79.0 90.081 89.0 13.041 105.0 68.254 106.0 27.427 116.0 11.793 133.0 8.785 134.0 11.614 END IONS BEGIN IONS TITLE=CCMSLIB00000426435 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02096-2001 3-Indolebutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426435 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426435 SCANS=1407 55.0 22.113 77.0 19.79 90.0 18.261 91.0 14.916 103.0 22.332 115.0 17.263 117.0 57.619 127.0 9.514 128.0 8.799 130.0 100.0 143.0 26.455 144.0 12.771 167.0 10.165 END IONS BEGIN IONS TITLE=CCMSLIB00000426436 PEPMASS=332.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00905-1291 Deoxyadenosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426436 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426436 SCANS=1408 23.0 27.887 43.0 18.787 81.0 100.0 136.0 24.324 163.0 27.928 END IONS BEGIN IONS TITLE=CCMSLIB00000426437 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00682-947 Indoxyl sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426437 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426437 SCANS=1409 77.336 35.938 80.313 100.0 104.224 4.52 132.049 4.353 END IONS BEGIN IONS TITLE=CCMSLIB00000426438 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00546-768 Epietiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-XRJZGPCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426438 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426438 SCANS=1410 66.8 22.705 67.905 17.534 69.5 19.15 79.441 16.133 79.564 20.658 81.282 33.8 82.755 18.234 91.101 26.851 92.451 70.753 92.696 29.654 93.556 39.079 94.66 30.138 95.642 24.374 99.692 16.941 105.215 37.41 106.443 56.908 106.565 44.627 107.547 17.426 109.143 29.977 117.612 14.732 120.435 16.186 121.171 23.619 130.623 27.068 132.832 43.657 133.691 27.659 134.673 88.365 135.778 19.473 137.742 16.348 142.406 14.355 142.651 22.435 142.774 22.435 143.511 18.88 145.352 32.668 146.457 30.838 146.825 51.523 147.561 22.649 157.749 15.863 158.854 36.655 159.713 60.14 160.818 32.668 161.555 20.658 162.659 12.362 171.252 24.644 172.357 21.142 173.216 24.482 173.83 22.488 175.671 59.441 186.965 18.18 199.241 100.0 199.732 24.212 211.762 12.578 214.463 34.07 215.077 65.206 215.814 16.186 252.768 12.578 254.241 24.697 255.346 23.134 255.591 24.212 291.075 42.743 END IONS BEGIN IONS TITLE=CCMSLIB00000426439 PEPMASS=190.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00679-944 Homocitrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=O)C(O)=O INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426439 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426439 SCANS=1411 41.393 8.778 42.447 5.469 56.116 100.0 65.196 3.676 67.187 24.632 69.154 5.744 82.122 13.419 84.128 98.529 100.055 5.009 127.077 4.228 END IONS BEGIN IONS TITLE=CCMSLIB00000426440 PEPMASS=168.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00232-389 Quinolinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN=C1C(O)=O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426440 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426440 SCANS=1412 66.206 8.479 78.105 100.0 80.095 10.659 94.047 22.287 105.977 12.597 121.967 6.347 123.982 5.523 END IONS BEGIN IONS TITLE=CCMSLIB00000426441 PEPMASS=138.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00306-524 Tyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426441 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426441 SCANS=1413 51.223 27.558 65.17 16.628 77.08 100.0 91.035 14.651 93.993 4.302 102.954 4.738 120.987 4.302 END IONS BEGIN IONS TITLE=CCMSLIB00000426442 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00194-314 Anserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426442 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426442 SCANS=1414 95.482 11.621 96.109 17.256 96.61 18.725 108.388 35.996 109.015 100.0 109.516 87.228 125.43 16.345 126.307 40.312 126.557 28.355 150.366 12.797 152.496 19.073 152.998 36.682 153.624 15.447 169.414 30.55 169.915 59.04 170.542 41.205 180.317 11.663 223.554 10.206 241.352 22.578 END IONS BEGIN IONS TITLE=CCMSLIB00000426443 PEPMASS=163.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01934-1880 L(-)-Nicotine pestanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426443 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426443 SCANS=1415 65.0 12.832 77.0 30.864 78.0 17.886 80.0 26.345 84.0 36.649 89.0 11.216 90.0 31.996 92.0 16.564 93.0 7.629 103.0 18.888 106.0 13.544 115.0 6.032 117.0 100.0 130.0 54.976 132.0 11.765 163.0 16.484 END IONS BEGIN IONS TITLE=CCMSLIB00000426444 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03543-2324 Butanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC=O INCHI=InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INCHIAUX=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426444 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426444 SCANS=1416 31.0 54.466 39.0 28.0 43.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426445 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00582-812 3,5-Diiodothyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426445 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426445 SCANS=1417 161.16 1.512884185 181.26 6.0825136877 184.2 1.5971618899 185.22 3.4815358728 197.22 3.1297406054 198.24 2.2255978346 199.26 11.9776628561 199.5 1.5140295974 209.22 5.15439379 210.24 3.9205803042 211.26 1.9790827796 225.24 4.0115617114 226.26 8.9237868279 226.5 2.0045029057 233.16 2.6375066164 237.24 5.6441653552 255.24 3.9127897811 288.12 4.8983650125 312.12 4.1031017127 325.2 14.8203241291 326.22 6.6923628091 336.18 3.1915947029 337.2 5.3261596525 340.14 6.4709222029 352.2 3.3854955033 353.16 68.2116744918 353.52 4.1076607853 358.98 1.7840405175 372.96 2.3938213381 382.14 35.328409294 382.62 1.6473720869 386.94 1.519403984 466.98 18.6176432932 479.46 8.0856291383 479.94 100.0 480.54 6.4006241566 525.96 1.5849987927 END IONS BEGIN IONS TITLE=CCMSLIB00000426448 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00254-441 Succinic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426448 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426448 SCANS=1420 45.23 8.575 55.117 9.058 71.225 8.575 72.958 100.0 113.233 6.914 114.841 15.942 115.754 25.121 116.902 94.203 END IONS BEGIN IONS TITLE=CCMSLIB00000426449 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04225-2375 2-Oxoarginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(=O)C(O)=O INCHI=InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) INCHIAUX=ARBHXJXXVVHMET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426449 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426449 SCANS=1421 41.38 20.614 41.78 33.383 42.73 25.853 51.25 33.626 52.09 20.307 65.42 22.627 66.35 21.396 77.15 100.0 78.07 92.458 78.51 27.019 91.04 23.956 91.6 46.388 104.15 25.553 105.4 38.79 105.76 24.498 131.47 26.512 131.76 30.418 END IONS BEGIN IONS TITLE=CCMSLIB00000426451 PEPMASS=99.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03315-2239 Cyclohexanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCCC1 INCHI=InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INCHIAUX=JHIVVAPYMSGYDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426451 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426451 SCANS=1423 55.06 8.693 78.94 4.181 80.94 100.0 98.88 7.589 END IONS BEGIN IONS TITLE=CCMSLIB00000426452 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01860-1737 Paraxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426452 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426452 SCANS=1424 42.379 100.0 42.628 78.909 54.467 12.19 55.464 23.618 55.588 25.17 67.178 35.72 67.552 30.022 69.421 81.537 69.546 74.584 96.339 10.539 96.588 10.869 124.131 22.599 124.505 10.77 END IONS BEGIN IONS TITLE=CCMSLIB00000426453 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00472-687 5-Hydroxy-L-tryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CNC2=C1C=C(O)C=C2)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426453 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426453 SCANS=1425 102.0 4.62 105.0 12.61 106.0 8.564 114.0 8.312 115.0 8.391 116.0 8.544 117.0 5.317 129.0 5.546 130.0 8.809 131.0 12.036 132.0 13.714 133.0 100.0 134.0 23.11 145.0 12.907 147.0 7.31 148.0 7.218 157.0 29.793 158.0 22.306 159.0 24.588 160.0 9.627 161.0 43.101 162.0 17.437 174.0 4.457 185.0 6.892 203.0 5.055 END IONS BEGIN IONS TITLE=CCMSLIB00000426454 PEPMASS=299.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00795-1132 Pristanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O INCHI=InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21) INCHIAUX=PAHGJZDQXIOYTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426454 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426454 SCANS=1426 57.105 35.709 69.377 12.251 80.914 60.556 81.896 40.401 83.123 9.644 95.274 50.479 97.115 9.644 102.883 30.842 104.479 25.456 104.724 13.118 109.757 36.403 111.72 100.0 141.301 43.529 151.735 19.895 156.399 13.466 157.504 29.453 159.345 45.96 161.064 36.925 167.447 35.188 173.83 30.669 178.249 19.201 182.546 7.038 214.832 20.416 236.193 33.797 252.768 10.338 265.536 32.927 269.465 21.286 272.903 9.296 281.375 30.842 281.744 40.922 299.425 24.065 299.793 31.539 END IONS BEGIN IONS TITLE=CCMSLIB00000426455 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00700-977 Hydroxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC(O)=O INCHI=InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) INCHIAUX=ALRHLSYJTWAHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426455 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426455 SCANS=1427 64.857 100.0 80.915 30.848 94.359 31.4 100.832 34.162 118.634 36.371 123.115 33.609 125.854 36.371 128.718 44.122 140.918 34.714 149.632 33.057 END IONS BEGIN IONS TITLE=CCMSLIB00000426456 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00220-359 Palmitic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426456 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426456 SCANS=1428 45.313 4.384 54.219 1.388 59.249 1.597 80.06 1.959 83.126 1.481 235.073 1.329 237.103 7.556 253.792 1.224 255.112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426457 PEPMASS=131.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60259-1579 Agmatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNC(N)=N INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426457 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426457 SCANS=1429 70.0 2.582 71.0 2.467 72.0 100.0 73.0 23.875 130.0 2.918 131.0 6.533 END IONS BEGIN IONS TITLE=CCMSLIB00000426458 PEPMASS=428.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00848-1198 Stearoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3 INCHIAUX=FNPHNLNTJNMAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426458 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426458 SCANS=1430 57.0 12.746 60.0 17.799 84.0 21.419 85.0 100.0 86.0 12.591 END IONS BEGIN IONS TITLE=CCMSLIB00000426459 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00687-952 L-Leucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](N)C(O)=O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426459 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426459 SCANS=1431 41.344 14.78 43.35 100.0 44.395 65.409 55.211 4.992 69.15 4.874 86.055 47.17 END IONS BEGIN IONS TITLE=CCMSLIB00000426460 PEPMASS=177.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01209-1466 Allantoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NC(NC(N)=O)C(O)=O INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426460 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426460 SCANS=1432 61.0 100.0 74.0 10.57 91.0 5.85 117.0 22.465 134.0 40.516 177.0 8.879 END IONS BEGIN IONS TITLE=CCMSLIB00000426461 PEPMASS=164.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01890-1797 Acetylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CS)C(O)=O INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426461 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426461 SCANS=1433 43.262 92.308 59.157 100.0 76.075 44.551 86.967 7.372 122.054 6.41 END IONS BEGIN IONS TITLE=CCMSLIB00000426462 PEPMASS=151.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02097-2002 4-Ethylbenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) INCHIAUX=ZQVKTHRQIXSMGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426462 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426462 SCANS=1434 76.0 32.689 77.0 14.556 78.0 100.0 79.0 44.755 102.0 11.66 103.0 3.711 104.0 14.155 105.0 6.571 132.0 5.319 END IONS BEGIN IONS TITLE=CCMSLIB00000426463 PEPMASS=345.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02928-2170 Maltitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426463 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426463 SCANS=1435 69.0 3.052 111.0 0.873 129.0 3.107 147.0 6.696 164.0 1.136 165.0 8.15 183.0 100.0 184.0 6.138 END IONS BEGIN IONS TITLE=CCMSLIB00000426464 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00187-297 L-Serine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CO)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426464 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426464 SCANS=1436 42.246 100.0 43.4 39.341 45.172 19.38 57.205 9.496 60.006 76.744 103.993 6.444 104.837 8.672 105.945 35.465 END IONS BEGIN IONS TITLE=CCMSLIB00000426465 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01847-1702 Caffeine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426465 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426465 SCANS=1437 60.224 25.246 107.152 16.475 108.662 31.281 110.675 13.74 123.257 5.29 153.833 44.156 154.714 5.693 168.555 5.933 176.86 9.152 193.974 15.831 194.729 100.0 195.61 19.291 END IONS BEGIN IONS TITLE=CCMSLIB00000426466 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00026-45 Ureidopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426466 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426466 SCANS=1438 72.199 57.727 73.308 16.364 90.11 100.0 115.048 71.818 132.983 27.955 END IONS BEGIN IONS TITLE=CCMSLIB00000426467 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00995-1385 16-Dehydroprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 INCHIAUX=VRRHHTISESGZFN-RKFFNLMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426467 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426467 SCANS=1439 79.091 4.355 81.098 7.969 83.065 4.59 93.081 5.703 95.095 6.719 97.062 92.5 105.049 3.77 107.055 6.797 109.046 100.0 119.031 5.234 121.007 5.156 123.013 7.813 131.016 3.535 133.007 4.004 135.005 7.813 136.84 2.363 143.0 2.52 144.991 5.234 146.998 4.414 148.997 3.496 156.976 3.008 159.006 6.328 160.982 3.457 163.004 4.902 170.984 2.969 173.014 5.391 174.958 3.594 177.004 5.078 205.013 2.773 253.048 3.301 END IONS BEGIN IONS TITLE=CCMSLIB00000426468 PEPMASS=133.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00665-909 Leucinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)C(O)=O INCHI=InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) INCHIAUX=LVRFTAZAXQPQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426468 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426468 SCANS=1440 69.318 100.0 69.569 76.802 83.227 12.249 87.363 67.685 87.739 22.905 114.932 11.861 133.228 14.384 END IONS BEGIN IONS TITLE=CCMSLIB00000426469 PEPMASS=345.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02928-2172 Maltitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426469 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426469 SCANS=1441 41.0 5.199 43.0 16.715 45.0 11.425 55.0 26.235 57.0 33.679 61.0 24.432 69.0 100.0 71.0 11.538 73.0 10.178 81.0 12.269 83.0 43.347 84.0 5.57 85.0 54.995 87.0 13.042 99.0 12.199 103.0 5.959 111.0 12.928 129.0 10.752 147.0 6.966 183.0 5.472 END IONS BEGIN IONS TITLE=CCMSLIB00000426470 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01149-1434 5-Aminolevulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC(=O)CCC(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426470 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426470 SCANS=1442 53.032 16.14 53.53 12.031 55.273 35.209 55.522 30.196 68.094 25.436 68.592 19.101 72.7 15.827 73.571 10.46 85.397 20.637 86.019 100.0 86.517 87.097 114.028 24.948 114.526 16.14 END IONS BEGIN IONS TITLE=CCMSLIB00000426471 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01879-1777 Aspirin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OC1=CC=CC=C1C(O)=O INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426471 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426471 SCANS=1443 85.0 100.0 116.0 14.145 117.0 84.538 135.0 2.885 149.0 27.171 163.0 11.198 181.0 3.468 END IONS BEGIN IONS TITLE=CCMSLIB00000426472 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00393-600 3-Hexenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\CC(O)=O INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426472 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426472 SCANS=1444 85.1 4.1232699663 99.1 100.0 104.1 28.3730761832 109.1 11.4074374357 127.1 76.5769752124 145.1 51.0286279596 END IONS BEGIN IONS TITLE=CCMSLIB00000426473 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00975-1373 Trehalose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426473 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426473 SCANS=1445 85.0 100.0 86.0 12.182 97.0 19.325 109.0 13.559 127.0 18.348 145.0 23.818 163.0 18.312 END IONS BEGIN IONS TITLE=CCMSLIB00000426474 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00881-1241 Xanthurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426474 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426474 SCANS=1446 132.025 1.74 159.994 25.098 178.0 3.039 187.972 30.98 205.971 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426476 PEPMASS=334.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB04122-2368 Selenocystine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C[Se][Se]CC(N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) INCHIAUX=JULROCUWKLNBSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426476 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426476 SCANS=1448 80.0 7.087 81.0 4.316 121.0 4.788 160.0 100.0 161.0 9.451 167.0 4.229 247.0 10.177 248.0 4.215 END IONS BEGIN IONS TITLE=CCMSLIB00000426477 PEPMASS=162.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02467-2112 A-Ketoglutaric acid oxime [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O\N=C(/CCC(O)=O)C(O)=O INCHI=InChI=1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+ INCHIAUX=RSXBEVMDACDZRB-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426477 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426477 SCANS=1449 76.91 74.09 77.51 78.993 79.94 100.0 91.31 77.358 162.13 70.821 END IONS BEGIN IONS TITLE=CCMSLIB00000426478 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01173-1449 5'-Methylthioadenosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426478 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426478 SCANS=1450 61.0 6.201 75.0 3.396 97.0 2.595 136.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426479 PEPMASS=117.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00689-956 Isocaproic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC(O)=O INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426479 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426479 SCANS=1451 65.29 20.65 69.14 20.488 70.19 30.407 71.23 48.13 71.84 80.813 72.55 27.805 74.01 28.293 75.45 23.415 76.16 89.473 76.52 20.488 80.4 29.106 80.47 29.106 81.15 100.0 82.12 24.878 82.88 21.463 91.33 43.595 98.45 20.977 99.05 21.951 114.08 33.984 115.31 41.138 115.72 36.914 116.72 20.325 END IONS BEGIN IONS TITLE=CCMSLIB00000426480 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00152-235 Gentisic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426480 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426480 SCANS=1452 41.32 1.744 53.229 8.243 81.03 3.102 107.948 100.0 109.344 3.872 152.814 8.243 END IONS BEGIN IONS TITLE=CCMSLIB00000426481 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00303-517 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426481 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426481 SCANS=1453 77.122 4.317 91.058 11.727 103.058 4.51 115.058 21.907 117.003 45.619 127.067 26.804 128.3 4.381 143.089 9.987 143.643 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426482 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02923-2163 Isomaltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 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-RTPHMHGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426482 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426482 SCANS=1454 85.0 15.925 145.0 17.658 163.0 79.697 343.0 100.0 344.0 24.543 END IONS BEGIN IONS TITLE=CCMSLIB00000426483 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00892-1255 Valeric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(O)=O INCHI=InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) INCHIAUX=NQPDZGIKBAWPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426483 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426483 SCANS=1455 40.0 66.007 41.0 100.0 42.0 87.304 43.0 96.963 44.0 70.449 45.0 61.477 END IONS BEGIN IONS TITLE=CCMSLIB00000426484 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00866-1220 N-Acetyl-L-tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426484 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426484 SCANS=1456 136.027 49.704 164.964 13.757 178.004 100.0 181.986 72.189 205.967 6.99 223.983 15.385 END IONS BEGIN IONS TITLE=CCMSLIB00000426485 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00744-1058 Malic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC(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) INCHIAUX=BJEPYKJPYRNKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426485 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426485 SCANS=1457 41.348 29.342 43.298 77.895 45.24 41.053 59.162 19.342 71.05 100.0 73.047 42.105 114.219 8.421 115.069 16.974 131.052 9.474 131.918 18.289 132.972 53.158 END IONS BEGIN IONS TITLE=CCMSLIB00000426487 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00695-967 Ketoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426487 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426487 SCANS=1459 61.14 23.408 69.63 100.0 71.86 18.829 90.1 15.13 107.31 17.019 124.45 19.674 END IONS BEGIN IONS TITLE=CCMSLIB00000426488 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03231-2215 Vaccenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCCCC(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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHIAUX=UWHZIFQPPBDJPM-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426488 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426488 SCANS=1460 82.0 3.562 137.0 5.654 204.0 6.458 205.0 3.156 241.0 3.307 282.0 100.0 283.0 72.29 284.0 4.744 END IONS BEGIN IONS TITLE=CCMSLIB00000426489 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00763-1096 5-Hydroxyindoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CNC2=CC=C(O)C=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426489 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426489 SCANS=1461 91.1 9.511 117.911 15.965 119.23 7.813 128.006 2.208 145.965 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426490 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00847-1194 Pelargonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCC(O)=O INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426490 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426490 SCANS=1462 41.0 30.92 43.0 100.0 54.0 26.838 56.0 24.591 END IONS BEGIN IONS TITLE=CCMSLIB00000426492 PEPMASS=271.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01936-1886 Doxylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426492 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426492 SCANS=1464 74.582 8.834 79.11 13.486 86.784 15.812 95.716 100.0 102.132 11.626 115.341 8.834 119.996 10.694 151.952 9.766 156.481 10.232 165.54 13.02 174.851 9.3 184.036 13.486 186.049 12.092 188.314 9.766 198.254 14.418 201.022 11.16 211.34 9.3 215.115 53.953 215.618 10.232 220.274 10.694 221.029 9.3 224.804 12.558 236.003 9.3 246.951 8.834 247.707 12.558 254.376 11.626 256.641 11.626 258.906 9.766 262.053 8.834 265.828 9.766 275.015 11.626 288.858 8.834 306.73 11.626 324.853 9.3 327.371 19.066 329.636 8.834 348.013 9.766 357.075 8.834 361.229 9.766 370.544 12.558 372.809 8.834 381.872 11.16 384.39 10.694 384.516 12.092 388.922 9.766 389.048 9.766 393.453 13.952 397.985 9.766 406.923 11.16 411.454 8.834 411.58 8.834 424.421 9.766 426.309 9.3 429.96 9.3 434.114 8.834 439.024 13.952 441.164 11.16 448.592 8.834 452.746 8.834 452.872 8.834 456.145 9.3 457.152 9.3 END IONS BEGIN IONS TITLE=CCMSLIB00000426493 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03375-2275 D-Limonene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 INCHIAUX=XMGQYMWWDOXHJM-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426493 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426493 SCANS=1465 40.0 50.798 41.0 75.163 42.0 64.497 43.0 45.95 54.0 53.959 66.0 58.115 67.0 64.438 68.0 56.097 76.0 71.362 77.0 47.906 78.0 57.602 79.0 62.27 80.0 100.0 81.0 47.096 93.0 60.344 94.0 76.091 END IONS BEGIN IONS TITLE=CCMSLIB00000426494 PEPMASS=159.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00711-995 Hydroxyoctanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(O)C(O)=O INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426494 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426494 SCANS=1466 35.757 2.385 43.624 2.714 45.525 100.0 55.49 13.925 74.051 8.772 111.353 3.262 113.248 10.307 157.955 2.248 159.25 7.346 END IONS BEGIN IONS TITLE=CCMSLIB00000426495 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01878-1775 Thymol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=C(O)C=C(C)C=C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 INCHIAUX=MGSRCZKZVOBKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426495 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426495 SCANS=1467 69.131 100.0 69.505 80.929 80.863 20.808 82.36 23.438 87.353 10.343 89.474 23.053 90.099 41.588 90.723 36.01 98.461 18.771 98.586 33.671 107.822 13.111 109.07 18.316 110.443 29.525 110.693 32.334 113.439 15.053 114.437 15.878 123.674 13.235 151.259 10.894 END IONS BEGIN IONS TITLE=CCMSLIB00000426496 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05806-2452 Gamma-terpinene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C1=CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 INCHIAUX=YKFLAYDHMOASIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426496 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426496 SCANS=1468 41.27 62.435 54.84 32.137 66.9 100.0 78.77 39.623 80.76 78.474 END IONS BEGIN IONS TITLE=CCMSLIB00000426497 PEPMASS=103.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02322-2057 Cadaverine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCCN INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426497 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426497 SCANS=1469 31.0 5.208 39.0 39.472 41.0 100.0 43.0 7.081 44.0 8.921 69.0 4.931 85.0 5.911 86.0 13.794 103.0 5.131 END IONS BEGIN IONS TITLE=CCMSLIB00000426498 PEPMASS=101.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00005-8 2-Ketobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)C(O)=O INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426498 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426498 SCANS=1470 55.592 7.35 57.462 51.62 98.883 4.225 101.097 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426499 PEPMASS=115.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04814-2407 4-Heptanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(=O)CCC INCHI=InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 INCHIAUX=HCFAJYNVAYBARA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426499 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426499 SCANS=1471 29.32 35.069 31.26 40.481 41.21 24.42 43.21 20.645 55.11 100.0 55.58 15.39 END IONS BEGIN IONS TITLE=CCMSLIB00000426500 PEPMASS=61.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00042-71 Acetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)=O INCHI=InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INCHIAUX=QTBSBXVTEAMEQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426500 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426500 SCANS=1472 34.694 15.097 43.412 39.338 44.284 100.0 44.658 55.854 46.153 16.032 58.359 31.151 59.978 18.497 60.974 46.435 61.597 30.381 66.205 16.032 67.326 14.943 68.447 17.419 END IONS BEGIN IONS TITLE=CCMSLIB00000426501 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00695-968 Ketoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426501 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426501 SCANS=1473 65.73 31.873 66.63 36.208 69.42 28.198 69.74 87.495 71.73 25.749 74.03 23.197 83.83 23.895 98.44 37.861 98.54 100.0 124.53 31.654 END IONS BEGIN IONS TITLE=CCMSLIB00000426502 PEPMASS=271.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01936-1884 Doxylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCOC(C)(C1=CC=CC=C1)C1=NC=CC=C1 INCHI=InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 INCHIAUX=HCFDWZZGGLSKEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426502 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426502 SCANS=1474 68.418 10.264 68.543 9.374 72.066 8.926 102.635 8.926 107.164 10.264 116.347 14.73 120.751 9.821 124.399 9.821 125.405 8.926 129.935 85.714 132.954 11.606 139.119 11.159 157.236 9.374 168.937 10.712 184.916 100.0 189.068 9.821 198.128 10.264 202.029 9.374 221.029 9.374 225.433 11.606 229.963 11.606 234.493 8.926 239.779 8.926 248.587 9.821 257.27 9.821 257.522 8.926 261.549 15.624 266.457 11.606 267.59 10.264 273.253 15.624 288.229 13.839 289.11 12.054 292.76 11.159 293.767 9.821 293.892 9.821 302.954 9.821 307.485 12.054 312.393 11.159 321.329 9.374 321.707 10.712 334.923 28.125 336.811 8.926 348.264 9.374 357.579 8.926 366.642 11.606 375.83 10.712 385.145 8.926 389.048 78.569 394.209 10.264 398.74 8.926 407.426 10.264 407.552 9.821 412.713 14.73 416.616 10.264 426.561 9.821 430.337 9.821 430.589 9.821 433.988 10.264 439.527 9.374 443.934 9.821 448.717 10.264 453.124 13.839 END IONS BEGIN IONS TITLE=CCMSLIB00000426503 PEPMASS=81.9725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01033-1393 Hydrogen sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OS([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426503 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426503 SCANS=1475 40.0 9.009 41.0 26.09 42.0 18.232 52.0 8.407 53.0 7.434 54.0 8.667 55.0 11.436 66.0 8.344 81.0 100.0 82.0 56.926 83.0 8.157 END IONS BEGIN IONS TITLE=CCMSLIB00000426504 PEPMASS=400.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00222-364 L-Palmitoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 INCHIAUX=XOMRRQXKHMYMOC-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426504 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426504 SCANS=1476 60.421 2.284 85.214 12.413 239.155 1.3 341.23 4.327 400.3 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426505 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00650-887 D-Alpha-aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=QWCKQJZIFLGMSD-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426505 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426505 SCANS=1477 41.3 50.794 43.159 100.0 44.408 18.783 45.243 38.624 57.993 86.243 103.995 19.974 END IONS BEGIN IONS TITLE=CCMSLIB00000426506 PEPMASS=61.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00042-69 Acetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)=O INCHI=InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INCHIAUX=QTBSBXVTEAMEQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426506 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426506 SCANS=1478 43.163 21.947 44.409 34.026 44.782 17.807 60.227 15.838 61.348 100.0 61.597 40.858 END IONS BEGIN IONS TITLE=CCMSLIB00000426507 PEPMASS=62.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00149-226 Ethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCO INCHI=InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 INCHIAUX=HZAXFHJVJLSVMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426507 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426507 SCANS=1479 27.0 17.157 29.0 11.578 43.0 11.886 44.0 20.419 45.0 12.084 60.0 12.532 61.0 13.142 62.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426508 PEPMASS=132.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11634-2494 Norspermidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCNCCCN INCHI=InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 INCHIAUX=OTBHHUPVCYLGQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426508 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426508 SCANS=1480 58.11 61.98 97.96 40.41 114.93 21.636 131.75 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426509 PEPMASS=118.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00738-1048 Indole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=CC2=C1C=CC=C2 INCHI=InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H INCHIAUX=SIKJAQJRHWYJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426509 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426509 SCANS=1481 65.159 14.837 91.018 100.0 117.299 13.415 118.189 7.622 END IONS BEGIN IONS TITLE=CCMSLIB00000426510 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00163-257 D-Maltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 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-DKBJLJRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426510 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426510 SCANS=1482 81.77 23.708 144.38 21.104 162.09 34.448 162.73 20.341 250.45 24.588 251.73 33.554 253.2 23.881 260.7 22.239 268.81 25.991 282.06 24.357 282.75 37.515 310.02 29.774 311.32 26.657 311.97 32.199 312.95 39.907 313.52 22.875 323.84 26.703 338.93 22.703 342.48 100.0 342.59 99.271 END IONS BEGIN IONS TITLE=CCMSLIB00000426511 PEPMASS=259.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00884-1248 Ribothymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426511 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426511 SCANS=1483 55.233 3.928 57.216 5.464 69.16 3.108 73.118 5.191 84.149 3.245 85.133 3.825 97.046 2.357 109.928 9.426 126.995 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426512 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01538-1635 3-Pyridylacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CN=CC=C1 INCHI=InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) INCHIAUX=WGNUNYPERJMVRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426512 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426512 SCANS=1484 65.0 3.249 66.0 4.304 67.0 3.955 93.0 100.0 120.0 7.013 138.0 5.825 END IONS BEGIN IONS TITLE=CCMSLIB00000426514 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00252-433 Sphingosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCC\C=C\C(O)C(N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+ INCHIAUX=WWUZIQQURGPMPG-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426514 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426514 SCANS=1486 210.0 2.293 211.0 1.208 252.0 1.288 281.0 29.241 282.0 100.0 299.0 11.881 300.0 9.14 END IONS BEGIN IONS TITLE=CCMSLIB00000426515 PEPMASS=124.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02243-2043 Picolinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=N1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426515 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426515 SCANS=1487 77.96 72.156 105.87 100.0 123.85 67.919 END IONS BEGIN IONS TITLE=CCMSLIB00000426516 PEPMASS=93.0552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00131-202 Glycerol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)CO INCHI=InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 INCHIAUX=PEDCQBHIVMGVHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426516 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426516 SCANS=1488 51.165 89.448 51.663 93.964 53.032 100.0 66.476 26.092 97.969 27.598 99.836 28.351 104.442 25.702 106.683 40.422 END IONS BEGIN IONS TITLE=CCMSLIB00000426518 PEPMASS=166.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02005-1943 Methionine sulfoxide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CS(=O)CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426518 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426518 SCANS=1490 61.0 2.868 63.0 5.89 65.0 3.993 68.0 2.989 74.0 100.0 75.0 19.085 84.0 5.366 85.0 3.212 86.0 2.97 102.0 5.382 166.0 2.545 END IONS BEGIN IONS TITLE=CCMSLIB00000426519 PEPMASS=271.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00145-219 Estrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426519 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426519 SCANS=1491 55.0 26.079 57.0 31.839 67.0 34.502 69.0 91.407 81.0 100.0 83.0 28.431 93.0 57.059 95.0 70.839 105.0 47.209 107.0 62.971 109.0 60.224 119.0 55.032 121.0 47.762 131.0 51.112 133.0 41.453 135.0 40.433 144.0 26.683 145.0 74.826 147.0 63.691 149.0 28.4 159.0 93.157 161.0 33.722 173.0 46.217 187.0 57.411 201.0 41.362 215.0 44.77 271.0 30.688 END IONS BEGIN IONS TITLE=CCMSLIB00000426520 PEPMASS=143.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00469-684 5-Hydroxymethyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426520 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426520 SCANS=1492 54.265 54.93 55.295 47.183 70.098 14.437 82.067 100.0 124.962 9.331 END IONS BEGIN IONS TITLE=CCMSLIB00000426521 PEPMASS=287.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03546-2325 Salicin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426521 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426521 SCANS=1493 106.47 31.977 106.82 100.0 286.98 42.299 END IONS BEGIN IONS TITLE=CCMSLIB00000426522 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00191-305 L-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426522 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426522 SCANS=1494 43.264 30.288 46.237 27.404 56.124 7.252 70.071 40.705 74.02 100.0 87.983 15.224 133.923 3.446 END IONS BEGIN IONS TITLE=CCMSLIB00000426523 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01262-1495 Maltotriose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426523 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426523 SCANS=1495 73.0 3.04 84.0 15.147 85.0 76.808 86.0 3.653 91.0 12.637 97.0 8.937 109.0 4.165 126.0 5.115 127.0 23.916 128.0 7.526 144.0 4.691 145.0 81.243 146.0 11.587 162.0 6.573 163.0 100.0 164.0 17.298 325.0 3.912 END IONS BEGIN IONS TITLE=CCMSLIB00000426524 PEPMASS=203.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01256-1488 Spermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCNCCCCNCCCN 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426524 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426524 SCANS=1496 58.119 7.328 72.076 5.401 83.417 7.076 84.414 21.619 84.539 16.99 111.458 54.613 112.081 100.0 112.579 67.156 128.407 9.368 128.906 24.757 129.529 11.765 END IONS BEGIN IONS TITLE=CCMSLIB00000426525 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00448-653 Adipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426525 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426525 SCANS=1497 83.108 62.676 101.068 49.648 126.999 22.535 144.972 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426526 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00262-455 Thymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426526 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426526 SCANS=1498 84.076 4.938 109.772 15.25 126.961 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426527 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00956-1354 Tartaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]([C@@H](O)C(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426527 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426527 SCANS=1499 43.629 8.416 59.468 11.262 73.346 22.03 75.302 3.496 87.29 60.644 103.216 15.285 131.141 4.332 149.104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426528 PEPMASS=177.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01046-1398 Cotinine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(CCC1=O)C1=CN=CC=C1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 INCHIAUX=UIKROCXWUNQSPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426528 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426528 SCANS=1500 41.0 2.883 70.0 9.109 80.0 100.0 98.0 41.099 118.0 3.69 120.0 2.574 146.0 3.524 177.0 7.592 END IONS BEGIN IONS TITLE=CCMSLIB00000426529 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00453-663 Delta-Hexanolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1CCCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=RZTOWFMDBDPERY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426529 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426529 SCANS=1501 55.125 40.081 55.622 32.599 68.406 12.715 69.399 100.0 69.523 98.254 73.495 13.585 END IONS BEGIN IONS TITLE=CCMSLIB00000426530 PEPMASS=253.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00071-115 Deoxyinosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426530 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426530 SCANS=1502 43.626 2.834 71.385 3.261 73.35 5.28 99.248 3.882 117.192 5.202 137.112 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426531 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00014-23 Deoxycytidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426531 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426531 SCANS=1503 69.157 2.794 71.172 3.088 73.131 5.037 94.967 4.779 99.066 3.382 112.019 100.0 117.008 3.971 END IONS BEGIN IONS TITLE=CCMSLIB00000426532 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00286-485 Uridine diphosphate glucose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426532 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426532 SCANS=1504 64.424 79.5 72.518 82.913 84.407 86.325 144.236 86.325 158.403 72.651 178.517 100.0 187.246 82.913 236.966 89.762 254.932 72.651 266.952 86.325 313.643 72.651 327.057 72.651 414.252 76.064 418.682 93.174 449.311 72.651 460.956 79.5 472.6 82.913 538.421 89.762 549.434 89.762 561.08 72.651 573.866 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426533 PEPMASS=111.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00617-833 2-Furoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CO1 INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426533 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426533 SCANS=1505 41.243 70.085 49.163 96.581 65.106 21.581 67.011 100.0 109.829 6.517 110.992 14.316 END IONS BEGIN IONS TITLE=CCMSLIB00000426534 PEPMASS=159.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00711-993 Hydroxyoctanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(O)C(O)=O INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426534 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426534 SCANS=1506 45.595 6.291 113.279 42.763 159.203 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426535 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00881-1242 Xanthurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426535 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426535 SCANS=1507 77.139 3.298 104.137 3.106 132.01 73.006 159.963 100.0 178.016 3.144 END IONS BEGIN IONS TITLE=CCMSLIB00000426536 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03070-2189 Shikimic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426536 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426536 SCANS=1508 68.0 10.579 70.0 5.306 73.0 9.115 74.0 12.695 82.0 9.701 83.0 10.449 84.0 6.38 85.0 5.436 88.0 62.758 97.0 13.639 98.0 11.784 100.0 5.436 102.0 6.12 111.0 9.277 128.0 5.762 129.0 100.0 175.0 10.189 END IONS BEGIN IONS TITLE=CCMSLIB00000426537 PEPMASS=122.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00574-800 L-Cysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CS)C(O)=O INCHI=InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 INCHIAUX=XUJNEKJLAYXESH-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426537 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426537 SCANS=1509 59.155 10.764 76.081 100.0 87.035 35.648 104.977 44.676 121.936 62.037 END IONS BEGIN IONS TITLE=CCMSLIB00000426538 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06483-2488 D-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426538 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426538 SCANS=1510 69.96 23.2508270477 74.04 84.9480263395 88.02 100.0 115.98 18.9516461044 134.1 29.1174320141 END IONS BEGIN IONS TITLE=CCMSLIB00000426539 PEPMASS=768.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01423-1573 Coenzyme A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS INCHI=InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 INCHIAUX=RGJOEKWQDUBAIZ-DRCCLKDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426539 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426539 SCANS=1511 88.0 7.315 99.0 3.54 114.0 2.537 130.0 1.669 132.0 3.51 135.0 1.591 136.0 26.411 141.0 1.033 142.0 2.537 159.0 13.057 175.0 2.264 184.0 4.511 243.0 6.7 261.0 100.0 262.0 10.26 330.0 1.476 428.0 4.621 END IONS BEGIN IONS TITLE=CCMSLIB00000426540 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03366-2273 Propanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC=O INCHI=InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INCHIAUX=NBBJYMSMWIIQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426540 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426540 SCANS=1512 15.0 64.878 28.0 39.519 29.0 58.402 30.0 46.549 31.0 65.432 41.0 44.336 42.0 78.356 43.0 66.798 56.0 39.65 57.0 67.103 58.0 100.0 59.0 90.859 END IONS BEGIN IONS TITLE=CCMSLIB00000426541 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03843-2347 Gamma-Caprolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC1CCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=JBFHTYHTHYHCDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426541 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426541 SCANS=1513 29.44 47.244 29.5 24.44 41.2 60.463 42.35 100.0 43.35 98.259 43.57 32.53 54.33 30.041 55.13 98.555 55.54 52.846 56.83 46.809 57.61 22.136 71.17 32.479 71.52 36.767 72.89 36.615 114.24 20.508 END IONS BEGIN IONS TITLE=CCMSLIB00000426542 PEPMASS=293.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00493-714 5a-Androstane-3b,17b-diol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=CBMYJHIOYJEBSB-YSZCXEEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426542 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426542 SCANS=1514 56.245 11.502 74.655 100.0 98.465 79.554 114.421 28.432 148.421 39.616 149.034 44.09 165.974 12.778 171.129 14.055 228.581 54.311 303.109 14.055 345.719 11.18 END IONS BEGIN IONS TITLE=CCMSLIB00000426543 PEPMASS=87.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06478-2486 Iso-Valeraldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC=O INCHI=InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 INCHIAUX=YGHRJJRRZDOVPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426543 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426543 SCANS=1515 45.17 12.889 85.02 32.067 86.27 48.122 87.06 100.0 87.5 32.681 END IONS BEGIN IONS TITLE=CCMSLIB00000426545 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01262-1496 Maltotriose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426545 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426545 SCANS=1517 61.0 6.136 69.0 6.243 73.0 3.474 81.0 4.331 84.0 3.563 85.0 100.0 86.0 4.763 87.0 3.07 91.0 10.073 97.0 16.334 99.0 4.574 109.0 6.267 115.0 3.412 127.0 23.907 145.0 19.025 146.0 3.337 163.0 10.827 END IONS BEGIN IONS TITLE=CCMSLIB00000426546 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01341-1522 ADP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426546 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426546 SCANS=1518 135.0 44.108 136.0 21.92 347.0 6.806 348.0 6.61 349.0 3.536 350.0 2.581 427.0 100.0 428.0 65.326 END IONS BEGIN IONS TITLE=CCMSLIB00000426547 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00229-382 Nicotinamide ribotide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426547 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426547 SCANS=1519 96.432 6.447 97.434 24.561 97.685 19.962 122.493 69.54 122.618 100.0 123.62 56.192 139.659 6.826 207.326 7.204 234.897 10.11 251.064 13.924 252.318 8.733 252.819 14.756 254.072 13.016 262.846 12.289 293.93 6.962 295.308 5.056 317.119 6.402 334.668 19.432 335.671 8.823 END IONS BEGIN IONS TITLE=CCMSLIB00000426548 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01868-1754 5-Methoxysalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(C(O)=O)=C(O)C=C1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426548 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426548 SCANS=1520 54.98 16.586 65.631 26.628 70.643 14.543 71.771 15.062 83.424 23.858 84.427 27.113 86.181 22.957 94.326 28.045 95.204 71.328 95.83 18.525 96.707 15.859 104.853 14.265 109.489 19.009 109.99 13.954 111.494 29.328 111.745 23.061 122.271 18.836 122.898 72.127 123.525 53.602 150.469 70.672 151.095 100.0 151.597 65.479 END IONS BEGIN IONS TITLE=CCMSLIB00000426549 PEPMASS=405.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00295-502 Uridine 5'-diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426549 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426549 SCANS=1521 96.33 17.673 96.83 100.0 97.5 35.938 END IONS BEGIN IONS TITLE=CCMSLIB00000426550 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00099-158 L-Cystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426550 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426550 SCANS=1522 56.253 5.362 88.082 100.0 133.95 26.183 END IONS BEGIN IONS TITLE=CCMSLIB00000426551 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01547-1648 Corticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426551 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426551 SCANS=1523 55.247 28.488 67.183 27.907 69.15 22.868 77.128 14.729 79.118 58.915 81.109 51.163 83.084 35.271 91.093 74.419 93.084 65.116 95.083 49.612 97.081 72.868 105.067 80.62 107.042 51.163 109.025 44.767 117.012 23.837 119.05 48.837 121.009 100.0 122.977 46.124 129.34 15.116 130.948 38.76 132.993 32.171 134.969 20.736 142.479 18.411 143.245 23.837 145.001 41.279 146.789 22.481 154.652 12.112 156.479 20.155 157.314 16.085 158.883 22.868 160.789 11.095 162.998 20.736 168.971 17.829 171.041 17.054 END IONS BEGIN IONS TITLE=CCMSLIB00000426552 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02199-2027 Desaminotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426552 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426552 SCANS=1524 65.0 22.461 73.0 72.201 75.0 16.778 77.0 100.0 79.0 9.209 85.0 21.36 87.0 18.349 88.0 10.849 89.0 38.404 90.0 28.43 91.0 23.186 98.0 9.792 101.0 8.409 103.0 12.122 104.0 10.189 105.0 15.289 107.0 13.173 END IONS BEGIN IONS TITLE=CCMSLIB00000426553 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB31629-330 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426553 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426553 SCANS=1525 51.0 22.122 77.0 100.0 78.0 19.667 79.0 13.187 END IONS BEGIN IONS TITLE=CCMSLIB00000426554 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00347-558 16b-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZMSHIADSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426554 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426554 SCANS=1526 107.208 15.402 121.153 2.539 133.165 6.083 145.108 1.563 147.16 3.376 151.154 3.655 157.06 3.767 159.089 6.501 171.059 1.563 196.976 1.814 213.025 2.679 215.046 2.874 253.107 28.348 253.677 1.842 256.964 5.469 271.121 14.397 289.169 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426556 PEPMASS=185.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01565-1653 Phosphorylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP(O)(O)=O INCHI=InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 INCHIAUX=YHHSONZFOIEMCP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426556 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426556 SCANS=1528 61.0 14.48 71.0 23.969 72.0 85.227 81.0 51.928 85.0 29.886 87.0 36.098 88.0 8.717 89.0 72.811 98.0 9.773 99.0 100.0 119.0 14.912 125.0 9.846 126.0 6.526 175.0 11.225 END IONS BEGIN IONS TITLE=CCMSLIB00000426557 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00092-142 Dimethylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CC(O)=O INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426557 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426557 SCANS=1529 57.447 8.793 58.201 100.0 58.578 86.521 104.447 6.407 END IONS BEGIN IONS TITLE=CCMSLIB00000426558 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00252-435 Sphingosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCC\C=C\C(O)C(N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+ INCHIAUX=WWUZIQQURGPMPG-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426558 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426558 SCANS=1530 54.0 79.676 55.0 100.0 56.0 62.32 57.0 40.664 58.0 9.05 59.0 7.924 66.0 68.172 67.0 23.948 68.0 63.398 69.0 25.141 70.0 12.922 71.0 10.662 78.0 28.888 79.0 15.876 80.0 35.162 81.0 39.076 82.0 29.263 83.0 18.565 90.0 6.274 91.0 6.499 92.0 13.449 93.0 10.242 94.0 16.549 95.0 14.258 96.0 8.196 END IONS BEGIN IONS TITLE=CCMSLIB00000426559 PEPMASS=111.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00957-1359 Pyrocatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=CC=C1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426559 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426559 SCANS=1531 53.207 7.0 55.213 6.6 62.919 11.5 64.114 47.6 65.152 100.0 65.753 5.5 92.01 8.3 93.072 16.0 108.407 4.7 109.437 5.4 110.195 13.8 111.101 22.5 END IONS BEGIN IONS TITLE=CCMSLIB00000426560 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00953-1347 Suberylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426560 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426560 SCANS=1532 55.0 100.0 56.0 9.009 69.0 40.696 77.0 7.277 83.0 25.98 END IONS BEGIN IONS TITLE=CCMSLIB00000426561 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00077-128 Dehydroepiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-INNQQZFDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426561 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426561 SCANS=1533 43.326 11.688 55.238 22.25 67.166 38.25 69.149 9.688 77.127 13.313 79.11 50.75 81.109 69.0 91.086 100.0 93.069 41.75 95.122 17.0 97.042 8.813 105.052 76.0 107.02 14.625 115.108 11.438 116.982 36.5 119.012 22.5 127.732 14.188 129.107 40.5 130.403 10.313 131.027 32.5 132.995 22.75 140.873 15.25 141.638 20.0 142.614 35.5 144.94 33.25 146.846 9.063 154.911 24.75 155.606 8.688 156.965 30.5 158.963 14.313 166.725 9.5 167.529 9.875 168.973 21.0 170.605 10.625 181.685 8.813 182.646 14.188 END IONS BEGIN IONS TITLE=CCMSLIB00000426562 PEPMASS=143.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00392-598 2-Octenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C(O)=O INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6- INCHIAUX=CWMPPVPFLSZGCY-SREVYHEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426562 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426562 SCANS=1534 54.0 97.72 72.0 100.0 73.0 9.419 END IONS BEGIN IONS TITLE=CCMSLIB00000426564 PEPMASS=103.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00691-960 Malonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(O)=O INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426564 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426564 SCANS=1536 41.594 100.0 59.277 57.051 59.885 5.97 102.032 7.332 103.163 24.679 END IONS BEGIN IONS TITLE=CCMSLIB00000426565 PEPMASS=307.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02925-2166 8,11,14-Eicosatrienoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426565 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426565 SCANS=1537 71.0 1.657 82.0 2.419 94.0 1.517 109.0 1.57 132.0 1.773 134.0 1.835 150.0 1.509 162.0 3.395 163.0 1.858 164.0 2.218 165.0 2.939 172.0 1.599 206.0 1.52 208.0 1.54 214.0 1.519 222.0 2.309 228.0 1.675 247.0 2.069 271.0 2.164 274.0 4.734 275.0 2.158 288.0 7.482 289.0 7.916 306.0 100.0 307.0 81.824 325.0 1.737 END IONS BEGIN IONS TITLE=CCMSLIB00000426566 PEPMASS=269.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00195-318 Inosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426566 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426566 SCANS=1538 55.248 5.922 57.246 5.841 69.182 2.866 82.149 6.277 94.078 11.9 110.02 24.672 119.022 19.869 136.971 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426567 PEPMASS=160.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00991-1382 DL-2-Aminooctanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(N)C(O)=O INCHI=InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) INCHIAUX=AKVBCGQVQXPRLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426567 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426567 SCANS=1539 41.381 3.998 43.379 36.025 44.488 3.494 55.261 100.0 69.189 12.267 97.148 5.318 114.059 42.857 END IONS BEGIN IONS TITLE=CCMSLIB00000426568 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01101-1422 p-Anisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426568 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426568 SCANS=1540 76.92 100.0 93.9 32.817 134.81 11.149 END IONS BEGIN IONS TITLE=CCMSLIB00000426569 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01856-1724 Protocatechuic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426569 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426569 SCANS=1541 55.428 10.12 64.464 15.642 64.966 100.0 65.593 95.683 72.997 12.621 81.405 15.711 81.531 17.801 86.048 27.274 86.55 17.978 92.449 33.219 93.327 86.094 93.578 61.805 109.265 11.932 109.516 10.455 111.148 12.837 114.16 14.564 114.536 12.125 137.253 19.359 137.504 16.365 END IONS BEGIN IONS TITLE=CCMSLIB00000426570 PEPMASS=167.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04586-2398 Perillic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)C1CCC(=CC1)C(O)=O INCHI=InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) INCHIAUX=CDSMSBUVCWHORP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426570 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426570 SCANS=1542 65.0 20.399 67.0 63.481 69.0 9.005 77.0 41.245 79.0 100.0 81.0 49.275 83.0 16.005 91.0 30.081 93.0 68.188 95.0 17.38 97.0 8.29 105.0 17.512 107.0 11.982 111.0 8.311 121.0 15.276 END IONS BEGIN IONS TITLE=CCMSLIB00000426571 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00706-989 L-Aspartyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=YZQCXOFQZKCETR-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426571 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426571 SCANS=1543 43.326 11.607 70.156 38.776 77.135 4.528 79.157 7.143 88.08 18.112 91.101 39.796 93.139 6.696 103.061 43.878 107.035 4.273 120.026 100.0 129.965 7.589 END IONS BEGIN IONS TITLE=CCMSLIB00000426572 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00172-273 L-Isoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@H](C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426572 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426572 SCANS=1544 41.305 100.0 44.161 64.873 45.378 17.722 55.961 44.937 57.303 42.089 58.388 10.206 69.072 33.544 85.977 43.354 132.064 9.494 END IONS BEGIN IONS TITLE=CCMSLIB00000426574 PEPMASS=201.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00731-1029 Cysteine-S-sulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSS(O)(=O)=O)C(O)=O INCHI=InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=NOKPBJYHPHHWAN-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426574 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426574 SCANS=1546 74.0 9.961 120.0 100.0 122.0 11.69 156.0 3.449 201.0 3.946 202.0 38.018 END IONS BEGIN IONS TITLE=CCMSLIB00000426575 PEPMASS=316.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00651-890 Decanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3 INCHIAUX=LZOSYCMHQXPBFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426575 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426575 SCANS=1547 43.626 8.036 57.49 22.421 60.398 12.202 71.404 3.72 85.218 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426576 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01844-1696 Methylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426576 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426576 SCANS=1548 87.1 38.3745700541 115.0 100.0 133.1 3.1888278739 END IONS BEGIN IONS TITLE=CCMSLIB00000426577 PEPMASS=173.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01892-1802 Menadione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=O)C2=CC=CC=C2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426577 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426577 SCANS=1549 76.966 24.724 77.594 15.579 104.446 41.688 105.324 100.0 105.575 45.549 115.112 14.272 116.492 17.04 117.245 27.924 117.747 14.09 126.657 10.878 145.103 12.231 END IONS BEGIN IONS TITLE=CCMSLIB00000426578 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00085-137 Deoxyguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426578 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426578 SCANS=1550 43.298 18.328 45.273 13.176 69.089 5.342 71.111 7.01 73.071 13.176 82.165 4.392 99.021 4.54 106.984 3.97 109.897 43.919 134.881 100.0 151.911 65.878 END IONS BEGIN IONS TITLE=CCMSLIB00000426579 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01843-1693 N-Acryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C=C INCHI=InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9) INCHIAUX=LZCXCXDOGAEFQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426579 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426579 SCANS=1551 55.485 100.0 73.298 4.605 84.326 62.105 88.325 5.855 102.255 14.539 112.212 14.737 130.233 38.684 END IONS BEGIN IONS TITLE=CCMSLIB00000426580 PEPMASS=89.1079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01414-1570 Putrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426580 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426580 SCANS=1552 41.364 13.72 42.356 27.744 43.425 14.482 44.339 28.963 55.254 16.159 70.338 16.921 71.29 36.433 72.18 100.0 86.929 12.957 87.874 25.0 89.131 64.024 END IONS BEGIN IONS TITLE=CCMSLIB00000426581 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01051-1404 Glyceraldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C=O INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426581 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426581 SCANS=1553 42.434 10.222 43.277 100.0 45.252 27.119 59.228 8.263 60.227 8.528 61.094 64.407 90.029 11.123 90.927 46.398 91.606 7.468 END IONS BEGIN IONS TITLE=CCMSLIB00000426582 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00098-153 D-Xylose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1COC(O)[C@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426582 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426582 SCANS=1554 79.0 13.083 87.0 18.615 89.0 54.071 95.0 7.804 100.0 11.551 101.0 100.0 102.0 7.109 103.0 13.405 107.0 7.933 118.0 10.967 119.0 58.898 120.0 7.999 121.0 19.199 123.0 8.685 126.0 8.722 132.0 13.586 133.0 61.136 150.0 10.964 151.0 55.317 END IONS BEGIN IONS TITLE=CCMSLIB00000426583 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01101-1423 p-Anisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426583 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426583 SCANS=1555 51.06 52.341 63.29 10.275 64.22 24.275 65.36 11.289 65.58 14.969 76.95 100.0 91.72 25.115 END IONS BEGIN IONS TITLE=CCMSLIB00000426584 PEPMASS=267.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01924-1852 Atenolol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426584 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426584 SCANS=1556 142.439 22.229 150.302 57.466 154.995 100.0 166.917 29.969 185.055 95.701 226.154 32.115 267.003 87.968 270.175 23.524 272.839 22.229 284.131 26.099 END IONS BEGIN IONS TITLE=CCMSLIB00000426585 PEPMASS=203.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01256-1487 Spermine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCNCCCCNCCCN 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426585 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426585 SCANS=1557 54.131 6.106 56.499 5.527 59.739 6.569 63.478 6.802 71.079 6.338 80.551 5.99 88.028 5.758 97.125 20.943 97.624 7.73 100.615 24.304 109.214 9.467 111.582 33.927 121.802 20.016 141.494 44.01 144.61 8.771 154.207 5.41 157.946 5.296 161.311 9.467 161.685 41.46 162.682 26.044 165.424 5.062 169.288 5.179 173.775 23.377 174.897 5.062 175.769 28.478 180.631 5.179 184.869 11.439 199.577 5.642 203.441 100.0 203.566 38.912 208.926 7.034 214.66 5.758 END IONS BEGIN IONS TITLE=CCMSLIB00000426586 PEPMASS=209.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00684-949 L-Kynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426586 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426586 SCANS=1558 43.288 6.291 46.239 7.113 74.042 55.921 77.055 7.648 91.114 26.809 92.261 8.1 94.033 85.526 98.928 19.572 103.987 15.296 117.914 84.211 119.928 64.474 127.931 8.882 131.913 42.105 135.926 19.408 145.912 100.0 173.85 22.862 END IONS BEGIN IONS TITLE=CCMSLIB00000426587 PEPMASS=323.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01227-1472 5-Thymidylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426587 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426587 SCANS=1559 81.0 100.0 127.0 2.564 179.0 3.919 197.0 5.319 206.0 0.995 207.0 21.011 323.0 2.036 END IONS BEGIN IONS TITLE=CCMSLIB00000426588 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00262-456 Thymine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426588 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426588 SCANS=1560 41.317 4.95 44.235 42.953 54.169 100.0 56.152 38.087 82.008 7.047 84.021 14.43 109.069 6.879 110.1 9.438 125.892 7.508 126.961 33.054 END IONS BEGIN IONS TITLE=CCMSLIB00000426590 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00019-31 Alpha-ketoisovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)C(O)=O INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426590 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426590 SCANS=1562 85.0 100.0 87.0 2.058 99.0 2.299 117.0 8.615 END IONS BEGIN IONS TITLE=CCMSLIB00000426591 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00148-223 L-Glutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426591 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426591 SCANS=1563 41.309 30.446 43.283 3.821 56.175 100.0 84.015 54.455 102.054 4.27 148.02 3.342 END IONS BEGIN IONS TITLE=CCMSLIB00000426592 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01392-1550 p-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426592 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426592 SCANS=1564 77.078 6.818 92.1 4.694 94.06 76.68 119.966 62.846 137.925 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426593 PEPMASS=181.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03269-2225 Nicotinuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426593 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426593 SCANS=1565 78.0 20.631 79.0 39.508 80.0 28.171 92.0 6.778 105.0 6.113 107.0 54.693 108.0 8.358 117.0 23.076 135.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426594 PEPMASS=101.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01862-1741 2-Ethylacrylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=C)C(O)=O INCHI=InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7) INCHIAUX=WROUWQQRXUBECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426594 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426594 SCANS=1566 42.0 14.284 43.0 19.986 44.0 42.158 45.0 31.197 54.0 96.566 55.0 42.111 56.0 56.006 57.0 18.882 58.0 28.68 59.0 66.253 60.0 17.857 68.0 17.686 72.0 37.842 73.0 19.035 82.0 43.062 83.0 21.53 100.0 100.0 101.0 44.697 END IONS BEGIN IONS TITLE=CCMSLIB00000426595 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01982-1925 3,7-Dimethyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C1C(=O)NC(=O)N2C INCHI=InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) INCHIAUX=HMLZLHKHNBLLJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426595 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426595 SCANS=1567 42.0 100.0 43.0 25.257 44.0 7.182 53.0 11.512 56.0 27.014 57.0 37.39 58.0 7.239 67.0 34.086 68.0 66.463 69.0 45.691 70.0 6.853 82.0 8.552 83.0 37.24 84.0 16.566 85.0 8.476 111.0 10.428 138.0 7.65 139.0 8.66 END IONS BEGIN IONS TITLE=CCMSLIB00000426596 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00749-1069 Mesaconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426596 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426596 SCANS=1568 67.0 67.641 69.0 30.381 71.0 41.733 77.0 35.335 81.0 79.506 84.0 34.816 85.0 100.0 91.0 48.787 99.0 66.206 131.0 32.235 END IONS BEGIN IONS TITLE=CCMSLIB00000426597 PEPMASS=427.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00656-894 Cysteineglutathione disulfide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 INCHIAUX=BNRXZEPOHPEEAS-PPSBICQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426597 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426597 SCANS=1569 129.954 11.355 130.691 11.074 149.47 10.736 161.622 10.287 176.352 10.455 179.789 15.346 194.275 12.254 194.52 11.917 209.006 11.692 230.489 12.76 230.735 13.266 287.457 10.343 288.316 11.692 288.684 10.287 297.156 11.467 297.77 31.872 298.507 100.0 426.834 14.84 427.694 20.124 END IONS BEGIN IONS TITLE=CCMSLIB00000426598 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00016-28 Deoxycorticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 INCHIAUX=ZESRJSPZRDMNHY-YFWFAHHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426598 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426598 SCANS=1570 97.226 6.854 109.181 3.744 295.125 0.815 313.081 0.755 331.195 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426599 PEPMASS=287.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03546-2327 Salicin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426599 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426599 SCANS=1571 76.62 30.592 79.26 38.966 107.04 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426600 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01713-1677 m-Coumaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC=CC(O)=C1 INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426600 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426600 SCANS=1572 41.628 13.47 51.529 14.978 65.414 62.5 89.303 22.091 91.361 94.828 93.201 100.0 117.199 29.741 119.18 88.362 END IONS BEGIN IONS TITLE=CCMSLIB00000426601 PEPMASS=157.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01544-1642 m-Chlorobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(Cl)=CC=C1 INCHI=InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) INCHIAUX=LULAYUGMBFYYEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426601 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426601 SCANS=1573 46.0 9.909 60.0 13.525 61.0 11.27 63.0 100.0 64.0 17.815 78.0 96.598 79.0 26.662 END IONS BEGIN IONS TITLE=CCMSLIB00000426602 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00252-434 Sphingosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCC\C=C\C(O)C(N)CO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+ INCHIAUX=WWUZIQQURGPMPG-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426602 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426602 SCANS=1574 54.0 12.269 55.0 84.052 56.0 100.0 57.0 59.887 58.0 15.928 60.0 13.349 66.0 36.499 68.0 38.619 70.0 17.625 71.0 18.013 78.0 21.049 80.0 28.354 81.0 28.581 82.0 39.748 83.0 23.86 84.0 17.993 86.0 10.006 92.0 20.491 93.0 13.601 94.0 20.587 95.0 30.912 96.0 18.965 97.0 14.779 106.0 14.105 108.0 16.785 109.0 8.065 120.0 11.686 121.0 6.467 252.0 13.239 263.0 21.387 264.0 14.493 281.0 27.022 282.0 14.152 END IONS BEGIN IONS TITLE=CCMSLIB00000426604 PEPMASS=287.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00305-520 Vitamin A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C INCHI=InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ INCHIAUX=FPIPGXGPPPQFEQ-OVSJKPMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426604 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426604 SCANS=1576 55.301 12.753 67.237 14.611 69.204 39.189 79.134 14.527 81.102 26.351 83.17 13.007 91.118 12.331 93.14 30.405 95.091 50.0 96.871 15.034 105.084 27.365 107.052 25.0 109.035 31.757 111.057 18.074 119.012 20.777 121.035 100.0 121.722 11.318 122.549 15.456 124.954 15.203 130.958 10.98 132.972 31.419 134.987 21.199 137.048 26.689 143.036 9.544 145.113 14.949 146.854 15.034 148.939 11.74 150.992 27.027 157.2 13.851 159.066 16.639 161.08 16.639 163.149 12.078 165.094 8.108 171.028 12.331 173.152 10.557 174.916 12.584 185.099 12.5 199.295 8.024 216.966 12.078 244.947 13.936 END IONS BEGIN IONS TITLE=CCMSLIB00000426605 PEPMASS=146.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03464-2319 4-Guanidinobutanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426605 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426605 SCANS=1577 86.0 13.672 87.0 11.216 104.0 6.209 128.0 5.32 146.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426606 PEPMASS=171.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04980-2416 cis-4-Decenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/CCC(O)=O INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6- INCHIAUX=XKZKQTCECFWKBN-SREVYHEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426606 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426606 SCANS=1578 43.0 100.0 44.0 54.896 55.0 48.932 56.0 16.06 57.0 21.69 67.0 26.261 68.0 15.35 69.0 18.381 71.0 56.414 72.0 44.142 77.0 18.097 81.0 22.105 82.0 23.167 92.0 18.635 93.0 27.647 95.0 30.821 113.0 29.484 END IONS BEGIN IONS TITLE=CCMSLIB00000426607 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00705-986 Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3 INCHIAUX=VVPRQWTYSNDTEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426607 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426607 SCANS=1579 43.598 17.219 57.468 18.367 60.351 7.908 71.372 3.284 85.201 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426608 PEPMASS=268.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00085-136 Deoxyguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426608 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426608 SCANS=1580 43.298 2.38 71.103 2.85 73.071 4.524 98.997 3.661 109.904 4.367 116.962 4.576 134.897 15.586 151.911 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426609 PEPMASS=157.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03352-2261 Menthol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O INCHI=InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 INCHIAUX=NOOLISFMXDJSKH-KXUCPTDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426609 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426609 SCANS=1581 41.0 93.988 44.0 91.933 45.0 100.0 54.0 62.432 74.0 76.437 76.0 64.34 END IONS BEGIN IONS TITLE=CCMSLIB00000426610 PEPMASS=293.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00493-713 5a-Androstane-3b,17b-diol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=CBMYJHIOYJEBSB-YSZCXEEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426610 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426610 SCANS=1582 102.27 33.108 116.262 11.824 131.973 14.865 149.28 100.0 152.717 18.919 170.516 52.704 181.318 38.008 211.394 33.783 END IONS BEGIN IONS TITLE=CCMSLIB00000426612 PEPMASS=483.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00082-134 Cytidine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426612 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426612 SCANS=1584 58.033 44.828 103.688 44.828 116.085 44.828 128.359 51.724 128.727 58.621 160.763 39.655 168.496 44.828 215.88 43.103 243.134 50.0 308.207 51.724 333.011 67.241 358.184 44.828 365.429 39.655 406.938 41.379 438.01 51.724 447.959 39.655 497.334 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426613 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00206-332 N6-Acetyl-L-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCCC[C@H](N)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=DTERQYGMUDWYAZ-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426613 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426613 SCANS=1585 56.187 2.304 84.121 100.0 126.001 5.858 129.975 1.74 END IONS BEGIN IONS TITLE=CCMSLIB00000426614 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00402-611 2-Isopropylmalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@](O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 INCHIAUX=BITYXLXUCSKTJS-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426614 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426614 SCANS=1586 41.631 48.929 45.541 41.071 59.426 85.714 69.424 24.643 71.364 30.714 85.324 100.0 113.414 20.625 115.176 57.857 174.164 8.482 175.233 22.5 END IONS BEGIN IONS TITLE=CCMSLIB00000426615 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00162-256 L-Proline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)[C@@H]1CCCN1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426615 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426615 SCANS=1587 41.36 5.793 43.225 28.659 68.15 7.876 70.117 100.0 114.536 3.125 115.973 11.484 END IONS BEGIN IONS TITLE=CCMSLIB00000426616 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00296-505 Uridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426616 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426616 SCANS=1588 55.228 4.866 57.226 6.883 69.092 3.006 70.099 12.184 73.128 5.38 85.073 4.767 96.003 6.487 112.991 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426617 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00676-938 L-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCC[C@H](N)C(O)=O)C(O)=O 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)/t5-,6?/m0/s1 INCHIAUX=ZTVZLYBCZNMWCF-ZBHICJROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426617 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426617 SCANS=1589 55.0 7.727 56.0 24.828 87.0 100.0 88.0 89.641 89.0 32.172 90.0 23.215 91.0 6.409 133.0 8.553 134.0 4.96 END IONS BEGIN IONS TITLE=CCMSLIB00000426618 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00640-877 Levoglucosan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=TWNIBLMWSKIRAT-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426618 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426618 SCANS=1590 41.404 43.056 43.348 51.736 45.339 43.056 53.239 21.701 55.261 17.969 57.237 60.764 61.226 40.972 69.158 93.056 71.165 11.285 73.14 29.167 77.192 15.365 81.111 22.569 85.093 100.0 97.03 17.014 107.079 44.792 END IONS BEGIN IONS TITLE=CCMSLIB00000426619 PEPMASS=121.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06236-2478 Phenylacetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CCC1=CC=CC=C1 INCHI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 INCHIAUX=DTUQWGWMVIHBKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426619 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426619 SCANS=1591 63.0 15.983 71.0 14.834 79.0 16.81 85.0 36.703 91.0 15.024 92.0 9.891 93.0 9.57 102.0 18.289 103.0 100.0 104.0 71.635 120.0 16.739 121.0 44.3 END IONS BEGIN IONS TITLE=CCMSLIB00000426620 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02923-2165 Isomaltose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 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-RTPHMHGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426620 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426620 SCANS=1592 69.0 46.745 85.0 100.0 97.0 40.536 END IONS BEGIN IONS TITLE=CCMSLIB00000426621 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01713-1676 m-Coumaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC=CC(O)=C1 INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426621 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426621 SCANS=1593 65.43 3.89 91.337 30.07 93.255 18.706 117.238 4.196 119.196 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426622 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00621-840 D-Ribulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)C(=O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 INCHIAUX=ZAQJHHRNXZUBTE-NQXXGFSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426622 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426622 SCANS=1594 69.0 31.4035888738 89.4 3.9348710991 89.5 100.0 98.5 5.5329415423 110.0 3.9348710991 114.0 31.0116078697 115.1 2.6383234396 123.0 2.5026382293 151.1 2.4875621891 END IONS BEGIN IONS TITLE=CCMSLIB00000426623 PEPMASS=192.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01896-1814 5-Methoxytryptophol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C2NC=C(CCO)C2=C1 INCHI=InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 INCHIAUX=QLWKTGDEPLRFAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426623 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426623 SCANS=1595 115.0 10.387 130.0 53.317 131.0 60.278 143.0 54.358 146.0 10.941 158.0 9.057 159.0 100.0 174.0 25.222 END IONS BEGIN IONS TITLE=CCMSLIB00000426624 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02048-1969 m-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=CC=C1 INCHI=InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 INCHIAUX=RLSSMJSEOOYNOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426624 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426624 SCANS=1596 39.0 14.534 41.0 6.646 65.0 62.979 66.0 52.83 77.0 15.496 79.0 13.599 91.0 17.785 93.0 10.706 94.0 100.0 107.0 7.414 109.0 7.766 END IONS BEGIN IONS TITLE=CCMSLIB00000426625 PEPMASS=163.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00450-658 5-Hydroxylysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC[C@H](O)CC[C@H](N)C(O)=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)/t4-,5+/m1/s1 INCHIAUX=YSMODUONRAFBET-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426625 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426625 SCANS=1597 65.0 15.359 67.0 46.08 74.0 46.752 77.0 24.759 80.0 23.663 82.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426627 PEPMASS=130.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01921-1845 1,1-Dimethylbiguanide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=N)NC(N)=N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426627 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426627 SCANS=1599 60.0 16.4233305883 67.44 5.0827051922 67.98 44.7545754884 69.36 5.9756536484 69.96 9.1661616919 71.04 100.0 85.02 41.4455279373 88.08 19.7582498944 96.06 5.7369140414 113.04 13.7358875471 END IONS BEGIN IONS TITLE=CCMSLIB00000426628 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60291-262 Methylammonium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426628 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426628 SCANS=1600 30.0 16.338 31.0 37.051 32.0 100.0 33.0 38.892 END IONS BEGIN IONS TITLE=CCMSLIB00000426629 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01858-1731 p-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC=C(O)C=C1 INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426629 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426629 SCANS=1601 38.0 36.384 39.0 85.212 40.0 43.062 41.0 32.75 50.0 39.141 64.0 89.2 65.0 100.0 66.0 46.459 76.0 41.681 93.0 46.415 END IONS BEGIN IONS TITLE=CCMSLIB00000426630 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03431-2309 L-Histidinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CO)CC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426630 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426630 SCANS=1602 68.0 16.089 81.0 100.0 82.0 13.972 83.0 6.494 95.0 12.357 END IONS BEGIN IONS TITLE=CCMSLIB00000426631 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60064-517 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426631 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426631 SCANS=1603 77.122 4.317 91.058 11.727 103.058 4.51 115.058 21.907 117.003 45.619 127.067 26.804 128.3 4.381 143.089 9.987 143.643 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426632 PEPMASS=310.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00230-387 N-Acetylneuraminic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(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-PFQGKNLYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426632 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426632 SCANS=1604 43.346 23.947 45.345 15.789 55.274 26.053 56.406 12.895 60.278 33.947 61.37 11.382 65.211 21.579 67.272 36.579 68.38 41.579 69.387 17.368 73.064 13.882 77.186 17.632 79.239 24.474 80.309 26.316 81.277 30.789 82.307 25.0 84.048 63.421 92.206 17.368 94.173 44.737 95.422 29.474 96.359 29.474 97.429 17.368 98.326 14.934 105.532 11.513 106.36 11.513 108.335 17.368 109.459 14.803 110.302 13.882 111.996 13.487 120.857 100.0 122.427 16.382 123.442 13.487 124.402 12.368 132.053 14.013 END IONS BEGIN IONS TITLE=CCMSLIB00000426633 PEPMASS=112.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04230-2376 Pyrrole-2-carboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CN1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426633 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426633 SCANS=1605 68.0 100.0 94.14 14.238 111.84 13.664 END IONS BEGIN IONS TITLE=CCMSLIB00000426635 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01972-1916 3-Aminosalicylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(C(O)=O)=C1O INCHI=InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=IQGMRVWUTCYCST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426635 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426635 SCANS=1607 63.0 100.0 64.0 11.015 78.0 12.218 80.0 69.934 90.0 43.984 106.0 5.583 108.0 8.862 136.0 4.268 END IONS BEGIN IONS TITLE=CCMSLIB00000426636 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00234-391 Testosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426636 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426636 SCANS=1608 97.097 8.367 109.057 4.26 253.1 1.499 271.117 1.276 289.198 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426637 PEPMASS=184.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00807-1154 3-Phosphoglyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(COP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426637 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426637 SCANS=1609 78.0 7.608 79.0 100.0 97.0 10.994 END IONS BEGIN IONS TITLE=CCMSLIB00000426638 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03911-2350 3-Aminoisobutanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426638 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426638 SCANS=1610 71.0 6.796 73.0 26.105 75.0 10.195 85.0 6.514 86.0 55.023 87.0 8.302 102.0 8.593 103.0 30.416 104.0 100.0 105.0 9.062 END IONS BEGIN IONS TITLE=CCMSLIB00000426639 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05785-2442 Indole-3-carbinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426639 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426639 SCANS=1611 90.0 66.466 91.0 21.772 92.0 9.204 119.0 100.0 120.0 77.091 147.0 82.9 148.0 67.687 149.0 6.812 END IONS BEGIN IONS TITLE=CCMSLIB00000426640 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00735-1041 Hydroxyphenylacetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15) INCHIAUX=CPPDWYIPKSSNNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426640 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426640 SCANS=1612 75.0 100.0 76.0 37.006 106.0 66.341 107.0 29.186 209.0 14.111 210.0 5.234 END IONS BEGIN IONS TITLE=CCMSLIB00000426641 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00840-1186 Salicyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CC=C1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426641 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426641 SCANS=1613 65.149 100.0 93.013 55.108 120.893 51.075 END IONS BEGIN IONS TITLE=CCMSLIB00000426642 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01490-1609 Vanylglycol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CO INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426642 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426642 SCANS=1614 41.0 11.421 65.0 6.036 92.0 9.142 93.0 100.0 120.0 12.285 121.0 73.377 END IONS BEGIN IONS TITLE=CCMSLIB00000426644 PEPMASS=260.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00756-1087 L-Hexanoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 INCHIAUX=VVPRQWTYSNDTEA-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426644 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426644 SCANS=1616 43.59 4.608 57.46 6.569 60.406 14.216 71.364 9.412 85.193 100.0 99.227 3.603 144.142 3.456 END IONS BEGIN IONS TITLE=CCMSLIB00000426645 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00803-1144 Beta-N-Acetylglucosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 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-FMDGEEDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426645 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426645 SCANS=1617 126.025 27.806 137.995 54.592 144.007 14.732 167.986 48.98 185.977 48.469 203.968 100.0 221.976 12.245 END IONS BEGIN IONS TITLE=CCMSLIB00000426646 PEPMASS=106.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04437-2385 Diethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCNCCO INCHI=InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426646 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426646 SCANS=1618 44.0 5.921 70.0 38.49 88.0 75.982 106.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426647 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00351-565 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](C)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1 INCHIAUX=VEXDRERIMPLZLU-IUYQGCFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426647 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426647 SCANS=1619 41.0 24.038 45.0 93.902 46.0 26.112 55.0 100.0 56.0 28.537 57.0 48.117 63.0 67.349 65.0 25.146 69.0 28.49 91.0 28.37 END IONS BEGIN IONS TITLE=CCMSLIB00000426648 PEPMASS=123.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01406-1561 Niacinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426648 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426648 SCANS=1620 53.217 30.435 78.09 38.509 80.072 100.0 122.863 11.957 END IONS BEGIN IONS TITLE=CCMSLIB00000426649 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00164-260 Methylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426649 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426649 SCANS=1621 31.0 8.159 32.0 100.0 33.0 11.568 END IONS BEGIN IONS TITLE=CCMSLIB00000426650 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60263-1225 Histamium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426650 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426650 SCANS=1622 41.316 100.0 42.456 10.938 54.229 51.736 55.377 23.958 67.854 50.0 81.111 68.403 82.352 28.125 94.829 42.708 111.991 20.139 END IONS BEGIN IONS TITLE=CCMSLIB00000426651 PEPMASS=732.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01348-1528 SM(d18:1/18:0) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\C=C\CCCCCCCCCCCCC INCHI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 INCHIAUX=LKQLRGMMMAHREN-YJFXYUILSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426651 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426651 SCANS=1623 184.0 39.633 732.0 100.0 733.0 67.823 END IONS BEGIN IONS TITLE=CCMSLIB00000426652 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02040-1964 4-Methoxycinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426652 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426652 SCANS=1624 51.0 8.893 65.0 7.608 75.0 9.752 77.0 100.0 79.0 20.685 89.0 82.14 90.0 88.685 91.0 12.534 92.0 11.142 101.0 8.924 103.0 13.135 118.0 30.586 133.0 7.999 END IONS BEGIN IONS TITLE=CCMSLIB00000426653 PEPMASS=505.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01262-1494 Maltotriose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426653 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426653 SCANS=1625 145.0 4.424 163.0 40.977 164.0 3.283 181.0 4.83 289.0 3.002 325.0 100.0 326.0 19.223 343.0 6.414 487.0 3.733 505.0 4.335 506.0 3.11 END IONS BEGIN IONS TITLE=CCMSLIB00000426654 PEPMASS=307.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00021-36 Iodotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426654 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426654 SCANS=1626 163.927 7.779 248.81 8.777 261.86 100.0 290.859 86.17 307.902 93.617 END IONS BEGIN IONS TITLE=CCMSLIB00000426655 PEPMASS=777.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00248-426 Thyroxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426655 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426655 SCANS=1627 72.809 100.0 95.075 37.818 101.742 33.673 118.851 33.673 132.186 46.115 168.169 35.75 200.378 31.606 227.431 41.971 227.556 35.75 245.676 31.606 272.73 37.818 280.406 33.673 282.042 31.606 286.069 31.606 290.976 39.894 308.972 31.606 363.715 35.75 368.623 31.606 369.755 46.115 379.446 48.183 390.647 41.971 468.049 58.548 470.063 66.837 485.67 31.606 490.452 31.606 518.016 31.606 545.078 31.606 551.497 60.625 554.392 39.894 559.301 75.125 572.643 31.606 586.362 56.471 599.83 31.606 604.235 31.606 615.312 31.606 622.612 44.039 626.64 33.673 654.206 31.606 659.618 31.606 681.268 33.673 694.862 66.837 703.672 35.75 767.488 31.606 767.991 37.818 768.62 44.039 772.145 31.606 790.521 41.971 844.895 41.971 853.831 35.75 862.515 31.606 END IONS BEGIN IONS TITLE=CCMSLIB00000426657 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00508-726 Ribitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426657 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426657 SCANS=1629 41.374 35.385 43.341 90.769 45.316 40.769 53.264 27.308 55.271 7.981 57.23 71.154 61.204 43.462 69.152 100.0 71.15 31.923 73.133 18.462 99.054 12.115 END IONS BEGIN IONS TITLE=CCMSLIB00000426658 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00500-717 4-Hydroxybenzoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426658 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426658 SCANS=1630 65.168 8.523 93.011 100.0 136.819 3.622 END IONS BEGIN IONS TITLE=CCMSLIB00000426659 PEPMASS=308.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01202-1465 dCMP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426659 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426659 SCANS=1631 69.0 6.96 81.0 25.933 94.0 7.313 95.0 18.84 111.0 4.164 112.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426660 PEPMASS=216.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01885-1784 3-Chlorotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) INCHIAUX=ACWBBAGYTKWBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426660 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426660 SCANS=1632 106.08 2.627700598 125.04 3.5498577914 129.0 4.3313875569 134.1 14.5598724118 135.12 18.2583114289 153.12 21.1125221633 157.08 32.5928067032 170.1 100.0 170.52 3.2062290828 181.08 23.2850330981 199.08 27.577361176 216.06 18.5976498189 END IONS BEGIN IONS TITLE=CCMSLIB00000426661 PEPMASS=145.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00208-338 Oxoglutaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC(=O)C(O)=O INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426661 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426661 SCANS=1633 55.184 14.695 57.143 100.0 73.057 22.328 83.0 2.684 100.922 24.046 144.124 5.01 144.975 15.649 END IONS BEGIN IONS TITLE=CCMSLIB00000426662 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00557-780 L-Alloisoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H](C)[C@H](N)C(O)=O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426662 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426662 SCANS=1634 41.368 65.556 44.288 68.889 55.289 8.299 57.178 26.667 69.194 100.0 86.12 92.222 END IONS BEGIN IONS TITLE=CCMSLIB00000426663 PEPMASS=133.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00214-351 Ornithine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426663 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426663 SCANS=1635 41.352 4.511 43.271 18.478 53.221 2.649 68.159 5.217 70.11 100.0 116.162 2.242 132.994 3.315 END IONS BEGIN IONS TITLE=CCMSLIB00000426664 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00930-1326 trans-Cinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C\C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426664 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426664 SCANS=1636 101.0 22.631 102.0 100.0 103.0 43.459 130.0 11.053 END IONS BEGIN IONS TITLE=CCMSLIB00000426665 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00954-1349 trans-Ferulic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(\C=C\C(O)=O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426665 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426665 SCANS=1637 88.0 99.01 89.0 55.53 92.0 25.564 116.0 100.0 117.0 41.198 133.0 26.305 144.0 31.42 148.0 25.464 END IONS BEGIN IONS TITLE=CCMSLIB00000426666 PEPMASS=212.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01511-1616 Phosphocreatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(CC(O)=O)C(=N)NP(O)(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426666 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426666 SCANS=1638 69.0 16.423 70.0 11.209 76.0 14.577 77.0 12.404 140.0 60.551 141.0 12.205 169.0 14.723 170.0 14.719 211.0 100.0 212.0 49.472 END IONS BEGIN IONS TITLE=CCMSLIB00000426667 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00247-423 Sorbitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426667 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426667 SCANS=1639 41.355 47.137 43.307 100.0 45.298 37.595 53.261 21.756 55.228 48.473 57.196 54.198 61.169 54.962 69.133 67.176 71.139 7.634 73.122 15.458 81.117 7.586 83.115 11.737 85.091 12.786 END IONS BEGIN IONS TITLE=CCMSLIB00000426668 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00490-708 Etiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-BNSUEQOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426668 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426668 SCANS=1640 67.3 31.835 67.547 30.286 69.648 12.885 71.007 23.373 71.502 27.903 79.164 13.362 80.647 31.955 81.636 32.55 88.433 49.354 93.006 31.835 93.5 27.305 95.354 46.137 99.185 16.461 104.5 16.581 107.219 49.949 121.432 36.125 121.556 16.581 135.769 28.498 139.23 15.387 142.444 14.674 144.916 38.389 147.017 14.434 147.512 100.0 158.389 18.963 159.007 27.187 159.501 92.851 161.355 21.824 175.199 72.35 185.335 26.472 187.066 31.001 188.92 99.764 199.057 42.323 200.416 68.064 213.025 38.151 214.385 13.72 214.632 28.141 215.621 15.745 254.44 16.819 255.306 21.108 END IONS BEGIN IONS TITLE=CCMSLIB00000426669 PEPMASS=189.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00670-922 Homo-L-arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=N)C(O)=O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426669 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426669 SCANS=1641 41.351 2.843 43.216 3.456 56.094 5.172 57.32 3.309 60.145 11.078 67.154 9.804 69.168 5.147 73.992 2.721 82.126 3.897 84.132 100.0 85.389 14.706 86.317 7.255 129.965 2.99 144.003 17.941 END IONS BEGIN IONS TITLE=CCMSLIB00000426670 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03843-2348 Gamma-Caprolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC1CCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=JBFHTYHTHYHCDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426670 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426670 SCANS=1642 28.62 24.491 38.67 20.018 41.06 28.563 42.2 42.815 43.31 100.0 54.76 35.512 56.33 29.248 END IONS BEGIN IONS TITLE=CCMSLIB00000426671 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00112-163 Gamma-Aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(O)=O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426671 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426671 SCANS=1643 41.317 48.408 43.276 33.599 45.258 100.0 69.004 38.217 86.72 25.159 103.837 16.879 END IONS BEGIN IONS TITLE=CCMSLIB00000426672 PEPMASS=154.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04816-2414 FAPy-adenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC(N)=C1NC=O INCHI=InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9) INCHIAUX=MVYUVUOSXNYQLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426672 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426672 SCANS=1644 65.0 41.007 67.0 45.231 71.0 75.844 82.0 100.0 84.0 5.713 92.0 48.879 98.0 8.151 99.0 6.258 109.0 18.45 110.0 6.106 119.0 23.193 125.0 9.564 126.0 12.366 154.0 6.601 END IONS BEGIN IONS TITLE=CCMSLIB00000426673 PEPMASS=190.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02302-2049 3-Indolepropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426673 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426673 SCANS=1645 129.894 100.0 171.861 18.228 189.854 46.703 END IONS BEGIN IONS TITLE=CCMSLIB00000426674 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01900-1818 Ribonolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 INCHIAUX=CUOKHACJLGPRHD-BXXZVTAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426674 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426674 SCANS=1646 51.159 32.315 51.533 25.765 67.134 14.646 76.494 33.504 77.243 100.0 77.618 39.398 101.332 11.069 103.079 16.737 END IONS BEGIN IONS TITLE=CCMSLIB00000426675 PEPMASS=166.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03282-2229 1-Methylguanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(N)=NC2=C(NC=N2)C1=O INCHI=InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) INCHIAUX=RFLVMTUMFYRZCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426675 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426675 SCANS=1647 65.017 44.115 67.133 100.0 79.929 98.506 81.958 17.655 92.549 15.502 END IONS BEGIN IONS TITLE=CCMSLIB00000426676 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00234-393 Testosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426676 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426676 SCANS=1648 41.367 5.758 43.326 8.144 55.23 7.348 67.166 9.47 69.165 8.636 77.119 5.492 79.118 35.758 81.109 34.848 83.045 6.061 91.093 13.333 93.092 11.212 95.075 8.977 97.081 100.0 105.06 9.848 107.059 5.379 109.042 86.061 123.025 9.28 END IONS BEGIN IONS TITLE=CCMSLIB00000426677 PEPMASS=185.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01866-1749 3,4-Dihydroxymandelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(O)=O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426677 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426677 SCANS=1649 56.087 100.0 77.646 37.694 140.832 45.328 151.301 47.864 192.808 35.798 198.417 42.779 END IONS BEGIN IONS TITLE=CCMSLIB00000426678 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00405-616 2-Methoxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=CQOQDQWUFQDJMK-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426678 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426678 SCANS=1650 134.0 10.214 135.0 4.378 136.0 2.232 137.0 1.41 151.0 100.0 152.0 32.438 176.0 1.267 201.0 1.331 215.0 1.52 243.0 1.542 302.0 1.49 END IONS BEGIN IONS TITLE=CCMSLIB00000426679 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00127-192 D-Glucuronic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(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-WAXACMCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426679 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426679 SCANS=1651 59.479 46.1176470588 71.387 17.5954088953 73.359 100.0 85.323 28.5222381636 89.315 60.6829268293 101.266 35.43758967 103.239 57.2855093257 113.22 76.700143472 131.188 36.8952654232 133.13 7.6441893831 157.133 10.5595408895 193.121 64.56241033 END IONS BEGIN IONS TITLE=CCMSLIB00000426680 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00859-1213 Methylhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)CNC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13) INCHIAUX=XTKVNQKOTKPCKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426680 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426680 SCANS=1652 61.276 5.628 62.404 5.776 65.662 8.303 68.293 23.461 69.295 46.647 69.546 34.311 77.063 17.22 78.191 29.704 79.319 28.365 79.945 6.817 83.328 20.342 83.829 22.569 89.343 5.479 94.981 37.73 96.359 6.073 97.988 20.786 105.256 100.0 109.641 34.311 114.904 8.453 116.032 6.073 119.164 20.639 120.417 20.192 121.921 5.479 125.555 9.641 130.567 16.329 134.953 18.112 163.9 5.776 177.058 23.758 184.828 5.479 190.593 6.52 205.757 6.667 208.013 5.479 238.344 5.479 240.6 5.776 245.363 5.776 248.245 7.559 249.875 5.479 END IONS BEGIN IONS TITLE=CCMSLIB00000426681 PEPMASS=241.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00192-308 L-Cystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426681 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426681 SCANS=1653 74.014 100.0 76.044 3.318 91.977 3.318 104.976 2.59 119.896 54.452 121.926 15.154 151.799 11.729 END IONS BEGIN IONS TITLE=CCMSLIB00000426682 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00682-946 Indoxyl sulfate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OS(=O)(=O)OC1=CNC2=CC=CC=C12 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426682 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426682 SCANS=1654 77.343 8.81 80.329 100.0 81.467 12.976 104.239 9.881 132.127 26.548 END IONS BEGIN IONS TITLE=CCMSLIB00000426683 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04487-2395 (+)-(S)-Carvone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@H]1CC=C(C)C(=O)C1 INCHI=InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 INCHIAUX=ULDHMXUKGWMISQ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426683 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426683 SCANS=1655 65.0 7.071 67.0 22.735 69.0 9.882 77.0 8.336 79.0 16.908 81.0 34.856 91.0 31.184 93.0 16.863 94.0 27.162 95.0 16.407 96.0 7.962 105.0 7.032 107.0 19.128 108.0 10.664 109.0 100.0 123.0 21.422 151.0 9.293 END IONS BEGIN IONS TITLE=CCMSLIB00000426684 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01545-1645 Pyridoxal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(C=O)=C(CO)C=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426684 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426684 SCANS=1656 41.38 58.333 42.489 5.686 51.295 5.99 53.254 53.472 65.199 37.674 67.159 100.0 77.16 31.25 79.198 11.458 93.821 65.972 106.04 5.859 121.999 9.852 150.037 19.097 END IONS BEGIN IONS TITLE=CCMSLIB00000426685 PEPMASS=121.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06236-2479 Phenylacetaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=CCC1=CC=CC=C1 INCHI=InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 INCHIAUX=DTUQWGWMVIHBKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426685 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426685 SCANS=1657 51.0 5.993 77.0 100.0 91.0 7.628 103.0 13.305 END IONS BEGIN IONS TITLE=CCMSLIB00000426686 PEPMASS=133.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03441-2311 Cinnamaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426686 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426686 SCANS=1658 27.0 10.0 31.0 14.388 55.0 67.998 77.0 100.0 79.0 42.003 91.0 10.788 103.0 33.177 105.0 10.179 115.0 47.931 133.0 6.26 END IONS BEGIN IONS TITLE=CCMSLIB00000426687 PEPMASS=307.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02925-2168 8,11,14-Eicosatrienoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426687 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426687 SCANS=1659 54.0 51.006 55.0 100.0 66.0 69.625 68.0 37.621 76.0 28.471 78.0 76.724 79.0 37.038 80.0 81.764 81.0 35.255 90.0 41.077 91.0 45.814 92.0 31.496 93.0 48.297 94.0 48.1 95.0 37.5 104.0 41.266 105.0 23.428 106.0 25.135 107.0 26.377 108.0 37.353 109.0 25.946 116.0 23.892 END IONS BEGIN IONS TITLE=CCMSLIB00000426688 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02199-2025 Desaminotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426688 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426688 SCANS=1660 89.0 77.587 90.0 23.613 91.0 98.516 93.0 10.014 103.0 8.28 105.0 24.225 107.0 46.636 117.0 52.257 123.0 8.888 133.0 17.36 134.0 23.622 135.0 67.183 149.0 100.0 167.0 28.564 END IONS BEGIN IONS TITLE=CCMSLIB00000426690 PEPMASS=34.0293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03338-2253 Hydroxylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NO INCHI=InChI=1S/H3NO/c1-2/h2H,1H2 INCHIAUX=AVXURJPOCDRRFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426690 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426690 SCANS=1662 33.0 26.185 34.0 100.0 35.0 48.047 END IONS BEGIN IONS TITLE=CCMSLIB00000426691 PEPMASS=274.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00667-912 L-Thyronine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O INCHI=InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 INCHIAUX=KKCIOUWDFWQUBT-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426691 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426691 SCANS=1663 119.0 3.151 211.0 27.603 215.0 40.091 228.0 50.997 257.0 100.0 274.0 61.267 END IONS BEGIN IONS TITLE=CCMSLIB00000426692 PEPMASS=788.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01197-1459 FADH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1 INCHI=InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 INCHIAUX=YPZRHBJKEMOYQH-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426692 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426692 SCANS=1664 135.0 100.0 136.0 84.163 137.0 17.402 242.0 40.693 243.0 29.194 249.0 6.358 347.0 13.436 348.0 15.488 359.0 9.0 360.0 6.694 421.0 10.306 422.0 6.673 438.0 13.147 439.0 80.013 440.0 56.038 END IONS BEGIN IONS TITLE=CCMSLIB00000426693 PEPMASS=665.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00902-1282 NAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426693 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426693 SCANS=1665 97.0 7.538 119.0 1.073 123.0 1.277 136.0 100.0 231.0 1.262 232.0 6.38 250.0 1.025 330.0 1.322 348.0 7.406 428.0 3.947 END IONS BEGIN IONS TITLE=CCMSLIB00000426694 PEPMASS=124.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01488-1606 Nicotinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426694 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426694 SCANS=1666 52.003 100.0 53.323 79.605 78.096 88.816 79.321 48.684 80.282 35.526 123.685 45.395 END IONS BEGIN IONS TITLE=CCMSLIB00000426695 PEPMASS=60.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02878-2153 Nitrate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-][N+]([O-])=O INCHI=InChI=1S/NO3/c2-1(3)4/q-1 INCHIAUX=NHNBFGGVMKEFGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426695 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426695 SCANS=1667 45.0 89.45 46.0 12.089 61.0 100.0 62.0 15.269 END IONS BEGIN IONS TITLE=CCMSLIB00000426697 PEPMASS=313.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02212-2036 Arachidic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) INCHIAUX=VKOBVWXKNCXXDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426697 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426697 SCANS=1669 54.0 25.224 55.0 31.994 56.0 100.0 57.0 69.518 59.0 8.407 66.0 19.005 67.0 7.607 68.0 34.633 69.0 12.148 70.0 25.359 71.0 10.251 72.0 7.801 74.0 9.922 76.0 8.1 78.0 14.337 79.0 6.918 80.0 17.352 81.0 10.0 82.0 6.232 83.0 8.128 85.0 7.653 88.0 7.207 89.0 6.141 92.0 13.979 93.0 6.842 94.0 13.0 98.0 9.444 105.0 6.188 126.0 6.043 136.0 8.177 137.0 7.274 143.0 6.143 144.0 27.415 145.0 8.964 188.0 11.164 192.0 6.446 208.0 6.893 252.0 6.218 271.0 7.175 END IONS BEGIN IONS TITLE=CCMSLIB00000426698 PEPMASS=154.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00073-122 Dopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C(O)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426698 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426698 SCANS=1670 41.366 8.503 63.195 5.087 65.186 100.0 91.075 54.942 118.948 3.87 137.008 3.18 END IONS BEGIN IONS TITLE=CCMSLIB00000426699 PEPMASS=450.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00631-863 Deoxycholic acid glycine conjugate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2 INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1 INCHIAUX=WVULKSPCQVQLCU-ZMBDPXIHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426699 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426699 SCANS=1671 55.288 12.598 67.191 18.066 69.197 13.477 76.121 100.0 79.142 15.234 81.14 54.688 83.138 26.172 85.066 11.328 91.1 12.598 93.122 40.234 95.097 49.219 105.073 30.078 107.079 48.047 109.07 35.156 119.094 33.203 121.061 35.156 122.896 12.109 131.03 16.309 133.013 36.719 135.028 35.938 142.991 11.133 145.013 27.734 146.848 23.926 149.026 27.344 157.146 16.992 158.161 8.789 159.035 35.547 160.971 26.953 163.009 11.621 168.99 13.086 170.918 12.012 172.987 22.754 175.033 18.359 176.884 10.742 182.95 10.059 184.785 12.012 186.995 22.754 188.939 11.621 196.904 8.203 198.996 13.281 201.011 18.652 202.924 9.473 211.014 20.313 212.74 11.133 214.957 17.285 224.953 9.961 226.967 9.863 228.982 13.77 321.148 9.277 END IONS BEGIN IONS TITLE=CCMSLIB00000426700 PEPMASS=175.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00517-741 L-Arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCN=C(N)N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426700 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426700 SCANS=1672 43.318 2.034 60.16 15.98 70.143 100.0 72.313 2.475 115.909 2.99 129.946 1.961 END IONS BEGIN IONS TITLE=CCMSLIB00000426701 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00058-94 Cyclic AMP [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426701 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426701 SCANS=1673 329.49 63.918 329.52 100.0 330.51 76.243 END IONS BEGIN IONS TITLE=CCMSLIB00000426702 PEPMASS=299.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00795-1133 Pristanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O INCHI=InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21) INCHIAUX=PAHGJZDQXIOYTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426702 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426702 SCANS=1674 57.473 35.356 57.718 30.393 109.02 23.087 134.673 13.163 136.023 100.0 137.251 16.747 144.37 51.069 148.789 53.964 164.255 5.72 178.495 18.952 214.709 9.441 275.727 5.857 282.48 6.133 END IONS BEGIN IONS TITLE=CCMSLIB00000426703 PEPMASS=405.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00295-503 Uridine 5'-diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426703 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426703 SCANS=1675 69.0 24.369 96.48 38.443 97.1 100.0 97.55 35.143 END IONS BEGIN IONS TITLE=CCMSLIB00000426704 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02428-2104 Terephthalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(C=C1)C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426704 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426704 SCANS=1676 76.0 3.07 120.0 100.0 121.0 8.647 122.0 2.344 164.0 20.492 165.0 5.266 END IONS BEGIN IONS TITLE=CCMSLIB00000426705 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01372-1542 Thiamine pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N INCHI=InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 INCHIAUX=AYEKOFBPNLCAJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426705 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426705 SCANS=1677 80.0 1.897 81.0 1.602 121.0 25.826 122.0 100.0 123.0 36.864 125.0 7.235 126.0 10.774 127.0 5.023 219.0 1.539 220.0 1.986 223.0 5.415 224.0 7.298 225.0 3.235 303.0 4.659 304.0 7.448 305.0 3.298 END IONS BEGIN IONS TITLE=CCMSLIB00000426706 PEPMASS=130.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00223-369 Oxalacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(=O)C(O)=O INCHI=InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) INCHIAUX=KHPXUQMNIQBQEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426706 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426706 SCANS=1678 41.619 100.0 43.581 74.39 45.544 6.479 59.435 25.305 85.783 7.241 87.311 79.268 130.225 9.832 131.184 22.561 END IONS BEGIN IONS TITLE=CCMSLIB00000426707 PEPMASS=78.0377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02991-2177 Cysteamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS INCHI=InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 INCHIAUX=UFULAYFCSOUIOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426707 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426707 SCANS=1679 18.0 5.988 27.0 24.183 35.0 31.818 61.0 100.0 78.0 8.302 END IONS BEGIN IONS TITLE=CCMSLIB00000426708 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00623-847 Dodecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426708 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426708 SCANS=1680 57.477 8.913 71.388 2.391 80.367 3.397 83.314 3.302 139.218 3.111 165.229 8.587 167.227 43.478 211.165 100.0 229.104 11.25 END IONS BEGIN IONS TITLE=CCMSLIB00000426709 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01370-1539 Diaminopimelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426709 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426709 SCANS=1681 82.0 100.0 84.0 13.556 128.0 20.733 END IONS BEGIN IONS TITLE=CCMSLIB00000426710 PEPMASS=166.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00159-248 L-Phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426710 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426710 SCANS=1682 103.016 4.216 119.964 100.0 130.964 7.157 148.905 7.745 165.958 44.706 END IONS BEGIN IONS TITLE=CCMSLIB00000426711 PEPMASS=254.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00845-1190 Neopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 INCHI=InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) INCHIAUX=BMQYVXCPAOLZOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426711 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426711 SCANS=1683 189.976 2.357 193.865 2.357 205.984 10.064 217.979 3.204 235.979 15.89 254.004 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426712 PEPMASS=141.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02820-2140 Methylimidazoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CC(O)=O)=C1 INCHI=InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) INCHIAUX=ZHCKPJGJQOPTLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426712 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426712 SCANS=1684 95.0 100.0 123.0 7.354 141.0 68.104 END IONS BEGIN IONS TITLE=CCMSLIB00000426713 PEPMASS=647.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00674-934 PA(16:0/16:0) [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1 INCHIAUX=PORPENFLTBBHSG-MGBGTMOVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426713 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426713 SCANS=1685 78.0 12.699 79.0 3.109 96.0 1.471 152.0 41.911 153.0 9.971 255.0 100.0 256.0 3.709 391.0 25.651 392.0 2.298 409.0 16.241 647.0 1.317 648.0 0.802 END IONS BEGIN IONS TITLE=CCMSLIB00000426714 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03312-2238 Daidzein [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426714 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426714 SCANS=1686 65.06 39.174 90.99 100.0 136.86 13.277 152.41 8.384 END IONS BEGIN IONS TITLE=CCMSLIB00000426715 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00786-1123 Oxypurinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(C=NN2)C(=O)N1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426715 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426715 SCANS=1687 54.421 17.835 55.179 48.606 66.548 23.413 68.064 23.726 68.948 29.43 69.832 47.04 70.716 68.29 71.601 45.474 80.443 31.812 80.569 19.84 82.464 29.618 83.222 18.148 84.106 33.88 91.181 19.025 92.57 18.211 94.465 20.843 94.844 35.698 96.234 25.043 97.749 18.587 100.529 28.615 107.982 41.65 108.614 36.324 109.75 86.838 110.635 79.256 111.772 23.852 135.396 29.242 136.406 100.0 136.659 18.9 152.577 42.968 END IONS BEGIN IONS TITLE=CCMSLIB00000426716 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00620-839 Glutaconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C=C\C(O)=O INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426716 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426716 SCANS=1688 41.286 100.0 67.109 24.096 83.28 5.572 84.217 15.361 85.083 67.47 127.992 10.843 128.999 19.729 END IONS BEGIN IONS TITLE=CCMSLIB00000426717 PEPMASS=308.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00125-187 Glutathione [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426717 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426717 SCANS=1689 76.056 66.0 84.081 100.0 85.323 9.583 86.845 4.208 115.928 11.75 129.99 25.0 131.302 7.583 141.897 8.417 143.795 8.417 161.848 14.583 176.872 6.0 178.856 8.917 184.822 3.938 186.649 3.479 230.766 4.771 231.594 2.938 232.641 4.042 END IONS BEGIN IONS TITLE=CCMSLIB00000426718 PEPMASS=184.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02205-2028 L-Homocysteic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCS(O)(=O)=O)C(O)=O INCHI=InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1 INCHIAUX=VBOQYPQEPHKASR-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426718 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426718 SCANS=1690 56.06 42.853 137.46 21.24 137.81 100.0 183.35 23.305 183.8 65.851 END IONS BEGIN IONS TITLE=CCMSLIB00000426719 PEPMASS=198.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00609-827 DL-Dopa [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=C(O)C(O)=C1)C(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) INCHIAUX=WTDRDQBEARUVNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426719 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426719 SCANS=1691 65.125 86.022 77.06 100.0 79.074 66.667 80.986 12.97 89.042 6.384 92.992 14.852 106.653 38.441 122.938 15.323 133.775 16.331 134.524 14.247 151.709 4.57 END IONS BEGIN IONS TITLE=CCMSLIB00000426720 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00365-583 Epiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-QRIARFFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426720 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426720 SCANS=1692 67.405 13.298 69.385 14.007 71.357 8.333 79.402 24.113 81.297 78.723 82.981 13.652 83.604 12.057 90.91 12.234 91.533 14.007 93.21 49.645 95.479 23.759 105.007 48.227 105.616 23.227 107.261 100.0 109.102 21.277 119.201 13.475 121.401 7.314 133.101 7.979 135.043 11.348 144.997 7.624 147.299 19.149 157.191 8.466 159.134 60.284 160.882 48.936 161.53 27.837 170.792 8.821 172.938 43.44 173.5 8.954 187.172 12.943 198.794 15.426 END IONS BEGIN IONS TITLE=CCMSLIB00000426721 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00197-320 Indoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CNC2=C1C=CC=C2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426721 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426721 SCANS=1693 77.043 2.872 102.974 18.159 116.885 1.499 127.878 1.753 129.9 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426722 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00094-145 Citric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(O)(CC(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426722 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426722 SCANS=1694 41.397 39.08 43.355 41.954 57.245 24.138 59.203 4.418 67.159 43.103 85.078 45.402 87.059 100.0 110.958 51.724 END IONS BEGIN IONS TITLE=CCMSLIB00000426723 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00172-272 L-Isoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@H](C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426723 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426723 SCANS=1695 41.321 57.5 44.247 65.5 57.131 21.875 69.134 98.5 86.048 100.0 131.901 6.219 END IONS BEGIN IONS TITLE=CCMSLIB00000426724 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00355-568 3-Hydroxymethylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426724 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426724 SCANS=1696 54.879 31.55 55.876 16.955 69.21 24.069 71.204 22.682 71.827 22.591 73.198 21.759 77.31 63.972 77.684 100.0 79.055 74.228 79.678 46.515 81.174 37.832 93.013 36.447 98.621 71.179 99.867 18.71 103.108 21.204 103.98 30.258 104.603 55.568 105.974 80.97 106.722 28.594 107.843 16.587 116.941 19.265 119.309 39.864 121.179 19.82 122.051 58.801 122.55 34.044 127.161 21.759 127.535 23.144 135.636 43.652 146.105 25.915 149.47 23.053 161.81 15.477 END IONS BEGIN IONS TITLE=CCMSLIB00000426725 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01491-1612 Pyridoxal 5'-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426725 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426725 SCANS=1697 65.0 19.14 67.0 100.0 77.0 26.475 78.0 5.931 79.0 11.938 81.0 4.768 93.0 6.98 94.0 81.261 106.0 6.816 122.0 16.267 150.0 9.464 END IONS BEGIN IONS TITLE=CCMSLIB00000426726 PEPMASS=348.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01044-1396 2'-Deoxyguanosine 5'-monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426726 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426726 SCANS=1698 151.0 34.882 152.0 30.036 191.0 21.163 269.0 100.0 270.0 41.756 306.0 13.021 347.0 74.127 348.0 54.435 END IONS BEGIN IONS TITLE=CCMSLIB00000426727 PEPMASS=150.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00696-971 L-Methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426727 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426727 SCANS=1699 45.277 4.542 46.291 11.801 56.187 67.081 61.12 100.0 72.117 6.095 74.045 13.665 150.008 3.649 END IONS BEGIN IONS TITLE=CCMSLIB00000426728 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00752-1076 Methylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426728 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426728 SCANS=1700 51.888 100.0 55.627 99.785 57.745 68.872 60.985 22.61 64.475 64.821 65.222 84.011 65.721 78.039 82.295 37.319 84.04 39.664 90.022 21.97 93.885 31.137 104.478 36.468 105.475 30.286 106.472 67.167 110.46 45.21 END IONS BEGIN IONS TITLE=CCMSLIB00000426729 PEPMASS=746.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00221-362 NADPH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m0/s1 INCHIAUX=ACFIXJIJDZMPPO-NCHANQSKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426729 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426729 SCANS=1701 74.734 10.371 135.889 96.11 175.585 10.615 218.294 13.094 231.552 11.618 232.952 20.597 264.824 15.04 328.061 20.195 418.76 11.446 429.904 11.911 439.294 12.929 491.157 11.568 503.62 10.892 509.097 100.0 605.649 35.954 656.834 11.549 709.279 13.779 END IONS BEGIN IONS TITLE=CCMSLIB00000426731 PEPMASS=212.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01511-1618 Phosphocreatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(CC(O)=O)C(=N)NP(O)(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426731 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426731 SCANS=1703 69.0 41.463 76.0 100.0 77.0 87.309 END IONS BEGIN IONS TITLE=CCMSLIB00000426732 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00357-574 3-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)CC(O)=O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=WHBMMWSBFZVSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426732 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426732 SCANS=1704 41.255 48.485 59.07 100.0 101.496 4.659 102.292 11.061 103.041 34.697 END IONS BEGIN IONS TITLE=CCMSLIB00000426734 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00860-1214 Phenylpropionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)CCC1=CC=CC=C1 INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426734 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426734 SCANS=1706 76.314 100.0 90.361 3.6 105.222 36.709 133.133 23.101 190.034 2.314 208.025 14.715 END IONS BEGIN IONS TITLE=CCMSLIB00000426735 PEPMASS=302.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00269-470 Sphinganine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426735 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426735 SCANS=1707 55.158 26.709 55.538 22.633 57.182 15.872 57.814 11.59 59.458 17.276 60.217 100.0 60.597 63.038 67.3 29.21 67.553 25.359 68.818 25.911 69.703 22.589 71.221 14.841 71.727 12.47 81.213 30.743 81.719 22.465 82.731 21.644 83.743 12.06 95.127 23.524 95.506 23.431 97.15 10.785 109.04 14.063 254.02 29.22 254.526 19.372 END IONS BEGIN IONS TITLE=CCMSLIB00000426736 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03249-2223 Rutin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426736 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426736 SCANS=1708 57.0 5.204 67.0 5.19 69.0 5.682 70.0 17.78 71.0 24.674 84.0 33.361 85.0 24.449 86.0 8.173 128.0 6.835 138.0 4.756 156.0 4.539 220.0 4.563 221.0 5.772 302.0 78.223 303.0 100.0 304.0 27.29 507.0 14.788 564.0 9.665 565.0 15.445 610.0 31.262 611.0 89.658 612.0 14.256 END IONS BEGIN IONS TITLE=CCMSLIB00000426737 PEPMASS=243.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00273-478 Thymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426737 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426737 SCANS=1709 81.122 3.511 82.137 2.99 99.102 4.34 100.094 3.569 116.981 13.812 117.902 15.278 127.115 100.0 128.099 80.247 225.97 2.546 243.924 2.662 END IONS BEGIN IONS TITLE=CCMSLIB00000426738 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00660-900 D-Fructose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 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-ARQDHWQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426738 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426738 SCANS=1710 85.0 17.782 101.0 5.337 103.0 5.73 116.0 3.956 117.0 32.573 121.0 25.016 131.0 3.247 148.0 10.688 149.0 100.0 163.0 8.763 164.0 3.932 181.0 13.754 END IONS BEGIN IONS TITLE=CCMSLIB00000426739 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00168-267 L-Asparagine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426739 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426739 SCANS=1711 43.232 10.355 44.348 10.947 46.206 21.154 56.117 6.916 60.144 2.7 70.079 12.87 74.02 100.0 87.047 5.03 133.009 2.922 END IONS BEGIN IONS TITLE=CCMSLIB00000426740 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00338-544 2-Hydroxyestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 INCHIAUX=DILDHNKDVHLEQB-XSSYPUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426740 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426740 SCANS=1712 77.723 17.107 78.705 11.322 80.423 16.609 83.246 12.419 94.906 15.113 95.519 53.315 98.71 25.686 106.688 21.596 109.143 10.823 109.757 41.644 118.471 23.591 122.276 28.679 123.013 100.0 123.994 79.454 135.41 17.307 143.879 11.222 149.28 12.917 157.381 15.412 174.935 59.801 175.671 31.273 177.39 26.983 183.896 13.516 227.231 26.983 230.423 17.507 288.129 13.616 END IONS BEGIN IONS TITLE=CCMSLIB00000426741 PEPMASS=508.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00189-299 Inosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=HAEJPQIATWHALX-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426741 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426741 SCANS=1713 97.0 41.348 136.0 8.973 137.0 100.0 138.0 4.17 END IONS BEGIN IONS TITLE=CCMSLIB00000426742 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00575-805 DL-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCCC(N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426742 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426742 SCANS=1714 55.0 14.031 56.0 24.567 73.0 5.796 87.0 100.0 88.0 97.395 89.0 46.339 90.0 29.285 91.0 8.172 133.0 6.753 134.0 5.909 135.0 7.881 END IONS BEGIN IONS TITLE=CCMSLIB00000426743 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00639-874 Galactaric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426743 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426743 SCANS=1715 43.632 15.341 55.498 15.657 57.493 59.596 59.457 52.778 71.365 100.0 73.321 20.455 75.317 13.258 85.294 73.737 87.243 5.051 89.286 32.323 END IONS BEGIN IONS TITLE=CCMSLIB00000426744 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01238-1480 N-Acetylserotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426744 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426744 SCANS=1716 67.0 9.083 77.0 18.159 79.0 16.123 91.0 9.707 103.0 10.031 105.0 29.542 115.0 100.0 117.0 57.821 130.0 16.12 131.0 15.385 132.0 23.27 133.0 14.04 142.0 12.394 143.0 13.439 159.0 27.771 160.0 24.323 END IONS BEGIN IONS TITLE=CCMSLIB00000426745 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00955-1353 Isoferulic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=C(\C=C\C(O)=O)C=C1 INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426745 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426745 SCANS=1717 77.373 9.934 89.33 3.518 104.167 2.276 105.165 11.921 105.773 2.98 106.545 3.725 108.198 8.32 115.2 3.187 132.14 7.368 132.982 100.0 133.606 12.252 178.247 3.974 END IONS BEGIN IONS TITLE=CCMSLIB00000426746 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01852-1719 All-trans-retinoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426746 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426746 SCANS=1718 68.874 75.922 72.478 68.556 79.437 10.48 80.928 39.944 81.798 53.259 86.893 74.222 93.976 15.298 96.462 11.612 97.083 41.076 109.262 62.323 112.369 36.825 120.695 27.477 129.146 20.396 134.614 100.0 136.727 11.331 138.094 10.764 141.077 26.909 144.557 31.16 160.217 22.947 163.697 45.042 167.922 29.46 170.781 11.048 173.391 37.109 233.676 10.48 283.028 11.048 END IONS BEGIN IONS TITLE=CCMSLIB00000426747 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00455-665 Allocystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSCC(N)C(O)=O)C(O)=O 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-ROLXFIACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426747 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426747 SCANS=1719 56.253 5.839 88.089 10.681 133.989 100.0 177.012 3.316 222.975 85.446 END IONS BEGIN IONS TITLE=CCMSLIB00000426748 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01859-1733 Acetaminophen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426748 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426748 SCANS=1720 43.201 11.237 43.577 11.054 92.447 10.359 92.697 13.634 93.574 10.852 109.489 31.732 110.492 100.0 110.617 88.083 151.471 37.881 152.098 62.749 152.599 38.305 END IONS BEGIN IONS TITLE=CCMSLIB00000426749 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00508-725 Ribitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426749 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426749 SCANS=1721 43.349 6.867 57.238 25.0 69.167 34.877 71.15 36.111 73.133 8.488 99.086 100.0 117.059 31.79 135.033 25.309 152.992 9.105 END IONS BEGIN IONS TITLE=CCMSLIB00000426750 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00239-403 Pyridoxine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(CO)C(CO)=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426750 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426750 SCANS=1722 134.015 24.314 151.982 100.0 169.988 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426751 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02393-2098 N-Methyl-D-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426751 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426751 SCANS=1723 84.0 6.641 88.0 100.0 102.0 35.103 130.0 3.537 148.0 37.325 END IONS BEGIN IONS TITLE=CCMSLIB00000426752 PEPMASS=173.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00126-189 Glycerol 3-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)COP(O)(O)=O INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426752 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426752 SCANS=1724 57.0 3.402 75.0 7.095 98.0 7.376 99.0 100.0 141.0 2.276 172.0 2.934 173.0 24.309 END IONS BEGIN IONS TITLE=CCMSLIB00000426753 PEPMASS=464.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00536-760 Adenylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O INCHI=InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1 INCHIAUX=OFBHPPMPBOJXRT-DPXQIYNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426753 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426753 SCANS=1725 96.0 12.889 97.0 11.182 98.0 7.684 119.0 8.852 135.0 53.749 136.0 39.379 137.0 10.954 147.0 9.553 148.0 11.909 159.0 9.615 161.0 86.658 162.0 100.0 163.0 20.133 187.0 23.712 188.0 25.072 191.0 79.367 192.0 42.178 193.0 13.183 205.0 8.805 206.0 20.512 233.0 14.421 234.0 10.244 251.0 39.266 252.0 37.913 253.0 9.804 END IONS BEGIN IONS TITLE=CCMSLIB00000426754 PEPMASS=130.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01921-1843 1,1-Dimethylbiguanide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=N)NC(N)=N INCHI=InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) INCHIAUX=XZWYZXLIPXDOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426754 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426754 SCANS=1726 60.0 3.3202916864 85.02 4.6928652945 88.02 2.634849308 112.98 3.2084643483 130.14 100.0 130.5 8.679822347 END IONS BEGIN IONS TITLE=CCMSLIB00000426755 PEPMASS=165.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01955-1908 3-Phenylbutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) INCHIAUX=ZZEWMYILWXCRHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426755 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426755 SCANS=1727 90.0 9.435 94.0 4.921 102.0 5.107 104.0 100.0 105.0 42.955 118.0 12.276 119.0 8.313 122.0 13.995 123.0 8.715 124.0 5.119 132.0 5.353 136.0 5.575 146.0 13.408 147.0 5.264 164.0 25.635 165.0 8.362 END IONS BEGIN IONS TITLE=CCMSLIB00000426756 PEPMASS=231.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01548-1650 D-Ribose 5-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426756 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426756 SCANS=1728 69.0 19.277 73.0 25.343 85.0 14.243 97.0 100.0 98.0 9.572 99.0 22.355 END IONS BEGIN IONS TITLE=CCMSLIB00000426758 PEPMASS=142.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00224-372 O-Phosphoethanolamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCOP(O)(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426758 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426758 SCANS=1730 42.665 5.922 44.628 100.0 63.366 4.967 81.259 25.655 99.188 3.739 142.179 3.248 END IONS BEGIN IONS TITLE=CCMSLIB00000426759 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00452-660 L-Alpha-aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=QWCKQJZIFLGMSD-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426759 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426759 SCANS=1731 41.308 34.239 43.284 21.875 45.189 7.948 58.141 100.0 103.839 12.092 END IONS BEGIN IONS TITLE=CCMSLIB00000426760 PEPMASS=259.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00884-1247 Ribothymidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426760 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426760 SCANS=1732 115.026 1.163 127.019 100.0 128.315 0.977 132.999 6.528 259.001 6.806 END IONS BEGIN IONS TITLE=CCMSLIB00000426761 PEPMASS=325.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02345-2068 Heneicosanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) INCHIAUX=CKDDRHZIAZRDBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426761 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426761 SCANS=1733 307.0 1.504 324.0 3.764 325.0 100.0 326.0 11.062 END IONS BEGIN IONS TITLE=CCMSLIB00000426762 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00802-1142 Pterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=NC=CN=C2C(=O)N1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426762 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426762 SCANS=1734 67.206 7.648 68.182 4.174 69.119 19.161 79.128 5.592 92.073 43.421 94.064 20.395 96.039 18.092 118.986 100.0 121.008 48.026 146.892 16.776 163.726 13.569 END IONS BEGIN IONS TITLE=CCMSLIB00000426763 PEPMASS=171.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04980-2415 cis-4-Decenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC\C=C/CCC(O)=O INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6- INCHIAUX=XKZKQTCECFWKBN-SREVYHEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426763 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426763 SCANS=1735 71.0 19.678 72.0 16.357 110.0 15.927 113.0 32.229 134.0 16.311 141.0 35.575 142.0 100.0 152.0 18.004 170.0 81.387 END IONS BEGIN IONS TITLE=CCMSLIB00000426764 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00468-680 Biopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426764 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426764 SCANS=1736 177.696 6.029 191.971 4.461 193.915 6.569 219.934 21.471 237.943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426765 PEPMASS=85.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01184-1452 Methyl propenyl ketone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C\C(C)=O INCHI=InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ INCHIAUX=LABTWGUMFABVFG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426765 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426765 SCANS=1737 39.217 10.664 41.241 21.79 43.152 100.0 45.149 17.893 END IONS BEGIN IONS TITLE=CCMSLIB00000426767 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00341-551 2-Octenedioic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC\C=C\C(O)=O INCHI=InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+ INCHIAUX=BNTPVRGYUHJFHN-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426767 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426767 SCANS=1739 41.0 100.0 42.0 30.444 43.0 35.452 53.0 44.665 55.0 67.235 65.0 42.535 67.0 73.392 69.0 31.093 77.0 35.506 79.0 93.7 81.0 70.688 END IONS BEGIN IONS TITLE=CCMSLIB00000426768 PEPMASS=370.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05008-2441 Lansoprazole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) INCHIAUX=MJIHNNLFOKEZEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426768 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426768 SCANS=1740 106.37 31.953 107.18 49.88 118.88 53.384 135.48 50.045 135.71 100.0 151.13 32.561 203.62 31.358 233.5 71.099 234.55 38.335 END IONS BEGIN IONS TITLE=CCMSLIB00000426769 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00641-881 L-Glutamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426769 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426769 SCANS=1741 41.332 32.022 44.22 8.989 56.175 100.0 74.048 4.301 84.015 67.416 147.083 4.301 END IONS BEGIN IONS TITLE=CCMSLIB00000426770 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00626-853 Deoxycholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426770 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426770 SCANS=1742 69.201 0.816 327.293 2.295 329.301 1.044 343.308 1.708 345.308 8.628 347.3 2.655 355.299 1.542 389.628 0.996 391.316 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426771 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00022-40 3-Methoxytyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(CCN)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426771 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426771 SCANS=1743 65.191 8.283 77.136 3.05 79.213 2.485 91.096 100.0 95.07 3.05 118.985 23.645 135.951 5.836 150.92 7.53 END IONS BEGIN IONS TITLE=CCMSLIB00000426772 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01964-1911 Caffeic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C/C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426772 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426772 SCANS=1744 116.0 2.731 134.0 7.099 135.0 3.391 138.0 2.769 144.0 13.83 162.0 100.0 163.0 21.729 180.0 34.88 181.0 8.166 END IONS BEGIN IONS TITLE=CCMSLIB00000426773 PEPMASS=80.9646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00240-407 Sulfite [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([O-])=O INCHI=InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 INCHIAUX=LSNNMFCWUKXFEE-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426773 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426773 SCANS=1745 51.044 45.946 76.031 35.76 80.134 38.806 81.377 100.0 85.106 44.937 94.057 33.703 97.538 36.769 99.528 40.843 117.057 34.732 127.998 44.937 130.485 36.769 130.982 40.843 END IONS BEGIN IONS TITLE=CCMSLIB00000426774 PEPMASS=293.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00493-715 5a-Androstane-3b,17b-diol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=CBMYJHIOYJEBSB-YSZCXEEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426774 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426774 SCANS=1746 53.423 10.39 55.141 75.756 56.859 12.12 60.05 12.12 63.486 14.286 66.555 10.39 80.178 11.688 81.65 12.12 89.996 10.821 91.224 23.377 93.556 11.252 95.519 10.39 96.747 11.688 97.974 93.506 131.482 14.286 135.9 12.12 138.478 10.39 139.092 11.688 140.197 13.418 146.825 12.987 155.908 70.992 160.082 10.39 165.36 100.0 166.588 12.987 183.282 10.39 192.489 15.584 203.292 11.252 216.55 15.584 218.269 12.987 219.865 12.12 225.021 11.688 246.752 10.39 260.257 11.688 263.326 17.746 264.554 11.688 268.238 10.39 270.448 12.551 271.43 10.821 279.779 10.821 293.286 12.551 299.057 10.821 319.931 11.688 323.124 10.821 341.544 17.314 END IONS BEGIN IONS TITLE=CCMSLIB00000426775 PEPMASS=229.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00012-21 Deoxyuridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426775 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426775 SCANS=1747 41.396 21.816 43.356 74.057 45.323 70.755 53.262 16.627 69.118 26.179 70.086 100.0 71.358 15.33 73.138 48.585 81.101 16.509 95.997 57.547 99.089 16.156 113.017 81.604 117.038 14.741 END IONS BEGIN IONS TITLE=CCMSLIB00000426776 PEPMASS=324.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00095-147 Cytidine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426776 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426776 SCANS=1748 97.0 1.35 112.0 100.0 324.0 31.799 END IONS BEGIN IONS TITLE=CCMSLIB00000426777 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00490-709 Etiocholanolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-BNSUEQOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426777 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426777 SCANS=1749 55.312 17.944 55.683 50.396 66.682 45.937 67.67 32.815 68.906 22.667 78.917 35.877 81.388 44.188 81.759 14.445 85.343 21.968 90.41 50.396 90.658 57.398 91.523 27.392 92.759 15.845 93.624 44.01 95.107 36.664 104.994 99.911 106.972 30.978 116.365 29.316 117.353 59.672 117.601 19.431 118.96 100.0 120.814 18.206 127.736 20.481 131.196 19.081 132.061 18.031 132.679 37.714 133.668 72.178 134.781 23.805 144.421 29.578 144.916 19.781 146.894 15.319 148.624 16.807 157.4 15.582 157.523 23.63 171.244 23.979 173.098 15.757 185.212 14.357 END IONS BEGIN IONS TITLE=CCMSLIB00000426778 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01895-1812 Salicylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426778 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426778 SCANS=1750 53.406 19.354 54.152 20.771 54.526 30.15 56.144 27.023 57.264 25.49 57.513 19.295 64.235 15.638 65.231 100.0 65.729 26.905 67.471 16.109 68.467 14.517 71.081 11.861 81.787 15.52 83.405 21.124 93.737 13.099 97.72 11.978 98.592 33.336 111.538 18.056 120.999 24.722 END IONS BEGIN IONS TITLE=CCMSLIB00000426779 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00374-588 17-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHIAUX=DBPWSSGDRRHUNT-CEGNMAFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426779 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426779 SCANS=1751 97.09 4.185 109.051 2.334 253.075 1.033 271.1 1.227 295.156 1.174 313.191 2.897 331.289 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426781 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00177-283 L-Histidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC=N1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426781 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426781 SCANS=1753 82.849 7.059 93.043 3.088 95.041 12.059 109.974 100.0 155.903 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426782 PEPMASS=137.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00943-1336 Threonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 INCHIAUX=JPIJQSOTBSSVTP-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426782 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426782 SCANS=1754 66.967 19.897 67.964 52.888 68.587 55.906 69.709 28.128 77.435 27.825 78.058 22.465 78.681 25.409 79.554 15.896 81.423 19.068 90.894 33.866 93.387 12.273 94.259 51.607 94.633 77.503 95.755 100.0 96.502 21.785 108.716 28.204 109.837 17.708 119.185 24.201 120.182 54.245 120.68 27.75 137.256 68.746 137.755 34.167 END IONS BEGIN IONS TITLE=CCMSLIB00000426783 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00210-342 Pantothenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(CO)C(O)C(=O)NCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426783 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426783 SCANS=1755 41.366 62.162 42.459 12.782 43.279 66.667 45.277 15.09 55.306 47.748 56.36 40.541 57.336 35.811 59.186 21.171 65.188 10.191 67.147 71.171 68.818 7.77 70.059 100.0 72.159 45.946 73.478 9.347 79.098 7.995 81.112 13.851 85.047 17.117 90.05 27.027 95.078 25.676 96.257 8.953 98.005 33.108 123.909 8.671 END IONS BEGIN IONS TITLE=CCMSLIB00000426784 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02393-2100 N-Methyl-D-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426784 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426784 SCANS=1756 42.0 100.0 43.0 2.097 44.0 4.42 56.0 2.469 57.0 3.333 58.0 2.277 60.0 9.217 70.0 5.794 84.0 3.548 88.0 13.927 END IONS BEGIN IONS TITLE=CCMSLIB00000426786 PEPMASS=184.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00807-1153 3-Phosphoglyceric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(COP(O)(O)=O)C(O)=O INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426786 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426786 SCANS=1758 78.0 4.837 79.0 100.0 97.0 55.793 END IONS BEGIN IONS TITLE=CCMSLIB00000426787 PEPMASS=146.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01257-1491 Spermidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426787 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426787 SCANS=1759 72.0 100.0 84.0 29.138 112.0 4.341 END IONS BEGIN IONS TITLE=CCMSLIB00000426788 PEPMASS=89.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01873-1763 Isobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)=O INCHI=InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) INCHIAUX=KQNPFQTWMSNSAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426788 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426788 SCANS=1760 53.282 9.654 55.146 100.0 55.644 40.216 57.135 50.74 57.881 31.207 61.611 13.514 71.432 14.937 71.804 8.505 72.923 8.596 129.49 5.931 END IONS BEGIN IONS TITLE=CCMSLIB00000426789 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00883-1246 L-Valine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426789 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426789 SCANS=1761 41.274 21.127 42.398 20.423 45.121 23.592 53.244 6.866 55.227 100.0 56.335 19.102 57.162 74.648 58.434 13.116 72.013 54.93 117.994 9.947 END IONS BEGIN IONS TITLE=CCMSLIB00000426790 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01844-1697 Methylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426790 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426790 SCANS=1762 69.0 5.4381067911 87.1 100.0 115.0 75.4686896841 END IONS BEGIN IONS TITLE=CCMSLIB00000426791 PEPMASS=61.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00863-1219 Isopropyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)O INCHI=InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 INCHIAUX=KFZMGEQAYNKOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426791 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426791 SCANS=1763 15.0 46.371 59.0 52.32 60.0 100.0 61.0 65.502 END IONS BEGIN IONS TITLE=CCMSLIB00000426792 PEPMASS=157.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04812-2405 2,5-Furandicarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=C(O1)C(O)=O INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426792 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426792 SCANS=1764 39.41 100.0 54.78 17.386 67.29 34.063 68.82 19.836 94.48 25.504 94.66 33.227 END IONS BEGIN IONS TITLE=CCMSLIB00000426793 PEPMASS=177.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00828-1178 Ureidosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)N[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 INCHIAUX=HLKXYZVTANABHZ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426793 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426793 SCANS=1765 74.046 12.143 88.002 33.214 115.925 33.571 130.914 3.214 133.889 100.0 158.866 5.089 176.825 9.196 END IONS BEGIN IONS TITLE=CCMSLIB00000426794 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03134-2201 Biocytin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2 INCHI=InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 INCHIAUX=BAQMYDQNMFBZNA-MNXVOIDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426794 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426794 SCANS=1766 83.0 100.0 84.0 3.526 129.0 3.24 130.0 2.136 226.0 65.805 227.0 11.037 309.0 29.856 310.0 11.193 372.0 4.202 373.0 3.194 END IONS BEGIN IONS TITLE=CCMSLIB00000426795 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11751-2502 3-Methoxybenzenepropanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CCC(O)=O)=CC=C1 INCHI=InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) INCHIAUX=BJJQJLOZWBZEGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426795 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426795 SCANS=1767 121.08 5.7330359406 135.12 88.5554371342 163.08 100.0 163.5 3.3757287981 181.08 2.3917460037 END IONS BEGIN IONS TITLE=CCMSLIB00000426796 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01659-1673 Acetone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=O INCHI=InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INCHIAUX=CSCPPACGZOOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426796 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426796 SCANS=1768 31.0 75.617 39.0 17.61 41.0 16.662 42.0 73.75 43.0 100.0 44.0 18.163 57.0 17.872 58.0 58.638 59.0 50.278 END IONS BEGIN IONS TITLE=CCMSLIB00000426797 PEPMASS=127.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02024-1952 Imidazoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426797 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426797 SCANS=1769 81.0 100.0 82.0 8.338 127.0 1.79 END IONS BEGIN IONS TITLE=CCMSLIB00000426798 PEPMASS=243.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02327-2058 1,11-Undecanedicarboxylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426798 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426798 SCANS=1770 180.0 4.638 181.0 2.519 224.0 32.086 225.0 2.705 242.0 8.102 243.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426799 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02670-2124 Naringenin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426799 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426799 SCANS=1771 62.0 42.736 63.0 29.517 64.0 100.0 65.0 62.866 68.0 14.036 69.0 8.658 82.0 43.606 83.0 32.222 92.0 16.124 93.0 11.205 95.0 11.482 106.0 32.647 107.0 22.342 108.0 8.937 116.0 15.236 117.0 12.834 118.0 76.59 119.0 60.089 120.0 10.807 142.0 9.784 144.0 8.65 150.0 9.57 151.0 7.558 END IONS BEGIN IONS TITLE=CCMSLIB00000426800 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00251-432 Taurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS(O)(=O)=O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426800 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426800 SCANS=1772 42.362 8.929 44.259 100.0 45.414 26.471 64.135 15.966 65.103 30.252 80.977 40.966 124.034 7.038 124.869 15.336 126.009 45.798 END IONS BEGIN IONS TITLE=CCMSLIB00000426801 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00640-878 Levoglucosan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O INCHI=InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=TWNIBLMWSKIRAT-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426801 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426801 SCANS=1773 41.396 97.03 43.356 100.0 45.331 72.277 53.302 27.97 55.261 43.812 57.213 65.347 59.204 11.262 61.218 37.624 69.143 55.941 71.11 13.861 73.07 27.228 77.168 55.941 81.236 11.324 85.062 51.98 91.112 10.953 107.141 18.812 END IONS BEGIN IONS TITLE=CCMSLIB00000426802 PEPMASS=477.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04999-2431 Loperamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426802 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426802 SCANS=1774 210.0 2.688 265.0 5.959 266.0 100.0 267.0 44.346 END IONS BEGIN IONS TITLE=CCMSLIB00000426803 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00124-184 Fructose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426803 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426803 SCANS=1775 69.524 15.048 71.007 27.941 75.703 11.596 90.781 100.0 108.331 28.173 121.679 39.224 161.85 11.364 175.694 11.596 189.167 39.912 214.262 36.228 234.907 16.662 289.677 10.214 END IONS BEGIN IONS TITLE=CCMSLIB00000426804 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00650-886 D-Alpha-aminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=QWCKQJZIFLGMSD-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426804 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426804 SCANS=1776 41.332 36.735 43.299 23.469 45.204 8.036 58.164 100.0 103.855 9.056 END IONS BEGIN IONS TITLE=CCMSLIB00000426805 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00064-105 Creatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426805 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426805 SCANS=1777 44.202 12.97 90.061 94.737 131.956 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426806 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00898-1273 1-Methylhistamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CCN)=C1 INCHI=InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3 INCHIAUX=FHQDWPCFSJMNCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426806 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426806 SCANS=1778 55.125 17.299 57.36 19.592 70.144 17.299 80.943 47.756 81.687 19.529 82.556 38.325 84.418 100.0 84.79 84.968 85.659 60.562 97.451 20.484 108.747 20.611 123.394 43.169 125.008 19.083 125.877 29.788 126.621 28.704 END IONS BEGIN IONS TITLE=CCMSLIB00000426807 PEPMASS=113.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00444-649 3-Furoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=COC=C1 INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426807 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426807 SCANS=1779 67.0 81.27 94.4 46.897 94.82 100.0 112.94 82.156 END IONS BEGIN IONS TITLE=CCMSLIB00000426808 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00859-1211 Methylhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)CNC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13) INCHIAUX=XTKVNQKOTKPCKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426808 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426808 SCANS=1780 104.379 40.175 105.381 100.0 105.506 76.663 END IONS BEGIN IONS TITLE=CCMSLIB00000426809 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00557-779 L-Alloisoleucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC[C@@H](C)[C@H](N)C(O)=O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 INCHIAUX=AGPKZVBTJJNPAG-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426809 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426809 SCANS=1781 44.335 6.337 69.194 34.722 132.054 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426810 PEPMASS=387.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00871-1227 5alpha-Cholestanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=PESKGJQREUXSRR-UXIWKSIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426810 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426810 SCANS=1782 57.07 28.945 57.53 16.29 66.88 17.011 68.99 33.164 70.86 31.417 80.75 100.0 82.83 45.107 84.99 30.533 92.8 31.823 94.41 17.338 94.76 92.397 96.89 30.732 98.47 14.338 99.11 17.813 104.78 21.199 106.75 32.092 108.49 15.875 108.81 66.268 110.73 17.259 118.87 22.427 120.55 41.733 122.83 30.75 132.43 19.829 132.67 34.665 134.63 50.317 136.81 17.007 146.42 20.606 146.69 52.326 END IONS BEGIN IONS TITLE=CCMSLIB00000426811 PEPMASS=185.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01565-1652 Phosphorylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)CCOP(O)(O)=O INCHI=InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 INCHIAUX=YHHSONZFOIEMCP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426811 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426811 SCANS=1783 61.0 10.564 71.0 7.749 72.0 20.524 85.0 24.843 86.0 5.958 87.0 100.0 88.0 6.628 89.0 68.032 99.0 42.822 105.0 7.646 121.0 5.697 125.0 57.869 126.0 28.864 163.0 4.899 185.0 6.063 END IONS BEGIN IONS TITLE=CCMSLIB00000426812 PEPMASS=175.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00402-610 2-Isopropylmalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@](O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 INCHIAUX=BITYXLXUCSKTJS-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426812 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426812 SCANS=1784 45.58 9.968 59.465 23.101 69.439 27.215 71.387 37.975 85.331 100.0 87.202 4.688 113.211 25.0 115.192 69.937 175.1 6.092 END IONS BEGIN IONS TITLE=CCMSLIB00000426813 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00878-1239 Ergosterol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C INCHI=InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 INCHIAUX=DNVPQKQSNYMLRS-KQYMERMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426813 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426813 SCANS=1785 43.361 40.553 57.176 26.382 69.189 100.0 71.102 52.995 81.14 63.594 83.022 49.77 84.981 29.493 92.982 28.456 95.121 47.465 96.987 28.687 99.126 23.733 105.129 19.816 107.097 41.014 109.072 48.848 111.078 20.853 118.947 21.544 121.118 24.424 123.124 36.866 133.031 23.157 134.999 23.157 137.099 24.194 144.945 27.074 146.702 23.848 149.028 22.005 156.735 35.945 158.921 39.631 160.99 32.258 170.82 33.18 172.819 46.544 174.958 22.465 182.79 19.355 185.093 33.18 186.873 30.876 188.763 28.687 195.072 21.889 196.876 35.945 198.984 31.797 200.312 22.581 201.241 20.046 206.809 26.152 208.893 26.613 210.814 40.092 212.743 38.249 220.896 19.931 222.903 24.078 224.894 33.18 226.932 33.18 229.369 22.235 231.313 21.889 235.14 23.157 236.787 33.18 238.396 29.032 239.318 23.041 244.776 35.945 246.494 19.585 248.587 30.415 249.532 27.189 253.023 45.161 254.406 28.571 255.405 26.728 261.075 22.926 263.012 34.101 264.394 31.336 265.23 21.544 267.104 28.687 277.109 19.009 281.1 37.788 282.74 18.894 378.831 20.737 379.652 20.622 397.205 61.29 398.197 24.539 END IONS BEGIN IONS TITLE=CCMSLIB00000426814 PEPMASS=287.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00343-554 2-Hydroxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 INCHI=InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 INCHIAUX=SWINWPBPEKHUOD-JPVZDGGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426814 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426814 SCANS=1786 56.87 55.474 79.191 68.613 81.665 46.715 95.784 59.124 100.607 29.927 102.746 71.533 107.28 34.307 110.145 51.825 136.254 30.657 148.057 34.307 148.923 54.745 153.373 59.124 155.277 39.416 156.597 81.752 157.744 29.927 164.942 64.964 173.107 29.197 189.205 63.504 195.333 67.883 202.828 56.934 206.661 100.0 231.083 51.095 243.271 41.606 262.776 42.336 END IONS BEGIN IONS TITLE=CCMSLIB00000426815 PEPMASS=99.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01470-1593 Tiglic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C(/C)C(O)=O INCHI=InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ INCHIAUX=UIERETOOQGIECD-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426815 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426815 SCANS=1787 54.239 4.03 55.501 62.171 96.694 5.345 97.591 8.553 99.313 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426816 PEPMASS=746.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00221-361 NADPH [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O INCHI=InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m0/s1 INCHIAUX=ACFIXJIJDZMPPO-NCHANQSKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426816 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426816 SCANS=1788 53.622 28.38 57.304 23.144 79.885 26.637 103.571 26.637 113.513 28.38 122.963 28.38 137.201 33.622 146.038 24.887 147.02 23.144 155.121 30.13 157.453 23.144 163.959 28.38 168.5 23.144 169.605 100.0 172.674 30.13 181.88 30.13 197.715 40.608 212.2 23.144 212.691 26.637 233.928 24.887 234.664 28.38 253.201 24.887 270.757 28.38 285.857 23.144 315.199 23.144 319.865 23.144 322.443 24.887 322.811 23.144 324.039 23.144 328.582 23.144 335.457 24.887 341.473 26.637 345.77 93.015 350.804 28.38 359.153 24.887 363.696 28.38 367.993 26.637 376.343 24.887 387.393 24.887 395.006 28.38 416.739 28.38 423.001 28.38 431.105 26.637 457.136 26.637 457.628 24.887 467.205 23.144 474.818 26.637 481.94 26.637 489.431 24.887 517.428 23.144 527.989 24.887 532.532 23.144 536.093 75.543 547.145 26.637 554.267 28.38 554.758 30.13 561.267 35.373 561.512 44.101 573.055 23.144 576.494 37.115 580.915 28.38 588.405 23.144 590.124 26.637 590.247 26.637 592.212 24.887 603.141 24.887 612.229 23.144 616.404 24.887 616.527 28.38 653.49 24.887 681.734 24.887 689.47 35.373 696.838 24.887 715.013 37.115 719.311 24.887 727.416 24.887 728.644 23.144 732.451 37.115 732.573 30.13 739.45 23.144 741.047 23.144 742.643 23.144 749.888 24.887 750.011 24.887 750.134 24.887 755.169 23.144 758.73 35.373 791.885 23.144 811.901 26.637 818.778 33.622 820.006 35.373 829.461 30.13 829.829 23.144 END IONS BEGIN IONS TITLE=CCMSLIB00000426817 PEPMASS=261.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00124-185 Fructose 6-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426817 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426817 SCANS=1789 52.346 78.338 71.872 71.1 77.557 72.916 89.916 74.706 92.635 72.916 102.522 74.706 127.488 81.944 141.579 83.76 196.09 74.706 219.083 72.916 255.429 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426818 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03164-2211 Chlorogenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426818 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426818 SCANS=1790 79.0 9.37 83.0 7.949 89.0 44.491 107.0 9.844 116.0 5.235 117.0 61.299 135.0 70.236 144.0 4.954 145.0 57.662 163.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426819 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00158-245 L-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426819 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426819 SCANS=1791 91.035 3.216 118.944 9.466 122.941 17.718 135.948 100.0 146.91 13.835 164.907 95.146 181.906 30.218 END IONS BEGIN IONS TITLE=CCMSLIB00000426820 PEPMASS=171.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00318-532 3,4-Dihydroxyphenylglycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426820 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426820 SCANS=1792 56.75 22.467 57.819 21.586 60.777 18.062 69.634 33.04 70.945 37.445 72.943 22.907 81.567 27.753 86.343 83.26 89.129 100.0 92.134 16.3 92.938 28.194 95.81 19.383 97.012 30.837 98.534 24.229 100.43 21.586 110.459 35.242 127.475 21.586 129.957 40.529 131.463 14.097 140.205 15.419 152.351 14.537 186.714 13.656 END IONS BEGIN IONS TITLE=CCMSLIB00000426821 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00759-1091 Glycyl-L-leucine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C[C@H](NC(=O)CN)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426821 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426821 SCANS=1793 43.376 82.051 44.414 55.769 55.266 2.985 69.178 4.888 84.183 6.01 86.12 100.0 131.997 6.651 END IONS BEGIN IONS TITLE=CCMSLIB00000426822 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11745-2499 N-Acetyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCCC(NC(C)=O)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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426822 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426822 SCANS=1794 98.1 26.9151650298 104.1 15.8024043382 133.08 15.1117582858 144.12 99.3102985045 146.1 52.2645869622 150.12 35.153812359 174.06 100.0 192.06 73.701388697 END IONS BEGIN IONS TITLE=CCMSLIB00000426823 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01586-1657 Glucose 1-phosphate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426823 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426823 SCANS=1795 110.394 64.286 255.589 66.667 258.33 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426824 PEPMASS=258.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00982-1377 5-Methylcytidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N INCHI=InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1 INCHIAUX=ZAYHVCMSTBRABG-JXOAFFINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426824 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426824 SCANS=1796 82.958 18.95 108.155 18.593 109.207 16.849 125.931 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426825 PEPMASS=227.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00245-416 Porphobilinogen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1 INCHI=InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) INCHIAUX=QSHWIQZFGQKFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426825 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426825 SCANS=1797 94.116 52.941 106.085 38.971 107.506 5.055 118.07 13.971 120.06 5.262 122.044 100.0 133.989 5.538 136.027 13.419 140.017 25.368 148.012 15.074 149.996 32.353 152.041 6.066 164.035 18.566 166.01 12.868 181.947 35.662 209.903 10.938 END IONS BEGIN IONS TITLE=CCMSLIB00000426826 PEPMASS=163.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00543-762 Benzenebutanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) INCHIAUX=OBKXEAXTFZPCHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426826 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426826 SCANS=1798 41.659 3.519 59.469 31.933 71.384 1.956 91.314 100.0 163.165 3.02 END IONS BEGIN IONS TITLE=CCMSLIB00000426827 PEPMASS=110.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01169-1447 4-Aminophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(O)C=C1 INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426827 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426827 SCANS=1799 63.0 6.472 65.0 100.0 66.0 4.314 67.0 4.204 74.0 7.253 75.0 6.47 76.0 6.271 80.0 12.934 92.0 5.961 93.0 10.288 109.0 6.702 110.0 8.666 END IONS BEGIN IONS TITLE=CCMSLIB00000426828 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11740-2497 Turanose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 INCHIAUX=RULSWEULPANCDV-PIXUTMIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426828 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426828 SCANS=1800 69.0 9.8096631117 85.02 86.5300147524 97.02 36.3836008136 99.06 14.5680816952 109.02 5.5636893277 115.2 3.9531480807 127.02 100.0 145.08 6.7349926238 151.14 2.5622254468 240.24 7.6866765821 240.54 2.7086384192 271.14 2.8550511501 301.26 2.5622254468 302.16 16.1054173015 302.52 2.2693997436 343.2 16.1786229421 END IONS BEGIN IONS TITLE=CCMSLIB00000426829 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00422-625 2-Methylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426829 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426829 SCANS=1801 65.0 16.45 69.0 32.901 71.0 40.4 73.0 38.431 77.0 87.254 79.0 53.156 83.0 86.114 84.0 100.0 85.0 98.82 86.0 27.766 87.0 59.207 88.0 23.817 89.0 15.39 91.0 25.79 95.0 26.472 97.0 16.447 99.0 21.72 101.0 18.696 104.0 62.504 105.0 56.064 115.0 14.48 118.0 17.37 130.0 19.735 159.0 25.785 END IONS BEGIN IONS TITLE=CCMSLIB00000426830 PEPMASS=176.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00812-1163 N-Acetyl-L-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426830 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426830 SCANS=1802 43.292 100.0 46.243 16.033 56.181 4.303 60.225 4.257 70.156 36.957 74.083 51.449 88.058 25.725 98.973 6.069 134.069 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00000426831 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06483-2487 D-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426831 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426831 SCANS=1803 73.98 17.6786478708 87.96 45.006163479 116.1 73.6581503498 134.1 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426832 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00164-262 Methylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426832 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426832 SCANS=1804 30.0 16.338 31.0 37.051 32.0 100.0 33.0 38.892 END IONS BEGIN IONS TITLE=CCMSLIB00000426833 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01864-1745 2-Ketohexanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9) INCHIAUX=XNIHZNNZJHYHLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426833 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426833 SCANS=1805 68.498 25.737 68.998 100.0 69.746 59.201 89.466 11.835 89.966 17.135 98.328 11.271 98.827 23.736 END IONS BEGIN IONS TITLE=CCMSLIB00000426834 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01644-1667 D-Xylulose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 INCHIAUX=ZAQJHHRNXZUBTE-WUJLRWPWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426834 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426834 SCANS=1806 86.0 36.467 87.0 100.0 89.0 34.718 101.0 6.875 119.0 6.775 END IONS BEGIN IONS TITLE=CCMSLIB00000426835 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00033-54 Carnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426835 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426835 SCANS=1807 110.075 31.313 122.051 2.841 138.034 6.692 156.031 36.869 164.027 6.029 180.183 16.667 181.284 7.071 191.989 3.504 209.864 80.808 227.013 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426837 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00022-39 3-Methoxytyramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(CCN)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426837 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426837 SCANS=1809 91.112 4.632 95.101 1.446 119.032 5.882 151.013 100.0 168.02 4.755 END IONS BEGIN IONS TITLE=CCMSLIB00000426838 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00429-634 17a-Estradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426838 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426838 SCANS=1810 66.0 84.498 80.0 87.668 106.0 100.0 107.0 91.368 END IONS BEGIN IONS TITLE=CCMSLIB00000426839 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03449-2317 Beta-D-Galactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 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-FPRJBGLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426839 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426839 SCANS=1811 55.0 27.147 98.0 15.773 99.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426840 PEPMASS=349.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00175-279 Inosinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426840 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426840 SCANS=1812 66.153 16.203 77.349 10.645 88.797 16.203 96.345 10.185 107.164 13.424 118.234 10.185 125.154 10.185 129.809 12.5 141.258 11.108 143.648 11.572 148.051 10.645 150.316 10.645 162.017 11.108 171.076 13.888 175.228 10.645 179.883 100.0 184.287 12.036 200.644 75.924 210.711 11.572 223.042 11.108 234.368 10.185 243.428 10.645 243.554 12.036 245.693 10.645 248.084 11.108 249.217 10.645 252.74 12.036 254.628 10.645 268.597 18.518 289.11 10.185 311.638 11.108 316.295 11.572 316.421 11.572 339.328 12.036 350.404 11.108 351.915 19.906 391.691 15.275 430.212 11.572 439.402 13.424 439.653 11.572 450.732 10.185 457.404 11.108 457.656 11.108 END IONS BEGIN IONS TITLE=CCMSLIB00000426841 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01266-1498 L-Sorbose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 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-BGPJRJDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426841 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426841 SCANS=1813 85.0 15.355 93.0 3.072 101.0 3.263 103.0 3.512 105.0 4.048 116.0 4.034 117.0 34.883 121.0 26.875 131.0 3.75 148.0 14.789 149.0 100.0 163.0 7.608 181.0 8.655 END IONS BEGIN IONS TITLE=CCMSLIB00000426842 PEPMASS=302.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00269-469 Sphinganine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426842 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426842 SCANS=1814 53.893 10.099 61.103 10.099 62.494 16.039 65.529 10.889 68.439 14.057 69.703 24.751 74.383 13.661 78.684 10.099 80.328 11.284 81.719 12.476 83.237 14.452 87.664 10.099 95.253 11.284 100.313 16.039 102.463 10.889 102.589 10.099 119.792 13.661 121.69 10.889 124.472 14.452 128.9 11.284 130.165 12.476 133.201 14.452 133.707 12.075 134.718 10.494 136.11 16.829 139.019 13.266 148.127 10.494 151.29 39.799 153.061 11.284 155.338 10.889 155.97 10.494 161.663 10.494 177.223 70.695 178.741 12.871 180.259 13.266 183.169 14.057 186.079 17.62 192.025 10.099 197.971 10.099 201.387 15.248 203.79 16.829 210.116 10.889 215.81 11.68 224.413 16.434 224.539 12.871 228.209 10.889 229.727 11.284 230.359 11.284 233.143 11.284 236.18 12.075 241.494 10.494 241.62 20.793 244.024 71.486 253.893 10.494 256.804 12.075 258.195 10.889 259.714 14.057 260.853 100.0 262.624 11.284 265.661 12.476 271.608 17.224 277.429 14.452 277.555 12.075 290.082 10.889 299.447 11.68 301.598 23.164 302.61 33.068 312.86 15.643 314.252 10.494 END IONS BEGIN IONS TITLE=CCMSLIB00000426843 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00272-477 Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426843 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426843 SCANS=1815 42.662 100.0 43.862 4.204 44.89 2.111 60.473 2.865 70.355 37.5 81.251 11.31 88.258 23.363 99.173 7.292 END IONS BEGIN IONS TITLE=CCMSLIB00000426844 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01138-1430 N-Acetylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426844 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426844 SCANS=1816 79.473 33.334 86.015 14.425 102.623 16.611 107.404 34.098 108.41 13.66 110.549 18.797 112.94 10.929 114.576 19.891 128.038 27.431 130.303 15.629 130.807 17.924 133.826 41.421 142.886 30.164 145.151 19.016 145.528 10.82 148.296 51.367 148.8 46.558 149.555 24.698 162.389 25.354 162.893 12.13 163.522 10.929 171.701 100.0 173.085 12.13 187.053 16.611 189.444 42.515 190.199 77.814 190.702 58.36 END IONS BEGIN IONS TITLE=CCMSLIB00000426845 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00016-29 Deoxycorticosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 INCHIAUX=ZESRJSPZRDMNHY-YFWFAHHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426845 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426845 SCANS=1817 79.261 2.929 81.288 5.126 83.245 5.465 93.249 2.694 95.292 4.027 97.218 100.0 105.164 1.935 107.216 3.478 109.173 85.356 119.172 2.563 121.122 2.484 123.157 7.741 131.122 2.327 133.095 2.537 135.084 2.04 143.065 1.987 145.117 3.609 147.138 2.327 157.07 2.406 159.099 3.033 163.078 2.223 171.077 2.929 173.004 1.857 177.031 1.961 185.046 1.961 331.117 2.04 END IONS BEGIN IONS TITLE=CCMSLIB00000426847 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01851-1714 L-Arabitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)C(O)[C@@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426847 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426847 SCANS=1819 56.0 26.514 57.0 15.15 68.0 44.592 69.0 16.978 70.0 24.761 71.0 10.369 72.0 9.356 88.0 13.197 90.0 16.986 91.0 9.033 92.0 28.48 93.0 12.713 98.0 34.405 99.0 13.795 102.0 11.869 106.0 19.2 107.0 9.977 108.0 11.009 116.0 32.023 117.0 11.296 120.0 100.0 121.0 41.693 124.0 9.993 134.0 56.83 135.0 21.827 152.0 45.15 153.0 16.877 END IONS BEGIN IONS TITLE=CCMSLIB00000426848 PEPMASS=44.9851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02786-2132 Nitrite [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]N=O INCHI=InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 INCHIAUX=IOVCWXUNBOPUCH-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426848 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426848 SCANS=1820 43.0 32.309 44.0 79.95 45.0 100.0 46.0 42.838 END IONS BEGIN IONS TITLE=CCMSLIB00000426850 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00286-484 Uridine diphosphate glucose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426850 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426850 SCANS=1822 80.107 45.759 103.0 45.759 118.052 66.09 123.617 45.759 155.241 43.504 167.006 100.0 232.411 52.541 241.015 50.27 273.911 45.759 285.805 45.759 297.32 52.541 309.468 45.759 315.035 48.015 320.983 48.015 326.677 54.797 332.625 68.361 335.409 61.579 335.535 50.27 374.133 43.504 385.776 48.015 391.471 54.797 395.901 61.579 415.138 50.27 422.858 52.541 426.655 50.27 429.946 45.759 438.806 48.015 462.221 45.759 497.789 52.541 523.864 45.759 580.068 50.27 END IONS BEGIN IONS TITLE=CCMSLIB00000426851 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01494-1613 Acetylphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6) INCHIAUX=LIPOUNRJVLNBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426851 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426851 SCANS=1823 76.0 100.0 77.0 52.78 78.0 2.869 140.0 14.357 141.0 5.775 END IONS BEGIN IONS TITLE=CCMSLIB00000426852 PEPMASS=537.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00561-782 B-Carotene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C INCHI=InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHIAUX=OENHQHLEOONYIE-JLTXGRSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426852 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426852 SCANS=1824 63.188 12.434 69.648 10.127 74.766 10.127 76.473 11.663 79.154 13.199 81.957 15.505 89.635 10.898 94.145 13.199 94.511 10.898 104.017 10.127 106.089 11.663 106.211 11.663 106.333 11.663 106.699 11.663 110.111 10.898 112.793 10.127 121.569 12.434 130.588 10.898 137.049 10.898 139.73 11.663 155.211 10.898 155.698 12.434 167.401 10.127 167.888 13.969 169.107 11.663 170.57 10.127 180.078 15.505 181.663 36.243 191.415 100.0 192.025 11.663 192.147 11.663 204.825 10.898 207.995 34.707 210.189 10.898 216.406 14.735 216.894 15.505 219.698 10.898 219.82 10.898 222.502 12.434 229.695 10.898 231.889 11.663 234.45 11.663 234.693 19.348 239.448 11.663 239.57 13.969 240.789 11.663 246.763 10.898 252.25 13.969 253.225 11.663 259.321 13.969 259.565 12.434 265.417 12.434 269.928 10.127 274.318 10.898 277.488 10.127 277.61 12.434 280.414 10.127 281.877 11.663 284.194 10.127 284.804 10.898 287.73 10.898 290.778 10.127 295.777 13.969 299.801 14.735 301.874 12.434 314.555 10.127 317.725 11.663 320.164 11.663 320.53 10.898 326.627 11.663 329.431 12.434 329.553 13.199 332.358 11.663 335.406 13.199 347.601 10.898 356.99 10.127 359.673 15.505 363.453 10.127 364.673 12.434 370.16 10.127 387.843 10.127 390.648 13.969 393.697 10.127 400.404 17.041 400.526 13.199 415.405 13.199 418.21 20.884 421.503 10.898 424.186 11.663 424.308 11.663 426.381 12.434 427.113 12.434 430.284 10.898 433.577 10.898 454.067 13.969 455.286 10.127 461.019 10.898 465.044 13.969 470.532 20.113 473.459 10.898 478.094 13.199 480.899 12.434 485.412 12.434 485.534 10.898 492.608 10.898 497.487 10.127 497.609 11.663 501.39 13.199 501.512 10.127 503.586 13.199 510.172 13.199 510.294 13.199 513.466 13.969 513.588 16.271 519.198 11.663 521.272 11.663 525.663 10.898 528.346 12.434 528.59 10.898 531.03 11.663 536.763 71.578 542.252 10.127 551.034 12.434 561.036 13.969 562.622 10.127 565.306 10.127 566.647 10.898 572.502 10.127 580.309 12.434 592.385 10.898 592.507 10.898 595.435 12.434 595.679 15.505 END IONS BEGIN IONS TITLE=CCMSLIB00000426853 PEPMASS=163.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01934-1879 L(-)-Nicotine pestanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426853 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426853 SCANS=1825 80.0 26.777 84.0 38.521 92.0 6.833 106.0 27.599 115.0 5.319 117.0 84.561 120.0 12.275 130.0 100.0 132.0 47.146 163.0 12.988 END IONS BEGIN IONS TITLE=CCMSLIB00000426854 PEPMASS=665.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00902-1281 NAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426854 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426854 SCANS=1826 96.0 2.476 97.0 8.341 135.0 16.224 136.0 100.0 216.0 1.861 232.0 37.422 250.0 3.204 348.0 6.871 427.0 12.202 428.0 56.044 429.0 7.319 443.0 2.829 444.0 4.05 523.0 2.779 524.0 10.522 525.0 1.47 541.0 1.802 542.0 2.677 END IONS BEGIN IONS TITLE=CCMSLIB00000426855 PEPMASS=169.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01431-1575 Pyridoxamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(CN)=C(CO)C=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426855 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426855 SCANS=1827 77.151 8.953 79.127 14.696 81.039 7.601 106.07 12.331 123.645 8.15 133.999 100.0 151.832 20.946 END IONS BEGIN IONS TITLE=CCMSLIB00000426856 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00958-1361 trans-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C/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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426856 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426856 SCANS=1828 41.37 100.0 85.035 51.923 128.863 3.149 END IONS BEGIN IONS TITLE=CCMSLIB00000426857 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01904-1824 3-Nitrotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426857 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426857 SCANS=1829 62.0 41.203 63.0 24.427 64.0 45.879 65.0 45.174 76.0 18.361 77.0 41.624 78.0 88.602 79.0 52.057 80.0 18.809 89.0 100.0 90.0 80.999 91.0 25.902 92.0 14.903 93.0 22.046 103.0 60.091 104.0 61.272 105.0 68.996 106.0 51.154 107.0 31.53 116.0 23.844 117.0 30.174 118.0 18.269 119.0 21.408 120.0 18.148 121.0 31.958 133.0 20.813 134.0 29.59 END IONS BEGIN IONS TITLE=CCMSLIB00000426858 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00783-1118 Propionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)NCC(O)=O INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426858 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426858 SCANS=1830 44.649 3.926 55.555 6.49 57.495 100.0 58.804 7.131 59.716 2.965 76.345 21.154 86.306 3.486 87.311 4.868 132.261 3.986 END IONS BEGIN IONS TITLE=CCMSLIB00000426859 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00423-627 3,4-Dihydroxyhydrocinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426859 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426859 SCANS=1831 65.0 67.506 66.0 24.768 67.0 12.485 77.0 11.609 79.0 10.881 89.0 20.014 91.0 30.471 92.0 16.732 93.0 100.0 94.0 33.976 95.0 53.945 103.0 12.267 107.0 9.88 109.0 8.182 111.0 10.652 113.0 12.612 119.0 9.889 137.0 10.88 END IONS BEGIN IONS TITLE=CCMSLIB00000426860 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00194-315 Anserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426860 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426860 SCANS=1832 51.629 10.663 59.898 12.054 63.156 11.362 64.785 25.209 67.917 10.663 68.543 21.398 70.673 73.342 72.553 10.663 80.196 12.746 83.078 10.663 95.357 96.195 96.485 85.112 96.86 100.0 98.239 11.362 100.494 27.286 101.622 12.397 102.75 15.167 107.386 12.397 107.511 10.663 108.388 10.663 109.265 20.013 109.516 41.482 114.653 11.362 116.783 14.131 119.164 96.195 120.292 13.09 126.056 14.474 126.181 14.474 128.437 14.131 130.818 10.663 132.071 14.131 133.199 11.705 136.582 10.663 137.71 14.823 139.589 10.663 143.599 13.439 147.484 11.705 147.86 17.244 151.243 11.012 156.506 10.663 161.143 14.131 168.161 12.397 171.67 11.012 175.178 12.746 179.69 13.439 186.708 10.663 188.588 13.439 191.345 12.054 192.598 11.012 196.107 11.705 207.763 12.397 212.274 11.012 217.037 11.012 228.693 11.012 233.33 13.782 238.344 15.859 239.221 12.397 242.981 13.09 244.987 13.439 246.115 10.663 247.368 11.362 249.75 13.09 250.752 12.397 252.006 15.516 254.387 14.131 256.643 16.9 258.649 12.054 END IONS BEGIN IONS TITLE=CCMSLIB00000426861 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00467-678 Nutriacholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 INCHIAUX=DXOCDBGWDZAYRQ-QPVZPPSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426861 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426861 SCANS=1833 57.083 11.767 79.665 12.439 80.892 48.489 81.506 24.85 83.224 24.85 83.592 15.439 84.942 15.49 95.006 26.402 95.62 15.542 98.934 15.025 100.652 29.714 105.439 29.869 107.034 21.438 107.648 13.577 108.875 13.008 109.735 12.128 116.608 16.37 121.395 13.473 127.532 15.387 132.932 37.369 134.405 12.956 134.896 18.955 135.633 100.0 139.438 16.989 142.629 25.473 144.593 27.592 146.802 60.385 148.766 15.49 150.976 15.904 158.831 40.367 161.532 15.128 163.005 13.318 165.337 12.594 170.247 11.922 170.984 22.006 173.316 43.161 173.561 17.61 176.63 11.456 181.049 29.455 182.031 21.076 184.486 16.886 184.732 15.18 187.31 23.663 187.555 17.868 190.501 13.318 197.499 26.661 198.235 15.49 198.972 32.867 199.586 12.077 200.813 39.541 213.212 16.266 215.422 12.853 217.018 27.542 222.297 22.523 222.665 22.058 225.12 16.318 227.207 49.626 229.54 15.801 231.013 12.542 231.75 26.093 237.151 23.816 240.343 37.213 241.448 30.748 241.694 15.904 242.553 25.059 245.132 32.144 253.603 12.645 259.128 28.885 263.179 14.714 267.231 16.318 269.564 19.472 291.664 57.54 293.015 19.317 294.734 16.37 309.714 12.128 319.292 70.155 336.851 48.489 355.149 44.092 355.763 27.23 END IONS BEGIN IONS TITLE=CCMSLIB00000426862 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60268-1977 N-Acetylputrescinium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426862 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426862 SCANS=1834 70.0 2.323 72.0 100.0 114.0 4.095 130.0 2.349 131.0 5.066 END IONS BEGIN IONS TITLE=CCMSLIB00000426864 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00130-197 Homogentisic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=C(O)C=CC(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426864 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426864 SCANS=1836 113.0 12.251 123.0 100.0 137.0 12.277 151.0 20.06 169.0 24.765 END IONS BEGIN IONS TITLE=CCMSLIB00000426865 PEPMASS=409.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00364-579 3a,6a,7b-Trihydroxy-5b-cholanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@H](O)[C@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 INCHIAUX=DKPMWHFRUGMUKF-NTPBNISXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426865 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426865 SCANS=1837 373.27 9.505 391.23 11.76 408.93 100.0 409.67 34.252 END IONS BEGIN IONS TITLE=CCMSLIB00000426866 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00568-796 D-Arabitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC(O)C(O)C(O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 INCHIAUX=HEBKCHPVOIAQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426866 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426866 SCANS=1838 61.0 100.0 69.0 76.631 71.0 18.614 73.0 48.092 75.0 33.178 89.0 22.92 END IONS BEGIN IONS TITLE=CCMSLIB00000426868 PEPMASS=118.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00532-752 Acetylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426868 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426868 SCANS=1840 43.291 9.314 48.28 3.015 72.116 4.608 76.074 100.0 117.939 8.431 END IONS BEGIN IONS TITLE=CCMSLIB00000426869 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00779-1107 Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426869 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426869 SCANS=1841 55.548 9.919 58.323 23.933 68.667 27.336 69.55 21.503 71.947 45.321 77.245 13.969 81.282 10.405 82.922 39.245 84.058 100.0 85.319 19.154 85.571 9.108 94.528 18.101 97.682 15.023 103.359 39.569 108.153 16.643 121.778 17.048 123.418 10.485 124.553 42.729 126.067 7.731 126.698 51.478 138.683 13.806 149.029 9.756 152.183 16.561 166.692 15.023 167.576 25.716 END IONS BEGIN IONS TITLE=CCMSLIB00000426871 PEPMASS=355.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01160-1439 Tricosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426871 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426871 SCANS=1843 106.0 38.641 107.0 12.981 174.0 7.339 218.0 52.665 219.0 29.006 270.0 19.201 271.0 11.375 286.0 53.277 287.0 21.354 322.0 8.124 336.0 6.881 337.0 6.084 354.0 100.0 355.0 61.843 END IONS BEGIN IONS TITLE=CCMSLIB00000426872 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00020-33 p-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426872 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426872 SCANS=1844 79.408 3.276 107.292 100.0 151.209 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426873 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00068-108 Epinephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC[C@H](O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426873 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426873 SCANS=1845 57.288 1.446 107.018 2.23 134.951 3.529 147.982 1.489 150.949 1.415 165.948 100.0 183.946 10.098 END IONS BEGIN IONS TITLE=CCMSLIB00000426874 PEPMASS=72.0449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04296-2381 Acrylamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C=C INCHI=InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INCHIAUX=HRPVXLWXLXDGHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426874 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426874 SCANS=1846 44.15 100.0 54.1 55.019 55.31 63.31 71.93 95.134 END IONS BEGIN IONS TITLE=CCMSLIB00000426875 PEPMASS=141.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02820-2141 Methylimidazoleacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC(CC(O)=O)=C1 INCHI=InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) INCHIAUX=ZHCKPJGJQOPTLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426875 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426875 SCANS=1847 42.0 9.542 54.0 8.948 68.0 25.0 95.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426876 PEPMASS=287.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00305-519 Vitamin A [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C INCHI=InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ INCHIAUX=FPIPGXGPPPQFEQ-OVSJKPMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426876 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426876 SCANS=1848 95.146 4.25 109.191 1.875 113.032 3.05 121.066 4.25 122.916 2.225 124.977 2.338 133.042 3.037 135.08 2.65 136.892 1.788 147.096 1.612 148.978 1.962 163.157 1.987 167.061 1.987 185.099 1.688 191.041 2.05 203.004 8.8 212.843 1.962 226.939 2.063 245.025 7.1 269.048 5.55 287.184 100.0 288.433 9.6 END IONS BEGIN IONS TITLE=CCMSLIB00000426877 PEPMASS=623.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00658-897 CE(16:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 INCHI=InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 INCHIAUX=HODJWNWCVNUPAQ-FSAOOAOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426877 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426877 SCANS=1849 591.0 19.395 622.0 79.522 623.0 100.0 624.0 22.22 END IONS BEGIN IONS TITLE=CCMSLIB00000426878 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01906-1827 2-Aminoisobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(N)C(O)=O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426878 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426878 SCANS=1850 71.0 8.473 73.0 45.265 85.0 15.233 86.0 37.881 100.0 7.402 101.0 10.416 102.0 20.743 103.0 48.632 104.0 100.0 105.0 18.688 END IONS BEGIN IONS TITLE=CCMSLIB00000426879 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01871-1761 Epicatechin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426879 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426879 SCANS=1851 55.436 62.791 66.682 42.059 67.67 39.756 68.659 20.265 69.648 26.29 82.872 36.742 90.781 14.949 92.635 26.112 94.242 40.466 104.871 36.742 107.095 31.782 110.803 16.188 111.545 21.859 115.623 82.808 118.466 29.3 118.713 32.314 119.578 44.894 123.162 44.187 123.657 23.276 138.859 100.0 143.309 24.34 160.737 42.591 265.938 22.215 290.048 23.454 END IONS BEGIN IONS TITLE=CCMSLIB00000426880 PEPMASS=345.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02928-2171 Maltitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426880 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426880 SCANS=1852 43.0 5.414 55.0 7.952 57.0 9.641 61.0 10.506 69.0 100.0 71.0 5.834 73.0 5.212 81.0 7.705 83.0 32.942 85.0 29.555 86.0 6.349 87.0 15.877 91.0 9.796 99.0 13.231 103.0 11.249 111.0 27.659 129.0 40.514 147.0 33.773 165.0 13.842 183.0 15.462 END IONS BEGIN IONS TITLE=CCMSLIB00000426881 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00403-614 2-Hydroxyadenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(O)=NC2=C1NC=N2 INCHI=InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=DRAVOWXCEBXPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426881 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426881 SCANS=1853 40.0 9.611 43.0 16.517 52.0 27.119 53.0 31.987 54.0 41.466 55.0 38.711 56.0 19.506 64.0 21.444 65.0 11.061 66.0 17.14 68.0 14.269 79.0 36.029 80.0 100.0 81.0 56.741 82.0 12.34 91.0 20.409 92.0 11.465 106.0 40.216 107.0 22.843 108.0 15.464 133.0 9.391 134.0 32.669 135.0 14.232 151.0 15.884 END IONS BEGIN IONS TITLE=CCMSLIB00000426882 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00720-1013 Levulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)CCC(O)=O INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426882 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426882 SCANS=1854 41.235 60.55 43.233 30.275 55.195 8.142 69.196 13.933 70.468 17.661 71.186 41.514 112.101 9.346 113.006 18.578 113.873 40.826 115.005 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426883 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00296-504 Uridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426883 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426883 SCANS=1855 113.015 100.0 114.998 1.365 133.002 6.5 208.93 2.281 244.955 4.167 END IONS BEGIN IONS TITLE=CCMSLIB00000426884 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02199-2026 Desaminotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) INCHIAUX=NMHMNPHRMNGLLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426884 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426884 SCANS=1856 73.0 50.78 75.0 9.323 77.0 51.668 79.0 15.545 85.0 19.063 87.0 29.866 89.0 100.0 91.0 56.934 93.0 13.678 99.0 15.789 103.0 49.206 105.0 36.172 107.0 40.827 108.0 9.386 117.0 21.989 121.0 13.9 134.0 14.485 135.0 15.432 END IONS BEGIN IONS TITLE=CCMSLIB00000426885 PEPMASS=151.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00764-1099 Hydrocinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=CC=C1 INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426885 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426885 SCANS=1857 64.0 32.584 65.0 19.723 78.0 22.599 86.0 39.153 88.0 18.354 90.0 100.0 91.0 39.103 105.0 16.163 118.0 18.89 END IONS BEGIN IONS TITLE=CCMSLIB00000426886 PEPMASS=334.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB04122-2369 Selenocystine [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C[Se][Se]CC(N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) INCHIAUX=JULROCUWKLNBSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426886 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426886 SCANS=1858 80.0 13.095 81.0 6.521 159.0 8.282 160.0 100.0 161.0 22.099 END IONS BEGIN IONS TITLE=CCMSLIB00000426887 PEPMASS=134.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04094-2360 Indoxyl [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H INCHIAUX=PCKPVGOLPKLUHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426887 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426887 SCANS=1859 51.0 26.765 63.0 5.417 77.0 100.0 79.0 19.044 89.0 15.748 90.0 5.151 104.0 6.804 105.0 5.615 END IONS BEGIN IONS TITLE=CCMSLIB00000426888 PEPMASS=133.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02001-1937 Dimethylmalonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(C(O)=O)C(O)=O INCHI=InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) INCHIAUX=OREAFAJWWJHCOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426888 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426888 SCANS=1860 62.0 6.432 63.0 35.944 69.0 27.756 71.0 8.792 72.0 100.0 73.0 57.635 86.0 11.047 87.0 52.054 88.0 7.139 114.0 7.543 115.0 10.486 133.0 13.846 END IONS BEGIN IONS TITLE=CCMSLIB00000426891 PEPMASS=155.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05812-2459 Geraniol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)=CCC\C(C)=C/CO INCHI=InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- INCHIAUX=GLZPCOQZEFWAFX-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426891 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426891 SCANS=1863 67.02 12.5200797859 77.04 12.189361548 79.02 52.7355197187 81.06 100.0 93.06 6.8789574498 95.1 25.1157541987 END IONS BEGIN IONS TITLE=CCMSLIB00000426892 PEPMASS=299.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01107-1426 7-Methylguanosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 INCHI=InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426892 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426892 SCANS=1864 96.135 4.0 106.971 5.071 123.944 41.143 148.928 100.0 165.942 98.286 END IONS BEGIN IONS TITLE=CCMSLIB00000426893 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01218-1469 Coumarin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1OC2=CC=CC=C2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426893 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426893 SCANS=1865 91.0 3.822 103.0 13.401 147.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426894 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00157-242 Hypoxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=NC=NC2=C1NC=N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426894 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426894 SCANS=1866 94.04 1.863 109.972 2.647 118.981 2.917 136.92 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426895 PEPMASS=397.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02356-2076 Hexacosanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) INCHIAUX=XMHIUKTWLZUKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426895 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426895 SCANS=1867 105.71 45.41 158.7 56.201 226.28 34.766 270.2 31.512 310.46 52.79 312.28 36.719 338.85 40.967 347.05 42.969 356.45 100.0 357.05 85.228 376.5 32.666 380.19 36.72 388.7 50.367 396.99 82.061 397.74 46.467 END IONS BEGIN IONS TITLE=CCMSLIB00000426896 PEPMASS=118.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01368-1534 3-Mercaptopyruvic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CS INCHI=InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) INCHIAUX=OJOLFAIGOXZBCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426896 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426896 SCANS=1868 33.0 100.0 47.0 26.042 75.0 72.504 118.0 7.196 119.0 45.555 END IONS BEGIN IONS TITLE=CCMSLIB00000426897 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00669-918 Ortho-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=CC=C1O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426897 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426897 SCANS=1869 92.285 4.167 107.261 6.924 108.212 2.696 121.203 13.725 136.193 100.0 151.17 48.529 151.825 3.554 END IONS BEGIN IONS TITLE=CCMSLIB00000426898 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00491-710 3-Methyl-2-oxovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426898 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426898 SCANS=1870 87.0 32.974 90.0 41.72 91.0 35.531 99.0 100.0 131.0 89.683 END IONS BEGIN IONS TITLE=CCMSLIB00000426899 PEPMASS=177.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00828-1180 Ureidosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)N[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 INCHIAUX=HLKXYZVTANABHZ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426899 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426899 SCANS=1871 43.256 63.889 44.418 9.549 46.206 34.954 56.156 8.391 70.08 60.185 74.022 100.0 87.986 28.241 98.946 4.745 END IONS BEGIN IONS TITLE=CCMSLIB00000426900 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04815-2410 4-Hydroxy-3-methylbenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426900 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426900 SCANS=1872 65.0 42.396 66.0 7.684 77.0 65.823 79.0 74.884 81.0 32.711 91.0 68.962 93.0 13.483 94.0 100.0 107.0 51.339 109.0 22.23 135.0 16.233 END IONS BEGIN IONS TITLE=CCMSLIB00000426902 PEPMASS=269.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02350-2073 Octadecanol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCO INCHI=InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 INCHIAUX=GLDOVTGHNKAZLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426902 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426902 SCANS=1874 167.0 44.491 268.0 24.121 269.0 100.0 270.0 40.446 END IONS BEGIN IONS TITLE=CCMSLIB00000426903 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00118-169 Homovanillic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)=O)=CC=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426903 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426903 SCANS=1875 77.371 54.124 94.255 26.031 105.272 12.178 107.112 5.541 108.079 5.799 122.045 100.0 122.598 7.603 137.097 26.546 END IONS BEGIN IONS TITLE=CCMSLIB00000426904 PEPMASS=166.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00897-1270 7-Methylguanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N=C(N)N2 INCHI=InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) INCHIAUX=FZWGECJQACGGTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426904 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426904 SCANS=1876 67.1 54.171 67.54 9.162 68.96 100.0 79.01 29.621 94.21 10.832 END IONS BEGIN IONS TITLE=CCMSLIB00000426905 PEPMASS=219.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00350-562 3-Hydroxysebacic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15) INCHIAUX=OQYZCCKCJQWHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426905 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426905 SCANS=1877 67.0 53.975 69.0 20.69 71.0 14.012 79.0 13.053 81.0 21.174 91.0 100.0 93.0 50.088 95.0 90.011 109.0 31.916 119.0 83.787 137.0 34.606 147.0 19.098 203.0 16.459 END IONS BEGIN IONS TITLE=CCMSLIB00000426906 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00034-59 Adenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC2=C1NC=N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426906 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426906 SCANS=1878 40.341 18.148 55.2 28.704 65.127 100.0 67.102 38.704 77.061 8.241 82.056 6.065 92.008 71.111 118.861 40.37 135.802 26.111 END IONS BEGIN IONS TITLE=CCMSLIB00000426907 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00397-605 2-Pyrocatechuic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC(O)=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426907 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426907 SCANS=1879 41.629 12.5 53.486 31.971 63.389 4.387 65.353 25.481 80.448 7.933 81.446 6.43 91.205 24.519 108.192 100.0 109.502 21.875 152.873 12.019 END IONS BEGIN IONS TITLE=CCMSLIB00000426908 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01856-1723 Protocatechuic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(O)=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426908 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426908 SCANS=1880 108.889 15.431 113.407 53.522 114.285 100.0 114.536 47.916 136.499 22.35 136.876 17.753 154.447 11.029 155.451 32.825 155.577 24.099 END IONS BEGIN IONS TITLE=CCMSLIB00000426910 PEPMASS=170.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00439-638 2-Furoylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CO1 INCHI=InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) INCHIAUX=KSPQDMRTZZYQLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426910 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426910 SCANS=1882 95.062 91.045 124.021 100.0 151.982 26.306 169.972 22.575 END IONS BEGIN IONS TITLE=CCMSLIB00000426911 PEPMASS=118.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00128-196 Guanidoacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)NCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426911 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426911 SCANS=1883 43.283 100.0 44.399 42.169 55.213 21.285 59.187 4.342 72.053 20.482 73.271 10.341 116.737 5.095 117.963 20.482 END IONS BEGIN IONS TITLE=CCMSLIB00000426912 PEPMASS=44.9851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02786-2133 Nitrite [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]N=O INCHI=InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 INCHIAUX=IOVCWXUNBOPUCH-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426912 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426912 SCANS=1884 42.0 19.887 43.0 38.111 44.0 100.0 45.0 87.189 46.0 36.028 END IONS BEGIN IONS TITLE=CCMSLIB00000426913 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00866-1221 N-Acetyl-L-tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426913 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426913 SCANS=1885 91.095 29.449 95.069 4.184 118.975 25.847 122.996 21.822 136.004 100.0 146.966 6.621 164.956 8.686 END IONS BEGIN IONS TITLE=CCMSLIB00000426914 PEPMASS=281.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01848-1706 Imipramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426914 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426914 SCANS=1886 57.473 6.208 58.332 39.464 58.577 36.061 85.455 24.059 86.314 100.0 86.56 88.63 208.08 15.875 208.571 9.802 END IONS BEGIN IONS TITLE=CCMSLIB00000426915 PEPMASS=176.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00904-1288 Citrulline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCNC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426915 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426915 SCANS=1887 41.328 2.026 43.295 12.891 68.137 3.548 70.104 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426916 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00896-1266 Taurodeoxycholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426916 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426916 SCANS=1888 57.214 5.71 104.265 20.052 107.553 5.443 109.324 32.27 126.274 77.95 126.527 65.735 135.634 100.0 161.566 41.301 170.421 7.57 176.999 5.443 184.21 5.975 187.499 22.177 201.668 5.443 211.157 33.332 226.465 24.303 231.146 40.239 242.786 85.126 268.471 25.63 271.254 6.507 284.413 5.443 286.565 20.584 297.067 6.772 316.301 27.754 372.867 5.975 409.822 5.178 463.234 16.069 463.993 10.226 464.5 97.073 466.904 6.24 540.573 6.507 552.219 5.975 566.65 5.71 END IONS BEGIN IONS TITLE=CCMSLIB00000426918 PEPMASS=160.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00678-941 Isovalerylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(=O)NCC(O)=O INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426918 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426918 SCANS=1890 41.651 91.057 43.63 16.667 55.534 3.074 57.505 100.0 73.348 5.335 76.309 8.638 85.32 10.01 END IONS BEGIN IONS TITLE=CCMSLIB00000426919 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00893-1257 Suberic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426919 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426919 SCANS=1891 54.246 4.73 57.226 60.135 67.178 13.345 81.056 17.568 83.092 100.0 109.035 29.561 111.017 50.676 154.9 5.363 172.838 9.628 END IONS BEGIN IONS TITLE=CCMSLIB00000426920 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00754-1081 3-Hydroxyisovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426920 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426920 SCANS=1892 55.311 7.492 58.327 7.174 59.332 100.0 59.583 76.871 END IONS BEGIN IONS TITLE=CCMSLIB00000426922 PEPMASS=75.0922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00002-6 1,3-Diaminopropane [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCN INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426922 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426922 SCANS=1894 30.35 100.0 39.321 8.75 41.226 15.221 42.358 21.176 43.381 12.794 58.083 25.294 73.62 9.853 74.978 33.824 75.658 6.765 END IONS BEGIN IONS TITLE=CCMSLIB00000426923 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01491-1611 Pyridoxal 5'-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426923 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426923 SCANS=1895 67.0 53.042 77.0 5.571 79.0 6.379 94.0 100.0 106.0 19.797 122.0 58.827 150.0 94.857 168.0 3.805 END IONS BEGIN IONS TITLE=CCMSLIB00000426924 PEPMASS=147.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00641-879 L-Glutamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(N)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426924 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426924 SCANS=1896 84.077 53.488 101.117 8.285 129.97 100.0 146.966 29.07 END IONS BEGIN IONS TITLE=CCMSLIB00000426925 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00742-1053 Homocysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCS)C(O)=O INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426925 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426925 SCANS=1897 56.241 6.149 90.087 100.0 118.031 11.538 135.966 31.174 END IONS BEGIN IONS TITLE=CCMSLIB00000426926 PEPMASS=123.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01406-1560 Niacinamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CN=CC=C1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426926 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426926 SCANS=1898 53.217 30.435 78.09 38.509 80.072 100.0 122.863 11.957 END IONS BEGIN IONS TITLE=CCMSLIB00000426927 PEPMASS=189.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00670-923 Homo-L-arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCCNC(N)=N)C(O)=O INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426927 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426927 SCANS=1899 41.343 23.276 43.177 19.54 44.41 4.544 56.04 53.161 57.367 8.98 59.232 7.471 60.286 7.328 67.154 27.586 69.129 7.471 74.148 3.251 82.094 3.861 84.14 100.0 85.513 3.161 END IONS BEGIN IONS TITLE=CCMSLIB00000426928 PEPMASS=137.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04321-2383 (+)-Limonene [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=C)[C@@H]1CCC(C)=CC1 INCHI=InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 INCHIAUX=XMGQYMWWDOXHJM-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426928 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426928 SCANS=1900 41.0 67.323 54.0 68.032 66.0 100.0 67.0 65.433 76.0 80.079 77.0 65.827 78.0 70.197 79.0 72.559 80.0 75.906 94.0 79.843 END IONS BEGIN IONS TITLE=CCMSLIB00000426929 PEPMASS=109.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02048-1968 m-Cresol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=CC=C1 INCHI=InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 INCHIAUX=RLSSMJSEOOYNOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426929 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426929 SCANS=1901 79.0 3.485 81.0 17.06 91.0 14.433 93.0 2.921 94.0 10.487 107.0 5.999 109.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426930 PEPMASS=217.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02059-1974 12-Hydroxydodecanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCCCCCCCCCCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426930 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426930 SCANS=1902 80.0 4.051 83.0 6.226 84.0 7.096 95.0 12.749 96.0 8.332 106.0 4.028 111.0 6.317 122.0 4.189 124.0 5.013 138.0 5.539 162.0 32.158 163.0 32.226 180.0 30.762 181.0 12.772 187.0 4.074 198.0 24.633 199.0 4.029 216.0 91.579 217.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426932 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03345-2254 Alpha-D-Glucose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 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-DVKNGEFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426932 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426932 SCANS=1904 41.0 3.024 63.0 3.218 73.0 25.975 75.0 10.363 84.0 5.238 85.0 100.0 89.0 6.453 93.0 16.159 103.0 7.781 117.0 15.874 121.0 3.048 END IONS BEGIN IONS TITLE=CCMSLIB00000426933 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00206-333 N6-Acetyl-L-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCCC[C@H](N)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=DTERQYGMUDWYAZ-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426933 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426933 SCANS=1905 43.197 8.108 56.133 32.207 67.195 5.856 84.113 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426935 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00325-539 3-Hydroxysuberic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13) INCHIAUX=ARJZZFJXSNJKGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426935 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426935 SCANS=1907 65.0 25.029 67.0 77.369 71.0 23.175 77.0 34.068 79.0 100.0 81.0 75.543 85.0 17.448 91.0 32.58 END IONS BEGIN IONS TITLE=CCMSLIB00000426936 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02404-2101 Alpha-Hydroxyhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(NC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426936 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426936 SCANS=1908 77.0 1.4 105.0 100.0 178.0 2.888 END IONS BEGIN IONS TITLE=CCMSLIB00000426937 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00229-383 Nicotinamide ribotide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426937 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426937 SCANS=1909 57.342 5.309 57.593 11.121 58.721 5.41 69.119 6.452 83.402 5.578 93.049 7.023 94.552 9.844 96.432 97.851 97.434 52.031 97.685 16.528 98.812 11.758 99.564 14.077 106.455 7.459 122.493 64.966 122.743 100.0 123.62 47.567 135.273 7.023 137.153 6.183 156.575 10.415 161.211 40.479 162.339 8.937 175.747 13.001 193.29 6.888 209.08 18.309 209.707 5.376 211.963 7.728 213.216 7.056 216.474 6.284 216.6 6.787 226.375 5.007 246.678 5.746 252.318 7.258 253.446 15.89 270.366 11.994 316.993 5.88 END IONS BEGIN IONS TITLE=CCMSLIB00000426938 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00920-1308 11a-Hydroxyprogesterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 INCHIAUX=BFZHCUBIASXHPK-ODYOLWGQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426938 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426938 SCANS=1910 43.562 100.0 55.455 22.624 67.381 22.964 69.369 13.235 71.341 21.38 77.312 9.955 79.308 33.032 81.312 39.367 83.284 38.009 85.288 18.891 91.261 43.439 93.272 43.439 95.261 38.914 97.234 55.204 105.211 54.751 107.223 28.62 109.181 32.127 117.105 12.896 119.187 30.769 121.161 64.706 123.165 49.321 131.114 30.317 133.15 26.81 135.139 12.557 142.706 13.688 145.101 29.412 147.122 19.796 156.711 10.52 159.021 17.647 163.109 11.538 170.874 9.389 173.074 10.52 END IONS BEGIN IONS TITLE=CCMSLIB00000426939 PEPMASS=191.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00094-146 Citric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC(O)(CC(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426939 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426939 SCANS=1911 41.374 75.658 43.339 100.0 57.23 50.658 59.187 15.461 67.143 29.605 85.062 35.691 87.028 84.211 110.95 20.724 190.976 6.168 END IONS BEGIN IONS TITLE=CCMSLIB00000426940 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03553-2328 Stachyose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426940 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426940 SCANS=1912 664.0 3.86 665.0 100.0 666.0 29.906 END IONS BEGIN IONS TITLE=CCMSLIB00000426941 PEPMASS=154.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00073-120 Dopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CC=C(O)C(O)=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426941 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426941 SCANS=1913 91.106 80.734 109.072 5.161 119.034 66.972 154.015 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426942 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02780-2130 Catechin [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426942 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426942 SCANS=1914 68.49 100.0 75.99 65.234 79.39 85.156 80.23 77.344 81.7 100.0 82.61 98.438 98.74 64.063 END IONS BEGIN IONS TITLE=CCMSLIB00000426943 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00351-566 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](C)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1 INCHIAUX=VEXDRERIMPLZLU-IUYQGCFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426943 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426943 SCANS=1915 40.0 59.619 41.0 54.457 44.0 51.367 45.0 100.0 55.0 72.841 56.0 49.147 57.0 81.992 63.0 61.849 END IONS BEGIN IONS TITLE=CCMSLIB00000426944 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04815-2411 4-Hydroxy-3-methylbenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(=CC=C1O)C(O)=O INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426944 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426944 SCANS=1916 65.0 42.293 66.0 34.14 77.0 100.0 79.0 21.693 91.0 10.561 93.0 4.159 94.0 38.173 107.0 10.948 END IONS BEGIN IONS TITLE=CCMSLIB00000426945 PEPMASS=275.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03306-2233 Phloretin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426945 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426945 SCANS=1917 62.0 24.503 63.0 12.443 102.0 17.101 103.0 5.38 142.0 100.0 143.0 29.504 182.0 13.099 183.0 4.732 END IONS BEGIN IONS TITLE=CCMSLIB00000426946 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01930-1871 Ranitidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426946 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426946 SCANS=1918 54.723 11.523 56.227 11.373 56.978 12.81 58.607 11.344 67.25 9.669 67.751 15.502 71.008 14.484 80.403 12.361 80.779 38.504 81.53 42.244 83.409 9.819 83.91 20.467 84.912 15.621 88.42 13.288 96.437 14.574 97.44 54.115 97.941 58.541 98.567 40.595 101.323 58.541 102.075 100.0 102.576 38.055 106.334 15.083 107.336 15.77 107.587 26.748 109.341 11.733 110.343 9.938 117.484 10.147 118.486 10.776 121.117 13.557 123.497 11.223 123.623 25.043 125.377 30.996 125.502 16.608 129.26 15.531 129.762 70.329 130.513 13.528 132.267 23.638 132.518 10.208 134.397 11.553 134.648 14.694 135.775 15.202 140.411 18.792 143.794 9.49 147.302 31.355 147.678 62.252 148.68 28.812 151.186 20.138 159.455 20.587 163.465 12.959 165.219 31.863 175.493 72.003 176.37 27.077 177.372 23.757 178.25 17.147 180.004 20.886 181.006 14.335 190.404 9.37 208.698 15.472 222.232 15.591 END IONS BEGIN IONS TITLE=CCMSLIB00000426947 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01151-1438 Allose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CO)OC(O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])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?/m0/s1 INCHIAUX=WQZGKKKJIJFFOK-HOWGCPQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426947 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426947 SCANS=1919 29.0 4.691 31.0 3.48 41.0 5.335 43.0 11.584 55.0 3.424 57.0 7.342 59.0 100.0 71.0 14.383 89.0 5.169 END IONS BEGIN IONS TITLE=CCMSLIB00000426948 PEPMASS=119.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00754-1080 3-Hydroxyisovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)CC(O)=O INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426948 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426948 SCANS=1920 58.452 17.085 58.829 100.0 59.583 58.619 75.794 5.704 76.674 12.371 83.208 5.95 87.732 5.096 100.425 7.817 101.053 34.599 101.556 23.101 119.402 5.012 END IONS BEGIN IONS TITLE=CCMSLIB00000426949 PEPMASS=400.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00222-365 L-Palmitoylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 INCHIAUX=XOMRRQXKHMYMOC-OAQYLSRUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426949 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426949 SCANS=1921 57.458 4.959 60.421 21.694 69.355 1.188 71.343 4.494 81.284 2.505 83.163 1.885 85.175 100.0 95.25 3.125 97.254 1.175 109.21 1.64 144.135 5.398 239.163 1.582 400.308 2.789 END IONS BEGIN IONS TITLE=CCMSLIB00000426950 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00023-42 (S)-3-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CO)C(O)=O INCHI=InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=DBXBTMSZEOQQDU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426950 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426950 SCANS=1922 45.574 28.041 57.493 67.568 103.248 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426951 PEPMASS=61.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00042-70 Acetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)=O INCHI=InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INCHIAUX=QTBSBXVTEAMEQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426951 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426951 SCANS=1923 43.412 58.944 44.284 59.21 44.782 100.0 56.739 29.999 59.978 12.632 61.099 60.211 61.597 52.355 END IONS BEGIN IONS TITLE=CCMSLIB00000426952 PEPMASS=95.0167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04983-2422 Dimethyl sulfone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CS(C)(=O)=O INCHI=InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INCHIAUX=HHVIBTZHLRERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426952 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426952 SCANS=1924 63.0 49.58 65.0 100.0 80.0 12.747 95.0 10.521 END IONS BEGIN IONS TITLE=CCMSLIB00000426954 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00212-347 N-Acetylgalactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426954 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426954 SCANS=1926 43.625 7.218 55.531 4.96 60.495 19.032 68.358 7.258 69.301 6.774 70.439 7.016 72.271 9.315 80.268 8.71 81.227 10.806 84.283 100.0 96.343 45.161 97.856 24.194 98.557 20.323 108.031 5.121 108.827 6.734 126.186 55.484 138.128 39.516 144.119 50.323 END IONS BEGIN IONS TITLE=CCMSLIB00000426955 PEPMASS=197.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00291-494 Vanillylmandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=C(O)C=CC(=C1)[C@H](O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426955 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426955 SCANS=1927 53.503 5.749 81.27 11.23 91.996 9.225 108.214 14.439 119.131 2.574 136.913 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426956 PEPMASS=565.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00286-483 Uridine diphosphate glucose [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426956 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426956 SCANS=1928 542.852 55.295 566.777 100.0 567.536 16.491 END IONS BEGIN IONS TITLE=CCMSLIB00000426957 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01889-1792 Theophylline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426957 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426957 SCANS=1929 120.392 35.577 121.389 100.0 121.514 68.392 180.468 35.267 180.966 32.655 181.589 20.722 END IONS BEGIN IONS TITLE=CCMSLIB00000426958 PEPMASS=283.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00207-335 Oleic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426958 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426958 SCANS=1930 43.0 34.532 55.0 50.648 57.0 79.101 67.0 24.16 69.0 100.0 70.0 12.067 71.0 59.463 79.0 19.534 81.0 49.681 83.0 69.407 85.0 28.125 93.0 34.117 95.0 37.803 97.0 52.269 107.0 24.086 109.0 15.212 111.0 15.786 121.0 20.393 135.0 16.83 END IONS BEGIN IONS TITLE=CCMSLIB00000426959 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00014-24 Deoxycytidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426959 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426959 SCANS=1931 43.333 20.906 45.331 18.421 69.111 25.439 71.172 7.675 73.139 13.158 94.874 76.023 112.003 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426960 PEPMASS=241.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00745-1061 Homocarnosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O INCHI=InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 INCHIAUX=CCLQKVKJOGVQLU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426960 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426960 SCANS=1932 56.235 10.96 68.195 20.199 69.108 29.71 81.108 4.823 82.888 91.304 86.018 20.38 93.076 43.841 95.067 33.696 110.017 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426961 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00590-813 Glutarylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=NBLKTRLPZFCMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426961 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426961 SCANS=1933 70.0 4.306 77.0 5.841 79.0 3.523 80.0 4.108 98.0 46.156 112.0 2.936 125.0 4.991 126.0 100.0 141.0 8.514 158.0 11.69 END IONS BEGIN IONS TITLE=CCMSLIB00000426962 PEPMASS=325.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02345-2067 Heneicosanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) INCHIAUX=CKDDRHZIAZRDBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426962 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426962 SCANS=1934 324.0 8.269 325.0 100.0 326.0 22.826 END IONS BEGIN IONS TITLE=CCMSLIB00000426963 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01864-1744 2-Ketohexanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCC(=O)C(O)=O INCHI=InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9) INCHIAUX=XNIHZNNZJHYHLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426963 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426963 SCANS=1935 69.372 59.095 69.622 37.338 83.975 14.223 85.472 24.155 85.597 24.845 89.466 100.0 89.966 99.371 90.59 35.266 98.203 21.982 98.578 76.929 99.576 18.224 108.063 14.873 109.436 19.342 109.561 56.108 110.56 60.029 113.43 29.518 114.179 77.275 114.554 24.765 130.78 35.044 END IONS BEGIN IONS TITLE=CCMSLIB00000426965 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03157-2207 Guanidinosuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=N)N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426965 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426965 SCANS=1937 43.0 44.825 44.0 15.388 46.0 14.158 60.0 13.192 70.0 100.0 74.0 79.344 86.0 15.873 88.0 62.181 98.0 13.625 99.0 6.062 112.0 7.747 116.0 13.518 END IONS BEGIN IONS TITLE=CCMSLIB00000426966 PEPMASS=364.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01397-1553 Guanosine monophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426966 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426966 SCANS=1938 97.0 1.335 151.0 4.699 152.0 100.0 364.0 19.236 END IONS BEGIN IONS TITLE=CCMSLIB00000426967 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00752-1075 Methylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426967 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426967 SCANS=1939 55.253 72.892 55.627 100.0 58.244 15.459 58.991 72.325 59.739 51.33 65.472 10.263 68.961 24.925 69.584 13.981 78.681 13.165 83.417 32.779 83.542 23.635 101.363 17.642 END IONS BEGIN IONS TITLE=CCMSLIB00000426968 PEPMASS=170.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01537-1633 6-Hydroxydopamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=C(O)C=C(O)C(O)=C1 INCHI=InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2 INCHIAUX=DIVDFFZHCJEHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426968 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426968 SCANS=1940 69.0 8.7859231059 77.04 36.9915877475 79.08 22.674451454 83.1 17.7261852764 89.04 43.1445602036 107.04 100.0 117.0 10.6434496274 125.04 5.5742066515 135.12 47.3760290925 153.12 70.4844924688 END IONS BEGIN IONS TITLE=CCMSLIB00000426971 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00423-628 3,4-Dihydroxyhydrocinnamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCC1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426971 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426971 SCANS=1943 63.0 8.196 65.0 100.0 66.0 40.885 67.0 15.859 77.0 22.131 78.0 11.931 79.0 10.157 89.0 24.814 90.0 10.215 91.0 18.272 92.0 14.396 93.0 16.418 94.0 5.896 95.0 7.941 END IONS BEGIN IONS TITLE=CCMSLIB00000426972 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02359-2079 Phenylpropiolic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C#CC1=CC=CC=C1 INCHI=InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) INCHIAUX=XNERWVPQCYSMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426972 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426972 SCANS=1944 69.0 59.128 77.0 6.447 103.0 16.499 105.0 7.441 129.0 60.139 147.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000426973 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00187-296 L-Serine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CO)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426973 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426973 SCANS=1945 42.3 75.397 43.408 13.095 60.108 100.0 70.05 7.49 105.789 18.452 END IONS BEGIN IONS TITLE=CCMSLIB00000426974 PEPMASS=216.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01885-1785 3-Chlorotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC(Cl)=C(O)C=C1)C(O)=O INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) INCHIAUX=ACWBBAGYTKWBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426974 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426974 SCANS=1946 94.08 4.5471497351 106.08 11.4745029516 107.1 5.532836935 116.1 4.7069403269 118.08 5.7698016589 125.04 30.1657342093 129.06 23.6927712902 134.1 60.2460775205 135.06 100.0 153.06 22.2136187209 157.08 22.7068885189 170.1 41.630072061 END IONS BEGIN IONS TITLE=CCMSLIB00000426975 PEPMASS=165.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01955-1909 3-Phenylbutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(CC(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) INCHIAUX=ZZEWMYILWXCRHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426975 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426975 SCANS=1947 76.0 15.399 77.0 7.573 78.0 20.871 79.0 7.702 90.0 14.413 91.0 7.425 102.0 12.345 103.0 5.722 104.0 100.0 105.0 36.467 END IONS BEGIN IONS TITLE=CCMSLIB00000426978 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03543-2322 Butanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC=O INCHI=InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 INCHIAUX=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426978 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426978 SCANS=1950 43.0 8.997 55.0 100.0 73.0 79.57 END IONS BEGIN IONS TITLE=CCMSLIB00000426979 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00099-157 L-Cystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426979 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426979 SCANS=1951 56.253 5.362 88.082 100.0 133.95 26.183 END IONS BEGIN IONS TITLE=CCMSLIB00000426980 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02096-2000 3-Indolebutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426980 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426980 SCANS=1952 55.0 19.27 117.0 24.008 130.0 100.0 143.0 25.026 144.0 54.492 158.0 13.341 167.0 15.799 168.0 21.174 186.0 15.658 END IONS BEGIN IONS TITLE=CCMSLIB00000426981 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00803-1145 Beta-N-Acetylglucosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 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-FMDGEEDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426981 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426981 SCANS=1953 43.317 7.461 60.258 6.602 61.249 6.719 69.118 11.719 80.196 7.734 81.165 14.219 84.03 73.75 96.139 58.125 97.45 16.563 98.293 19.688 108.943 12.969 126.025 41.875 137.979 100.0 143.983 36.25 END IONS BEGIN IONS TITLE=CCMSLIB00000426982 PEPMASS=74.0718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01522-1624 Methylguanidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC(N)=N INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426982 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426982 SCANS=1954 43.193 100.0 57.005 30.093 72.324 10.185 73.948 38.117 END IONS BEGIN IONS TITLE=CCMSLIB00000426984 PEPMASS=89.1079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60243-1570 Putrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426984 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426984 SCANS=1956 41.364 13.72 42.356 27.744 43.425 14.482 44.339 28.963 55.254 16.159 70.338 16.921 71.29 36.433 72.18 100.0 86.929 12.957 87.874 25.0 89.131 64.024 END IONS BEGIN IONS TITLE=CCMSLIB00000426985 PEPMASS=281.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00706-988 L-Aspartyl-L-phenylalanine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=YZQCXOFQZKCETR-UWVGGRQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426985 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426985 SCANS=1957 70.148 17.69 88.088 32.31 91.101 20.906 103.077 5.592 107.043 2.558 120.042 100.0 130.075 8.004 131.254 3.107 144.043 2.595 148.969 2.741 157.027 2.924 165.991 11.404 171.972 5.629 175.017 13.596 181.982 4.788 199.95 11.842 END IONS BEGIN IONS TITLE=CCMSLIB00000426986 PEPMASS=145.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00448-655 Adipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426986 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426986 SCANS=1958 53.302 77.311 54.331 51.261 81.072 100.0 83.061 61.345 100.28 10.347 101.099 34.244 142.311 7.826 143.185 14.706 144.012 27.311 145.011 89.916 END IONS BEGIN IONS TITLE=CCMSLIB00000426987 PEPMASS=281.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01848-1705 Imipramine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426987 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426987 SCANS=1959 58.455 11.149 58.577 12.003 85.455 33.795 86.191 100.0 86.56 85.718 236.439 5.465 281.375 10.107 281.744 5.067 END IONS BEGIN IONS TITLE=CCMSLIB00000426988 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00634-865 Citraconic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426988 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426988 SCANS=1960 41.668 100.0 85.263 27.344 129.073 7.129 END IONS BEGIN IONS TITLE=CCMSLIB00000426989 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00873-1234 4-Methylcatechol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426989 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426989 SCANS=1961 51.269 4.741 53.252 2.759 77.12 100.0 79.095 34.828 106.992 10.259 125.091 2.694 END IONS BEGIN IONS TITLE=CCMSLIB00000426990 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00883-1244 L-Valine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426990 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426990 SCANS=1962 55.234 4.24 72.146 100.0 117.994 10.588 END IONS BEGIN IONS TITLE=CCMSLIB00000426991 PEPMASS=173.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00126-191 Glycerol 3-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)COP(O)(O)=O INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426991 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426991 SCANS=1963 45.0 8.165 57.0 12.305 63.0 5.425 80.0 5.495 81.0 100.0 97.0 3.343 98.0 13.866 99.0 74.968 172.0 5.034 173.0 9.85 END IONS BEGIN IONS TITLE=CCMSLIB00000426992 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00866-1222 N-Acetyl-L-tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426992 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426992 SCANS=1964 65.184 3.939 77.113 12.412 91.08 100.0 95.03 16.197 107.03 10.563 118.921 17.518 122.965 8.715 135.949 17.342 END IONS BEGIN IONS TITLE=CCMSLIB00000426993 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03249-2222 Rutin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426993 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426993 SCANS=1965 56.0 0.671 59.0 0.668 70.0 1.515 71.0 1.251 84.0 3.329 85.0 2.294 128.0 1.143 129.0 1.535 130.0 0.7 145.0 0.734 146.0 0.979 147.0 1.092 148.0 0.648 283.0 0.763 284.0 0.707 302.0 12.505 303.0 17.17 304.0 8.527 307.0 0.885 537.0 1.296 565.0 1.451 610.0 23.751 611.0 100.0 612.0 9.163 613.0 0.939 END IONS BEGIN IONS TITLE=CCMSLIB00000426994 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01860-1736 Paraxanthine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426994 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426994 SCANS=1966 96.464 14.152 96.588 11.477 123.383 40.789 123.882 100.0 124.505 81.547 180.468 13.45 181.34 19.379 181.589 15.782 END IONS BEGIN IONS TITLE=CCMSLIB00000426995 PEPMASS=163.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00329-541 2-Phenylbutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426995 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426995 SCANS=1967 77.284 4.273 90.34 26.13 91.314 4.025 101.145 4.52 103.265 11.158 117.246 8.016 118.158 6.603 119.227 100.0 134.099 6.356 162.151 3.743 163.165 7.733 END IONS BEGIN IONS TITLE=CCMSLIB00000426996 PEPMASS=405.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00295-501 Uridine 5'-diphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426996 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426996 SCANS=1968 69.0 24.618 96.48 38.443 97.1 100.0 97.55 35.143 END IONS BEGIN IONS TITLE=CCMSLIB00000426997 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01494-1615 Acetylphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6) INCHIAUX=LIPOUNRJVLNBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426997 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426997 SCANS=1969 50.0 100.0 51.0 59.986 75.0 5.364 76.0 94.72 77.0 39.173 END IONS BEGIN IONS TITLE=CCMSLIB00000426998 PEPMASS=175.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00072-118 cis-Aconitic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C\C(=C\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-IWQZZHSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426998 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426998 SCANS=1970 41.37 100.0 85.035 51.923 128.863 3.149 END IONS BEGIN IONS TITLE=CCMSLIB00000426999 PEPMASS=427.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00656-895 Cysteineglutathione disulfide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CSSCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O INCHI=InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 INCHIAUX=BNRXZEPOHPEEAS-PPSBICQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000426999 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000426999 SCANS=1971 54.597 33.11 76.319 20.478 83.683 15.694 92.029 26.986 106.634 24.593 107.984 11.675 111.298 55.407 111.666 26.316 121.24 15.694 122.467 15.981 122.59 34.641 129.34 100.0 130.322 39.33 135.968 21.818 145.665 12.536 163.709 20.0 177.089 36.172 177.58 13.876 185.313 10.718 200.535 31.866 230.858 23.349 231.594 17.512 235.032 22.105 END IONS BEGIN IONS TITLE=CCMSLIB00000427000 PEPMASS=146.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00730-1028 Isobutyrylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(=O)NCC(O)=O INCHI=InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9) INCHIAUX=DCICDMMXFIELDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427000 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427000 SCANS=1972 41.661 35.045 43.624 100.0 55.527 2.818 56.548 2.204 71.353 6.808 73.364 3.251 76.372 3.125 86.325 2.441 END IONS BEGIN IONS TITLE=CCMSLIB00000427001 PEPMASS=103.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00718-1006 Isovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(O)=O INCHI=InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) INCHIAUX=GWYFCOCPABKNJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427001 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427001 SCANS=1973 40.0 8.793 41.0 48.267 42.0 37.786 43.0 100.0 60.0 7.647 102.0 7.762 END IONS BEGIN IONS TITLE=CCMSLIB00000427002 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00070-112 Pipecolic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CCCCN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427002 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427002 SCANS=1974 56.056 27.049 67.115 2.152 84.028 100.0 129.771 3.304 END IONS BEGIN IONS TITLE=CCMSLIB00000427004 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00715-1001 Kynurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)C2=CC=CC=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427004 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427004 SCANS=1976 63.182 2.786 89.093 100.0 100.968 2.306 115.998 43.976 143.802 18.373 END IONS BEGIN IONS TITLE=CCMSLIB00000427005 PEPMASS=112.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00257-447 Thiosulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([S-])(=O)=O INCHI=InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 INCHIAUX=DHCDFWKWKRSZHF-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427005 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427005 SCANS=1977 52.295 20.34 53.677 53.168 55.185 100.0 56.19 60.698 57.447 35.988 57.573 25.868 58.704 51.755 62.851 27.754 64.61 34.814 67.751 82.116 68.631 31.869 70.139 57.168 70.516 43.991 72.401 93.29 73.281 45.754 76.799 47.636 80.067 23.401 80.821 35.519 82.203 18.458 83.962 49.757 84.591 43.521 95.398 50.581 96.655 48.814 110.982 36.223 112.238 28.105 113.746 40.342 END IONS BEGIN IONS TITLE=CCMSLIB00000427006 PEPMASS=69.0453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01525-1626 Imidazole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=CN=C1 INCHI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INCHIAUX=RAXXELZNTBOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427006 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427006 SCANS=1978 42.416 24.549 42.541 23.614 68.447 12.424 69.319 100.0 69.568 93.618 END IONS BEGIN IONS TITLE=CCMSLIB00000427007 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02545-2118 Galacturonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 INCHIAUX=IAJILQKETJEXLJ-RSJOWCBRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427007 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427007 SCANS=1979 41.0 30.398 64.0 32.861 76.0 100.0 77.0 45.892 92.0 29.879 END IONS BEGIN IONS TITLE=CCMSLIB00000427008 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00798-1136 Oenanthic ether [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(=O)OCC INCHI=InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 INCHIAUX=TVQGDYNRXLTQAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427008 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427008 SCANS=1980 62.0 13.519 63.0 27.456 64.0 13.744 65.0 27.369 66.0 11.072 78.0 100.0 79.0 45.637 80.0 93.178 81.0 41.066 END IONS BEGIN IONS TITLE=CCMSLIB00000427009 PEPMASS=179.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02043-1966 5-Phenylvaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCC1=CC=CC=C1 INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427009 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427009 SCANS=1981 76.0 100.0 82.0 83.724 83.0 48.447 148.0 48.265 177.0 43.863 END IONS BEGIN IONS TITLE=CCMSLIB00000427011 PEPMASS=189.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00206-331 N6-Acetyl-L-lysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCCC[C@H](N)C(O)=O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=DTERQYGMUDWYAZ-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427011 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427011 SCANS=1983 84.137 23.199 126.047 100.0 129.967 2.489 143.053 21.504 188.998 70.339 END IONS BEGIN IONS TITLE=CCMSLIB00000427012 PEPMASS=179.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02043-1967 5-Phenylvaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCC1=CC=CC=C1 INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427012 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427012 SCANS=1984 54.0 17.411 55.0 16.991 62.0 22.242 64.0 20.737 70.0 24.209 72.0 100.0 73.0 27.187 76.0 91.17 77.0 33.287 82.0 86.632 83.0 30.011 86.0 32.868 90.0 44.504 91.0 18.017 114.0 41.193 115.0 21.616 148.0 24.584 151.0 23.538 175.0 20.614 176.0 26.347 177.0 45.254 178.0 44.848 END IONS BEGIN IONS TITLE=CCMSLIB00000427014 PEPMASS=157.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03352-2260 Menthol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O INCHI=InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 INCHIAUX=NOOLISFMXDJSKH-KXUCPTDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427014 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427014 SCANS=1986 40.0 32.729 41.0 47.122 42.0 28.538 43.0 36.221 44.0 38.79 54.0 79.182 55.0 37.875 56.0 52.513 57.0 37.688 68.0 100.0 69.0 46.125 70.0 24.087 74.0 38.242 75.0 26.641 82.0 22.373 83.0 25.093 84.0 37.903 85.0 58.986 86.0 24.016 END IONS BEGIN IONS TITLE=CCMSLIB00000427015 PEPMASS=173.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00126-190 Glycerol 3-phosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)COP(O)(O)=O INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427015 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427015 SCANS=1987 69.0 86.582 73.0 29.802 75.0 25.223 79.0 30.732 87.0 100.0 88.0 24.268 89.0 68.643 101.0 59.622 119.0 33.817 151.0 26.487 END IONS BEGIN IONS TITLE=CCMSLIB00000427017 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00296-506 Uridine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427017 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427017 SCANS=1989 41.387 9.256 43.331 18.671 45.337 10.443 55.212 18.671 57.218 25.949 61.215 8.149 68.78 6.566 70.099 100.0 71.348 6.804 73.128 11.392 85.088 9.968 95.971 53.165 112.983 87.342 END IONS BEGIN IONS TITLE=CCMSLIB00000427019 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01894-1808 Aspartame [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427019 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427019 SCANS=1991 69.722 22.074 70.591 12.984 88.212 15.998 90.446 10.485 91.315 31.899 91.563 10.922 103.353 13.577 119.486 39.256 120.355 100.0 120.603 96.846 130.656 21.543 171.489 11.406 174.841 16.592 179.93 12.624 199.665 10.016 END IONS BEGIN IONS TITLE=CCMSLIB00000427020 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03418-2298 D-Tagatose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427020 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427020 SCANS=1992 98.75 28.574 139.59 46.72 180.47 44.572 180.68 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427021 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01926-1859 17a-Ethynylestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 INCHIAUX=BFPYWIDHMRZLRN-SLHNCBLASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427021 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427021 SCANS=1993 77.224 31.604 79.128 81.132 95.955 18.396 104.4 10.613 106.757 100.0 109.552 17.217 117.349 19.104 120.745 17.925 126.942 16.038 128.097 13.915 129.307 12.028 130.244 11.557 133.39 19.575 140.633 36.557 141.656 19.575 143.537 35.142 145.598 46.226 147.432 15.094 156.339 15.566 164.653 12.5 174.59 18.16 177.697 42.217 179.673 17.453 182.428 22.406 193.811 18.632 196.371 43.632 206.677 39.151 207.981 12.5 220.722 34.434 END IONS BEGIN IONS TITLE=CCMSLIB00000427022 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01370-1540 Diaminopimelic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427022 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427022 SCANS=1994 65.0 4.255 67.0 10.735 68.0 5.769 80.0 4.064 82.0 100.0 84.0 18.475 128.0 4.999 END IONS BEGIN IONS TITLE=CCMSLIB00000427023 PEPMASS=73.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01167-1444 Pyruvaldehyde [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)C=O INCHI=InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INCHIAUX=AIJULSRZWUXGPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427023 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427023 SCANS=1995 41.0 33.909 43.0 9.903 45.0 79.186 55.0 14.77 73.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427024 PEPMASS=313.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00801-1139 Phytanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O INCHI=InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22) INCHIAUX=RLCKHJSFHOZMDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427024 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427024 SCANS=1996 66.74 24.608 69.27 31.14 71.1 100.0 71.51 32.155 81.36 32.391 83.0 38.232 84.97 43.195 95.27 51.692 END IONS BEGIN IONS TITLE=CCMSLIB00000427025 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00555-776 3-Methyladipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CCC(O)=O)CC(O)=O INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=SYEOWUNSTUDKGM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427025 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427025 SCANS=1997 97.311 57.874 115.236 50.394 141.152 12.008 159.133 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427026 PEPMASS=227.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00806-1151 Myristic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427026 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427026 SCANS=1998 45.335 7.974 69.093 6.595 80.107 5.043 209.064 9.914 226.07 7.241 227.078 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427027 PEPMASS=191.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00325-537 3-Hydroxysuberic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(CCCCC(O)=O)CC(O)=O INCHI=InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13) INCHIAUX=ARJZZFJXSNJKGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427027 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427027 SCANS=1999 109.0 12.37 137.0 100.0 155.0 77.729 173.0 20.802 191.0 17.68 END IONS BEGIN IONS TITLE=CCMSLIB00000427028 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00422-624 2-Methylglutaric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427028 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427028 SCANS=2000 83.0 24.173 85.0 50.984 87.0 18.767 90.0 11.777 91.0 9.839 99.0 13.481 100.0 10.455 101.0 90.587 103.0 13.98 105.0 67.313 115.0 100.0 117.0 21.292 129.0 47.436 130.0 13.952 132.0 9.251 147.0 85.728 END IONS BEGIN IONS TITLE=CCMSLIB00000427029 PEPMASS=508.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00189-300 Inosine triphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O INCHI=InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=HAEJPQIATWHALX-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427029 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427029 SCANS=2001 97.0 44.784 136.0 14.812 137.0 100.0 138.0 12.879 END IONS BEGIN IONS TITLE=CCMSLIB00000427030 PEPMASS=163.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00450-656 5-Hydroxylysine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC[C@H](O)CC[C@H](N)C(O)=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)/t4-,5+/m1/s1 INCHIAUX=YSMODUONRAFBET-UHNVWZDZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427030 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427030 SCANS=2002 82.0 27.54 100.0 20.245 128.0 100.0 145.0 33.652 163.0 34.836 END IONS BEGIN IONS TITLE=CCMSLIB00000427031 PEPMASS=173.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00893-1258 Suberic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427031 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427031 SCANS=2003 41.354 24.879 53.318 28.277 54.285 46.117 57.226 87.864 67.178 41.748 81.08 100.0 83.084 69.417 109.05 23.786 111.017 33.495 172.003 19.417 172.994 50.971 END IONS BEGIN IONS TITLE=CCMSLIB00000427032 PEPMASS=61.0402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00294-500 Urea [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=O INCHI=InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INCHIAUX=XSQUKJJJFZCRTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427032 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427032 SCANS=2004 41.0 4.5 43.0 19.73 56.0 32.72 67.0 10.503 69.0 3.061 74.0 2.224 84.0 100.0 129.0 2.71 189.0 3.182 END IONS BEGIN IONS TITLE=CCMSLIB00000427033 PEPMASS=60.0813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00906-1294 Trimethylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C INCHI=InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INCHIAUX=GETQZCLCWQTVFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427033 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427033 SCANS=2005 43.0 100.0 44.0 37.26 59.0 37.755 60.0 24.547 END IONS BEGIN IONS TITLE=CCMSLIB00000427034 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01926-1857 17a-Ethynylestradiol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 INCHIAUX=BFPYWIDHMRZLRN-SLHNCBLASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427034 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427034 SCANS=2006 63.55 11.157 92.544 15.289 107.101 18.182 123.359 11.57 135.731 17.769 172.311 22.107 189.236 19.628 218.185 21.281 223.666 12.81 237.274 37.603 253.32 39.05 257.896 12.19 260.886 15.702 264.939 14.256 296.978 100.0 298.376 15.496 END IONS BEGIN IONS TITLE=CCMSLIB00000427035 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02917-2161 D-Xylitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)C(O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427035 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427035 SCANS=2007 61.0 51.997 69.0 100.0 71.0 35.873 END IONS BEGIN IONS TITLE=CCMSLIB00000427036 PEPMASS=623.577 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00658-898 CE(16:1(9Z)) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCCCCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CCC23)C1 INCHI=InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 INCHIAUX=HODJWNWCVNUPAQ-FSAOOAOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427036 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427036 SCANS=2008 107.0 25.277 366.0 26.85 622.0 43.0 623.0 100.0 624.0 28.795 END IONS BEGIN IONS TITLE=CCMSLIB00000427037 PEPMASS=146.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03464-2321 4-Guanidinobutanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427037 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427037 SCANS=2009 9.0 100.0 66.0 3.788 73.0 8.914 86.0 87.304 87.0 38.767 146.0 8.1 END IONS BEGIN IONS TITLE=CCMSLIB00000427038 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04225-2374 2-Oxoarginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(N)=NCCCC(=O)C(O)=O INCHI=InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) INCHIAUX=ARBHXJXXVVHMET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427038 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427038 SCANS=2010 40.96 33.526 42.39 29.209 66.1 31.198 77.51 40.426 78.51 87.738 91.3 44.149 92.13 71.06 105.33 48.058 105.54 41.194 131.83 100.0 133.19 62.949 END IONS BEGIN IONS TITLE=CCMSLIB00000427040 PEPMASS=269.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00575-804 DL-Homocystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCSSCCC(N)C(O)=O)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427040 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427040 SCANS=2012 56.0 8.0 87.0 100.0 88.0 76.637 89.0 94.219 90.0 86.044 91.0 24.41 118.0 8.857 133.0 36.547 134.0 31.689 135.0 19.929 136.0 17.211 END IONS BEGIN IONS TITLE=CCMSLIB00000427041 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03290-2230 Gulonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(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-KKQCNMDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427041 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427041 SCANS=2013 147.0 22.625 156.0 25.21 161.0 25.492 179.0 36.103 197.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427042 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03431-2308 L-Histidinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CO)CC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427042 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427042 SCANS=2014 68.0 5.557 81.0 100.0 82.0 2.592 83.0 7.409 95.0 17.563 END IONS BEGIN IONS TITLE=CCMSLIB00000427043 PEPMASS=162.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03447-2314 Tryptophanol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427043 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427043 SCANS=2015 77.0 8.182 91.0 19.645 103.0 7.634 115.0 38.851 117.0 69.726 127.0 38.765 128.0 11.872 130.0 17.409 143.0 100.0 144.0 67.463 END IONS BEGIN IONS TITLE=CCMSLIB00000427044 PEPMASS=72.9926 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00119-173 Glyoxylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C=O INCHI=InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) INCHIAUX=HHLFWLYXYJOTON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427044 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427044 SCANS=2016 44.292 5.112 45.252 9.732 69.668 7.679 70.659 11.071 71.572 23.214 72.907 100.0 73.5 9.821 END IONS BEGIN IONS TITLE=CCMSLIB00000427045 PEPMASS=195.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01867-1750 4-Aminohippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(C=C1)C(=O)NCC(O)=O INCHI=InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) INCHIAUX=HSMNQINEKMPTIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427045 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427045 SCANS=2017 57.921 17.222 84.146 17.826 86.404 13.105 88.788 20.736 96.191 31.166 96.568 13.654 97.697 18.54 99.328 14.972 112.253 10.855 112.88 25.951 120.535 14.258 121.539 11.623 124.676 30.343 131.452 22.053 134.087 11.623 135.97 28.147 136.597 16.564 138.731 80.899 144.378 16.949 148.895 17.661 150.401 15.246 150.903 24.524 152.033 10.361 153.413 73.16 154.291 32.538 166.339 13.71 166.715 17.003 177.759 19.638 194.451 31.769 194.953 100.0 195.706 35.722 END IONS BEGIN IONS TITLE=CCMSLIB00000427046 PEPMASS=174.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00250-428 Pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]P([O-])(=O)OP([O-])([O-])=O INCHI=InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 INCHIAUX=XPPKVPWEQAFLFU-UHFFFAOYSA-J PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427046 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427046 SCANS=2018 80.0 2.687 81.0 25.463 85.0 3.692 98.0 3.531 99.0 100.0 135.0 2.629 136.0 3.492 179.0 1.872 END IONS BEGIN IONS TITLE=CCMSLIB00000427047 PEPMASS=1347.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02308-2053 Hydroxycobalamin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[Co++].O.OC[C@H]1O[C@@]([H])([C@H](O)[C@]1([H])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])[N-]\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=C1C=C(C)C(C)=C2 INCHI=InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 INCHIAUX=DQOCFCZRZOAIBN-WZHZPDAFSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427047 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427047 SCANS=2019 553.0 20.161 792.0 26.333 859.0 21.56 873.0 23.517 878.0 28.473 913.0 24.305 914.0 19.034 971.0 27.621 973.0 27.617 974.0 16.879 987.0 21.755 988.0 30.098 989.0 100.0 990.0 51.755 1007.0 15.401 1008.0 20.883 1084.0 18.611 1085.0 44.415 1086.0 25.718 1087.0 27.597 1124.0 19.263 1143.0 19.476 1177.0 18.317 1189.0 17.333 1197.0 22.122 1201.0 58.465 1202.0 64.509 1203.0 28.889 END IONS BEGIN IONS TITLE=CCMSLIB00000427048 PEPMASS=302.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00269-471 Sphinganine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427048 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427048 SCANS=2020 55.285 69.2 55.538 100.0 57.308 40.033 57.561 27.509 60.217 91.873 60.723 68.742 66.162 19.24 66.921 27.899 67.806 17.467 68.691 28.217 69.577 23.853 71.095 18.885 80.834 38.863 95.253 15.905 END IONS BEGIN IONS TITLE=CCMSLIB00000427049 PEPMASS=87.0446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00039-68 Butyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCC(O)=O INCHI=InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) INCHIAUX=FERIUCNNQQJTOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427049 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427049 SCANS=2021 58.236 11.753 82.411 5.163 83.339 7.541 84.236 10.394 85.18 22.283 86.07 33.152 87.123 100.0 88.582 5.367 END IONS BEGIN IONS TITLE=CCMSLIB00000427050 PEPMASS=147.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00426-631 Citramalic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)(CC(O)=O)C(O)=O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427050 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427050 SCANS=2022 41.606 100.0 43.577 42.969 45.509 16.667 57.436 63.021 59.407 26.563 85.226 30.469 87.222 48.958 147.101 18.229 END IONS BEGIN IONS TITLE=CCMSLIB00000427051 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03843-2346 Gamma-Caprolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC1CCC(=O)O1 INCHI=InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 INCHIAUX=JBFHTYHTHYHCDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427051 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427051 SCANS=2023 42.24 57.797 42.85 12.151 57.25 12.599 68.99 14.592 69.88 19.634 70.73 20.78 72.48 11.365 73.24 17.424 84.44 8.069 84.82 55.874 97.06 7.554 98.36 15.254 98.73 24.572 113.35 27.555 113.75 100.0 114.5 13.071 END IONS BEGIN IONS TITLE=CCMSLIB00000427052 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00819-1166 Normetanephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CN INCHI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 INCHIAUX=YNYAYWLBAHXHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427052 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427052 SCANS=2024 65.197 17.197 67.164 9.236 77.158 100.0 78.985 92.357 80.429 7.803 89.103 10.191 91.07 20.541 94.06 19.108 106.014 28.981 107.31 6.728 120.903 4.936 121.926 7.524 133.965 16.242 END IONS BEGIN IONS TITLE=CCMSLIB00000427053 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00623-848 Dodecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427053 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427053 SCANS=2025 41.62 21.875 43.607 11.172 45.531 31.25 54.469 71.875 55.458 7.891 57.469 47.813 59.3 8.359 69.323 12.5 71.357 11.641 80.274 31.25 81.233 18.594 83.337 11.406 165.081 6.797 167.148 11.563 208.628 6.953 209.604 12.266 211.274 100.0 226.504 6.953 228.425 29.375 229.291 66.875 230.205 7.109 END IONS BEGIN IONS TITLE=CCMSLIB00000427054 PEPMASS=112.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00257-445 Thiosulfate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-]S([S-])(=O)=O INCHI=InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 INCHIAUX=DHCDFWKWKRSZHF-UHFFFAOYSA-L PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427054 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427054 SCANS=2026 54.305 16.029 55.311 16.724 58.075 23.665 59.835 14.69 66.746 15.914 70.265 62.216 70.516 41.585 72.15 100.0 72.778 65.339 83.334 57.736 83.585 32.807 84.716 16.129 95.398 18.145 96.152 60.513 96.655 38.593 112.49 31.037 113.118 75.218 113.621 39.32 END IONS BEGIN IONS TITLE=CCMSLIB00000427055 PEPMASS=190.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01138-1431 N-Acetylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427055 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427055 SCANS=2027 81.108 13.339 83.499 40.353 84.128 100.0 84.757 61.229 101.49 14.482 102.371 28.043 102.623 26.488 129.423 11.756 130.052 41.687 130.555 11.594 148.674 20.991 149.68 10.217 END IONS BEGIN IONS TITLE=CCMSLIB00000427057 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04110-2365 Phosphonoacetate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427057 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427057 SCANS=2029 43.0 18.618 47.0 5.788 65.0 38.694 77.0 12.617 80.0 7.504 81.0 90.976 95.0 17.585 105.0 100.0 123.0 21.011 END IONS BEGIN IONS TITLE=CCMSLIB00000427058 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00023-43 (S)-3-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CO)C(O)=O INCHI=InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=DBXBTMSZEOQQDU-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427058 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427058 SCANS=2030 41.625 31.944 45.52 49.167 57.469 100.0 103.1 31.389 END IONS BEGIN IONS TITLE=CCMSLIB00000427059 PEPMASS=403.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02902-2159 Delta-Tocopherol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 INCHI=InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 INCHIAUX=GZIFEOYASATJEH-VHFRWLAGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427059 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427059 SCANS=2031 80.0 7.092 108.0 4.677 109.0 4.952 135.0 2.416 136.0 100.0 137.0 47.308 END IONS BEGIN IONS TITLE=CCMSLIB00000427060 PEPMASS=178.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00714-997 Hippuric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427060 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427060 SCANS=2032 56.203 7.465 77.092 100.0 131.96 3.342 133.919 4.688 177.349 1.595 178.067 2.908 END IONS BEGIN IONS TITLE=CCMSLIB00000427061 PEPMASS=136.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02108-2009 Methylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSC[C@H](N)C(O)=O INCHI=InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=IDIDJDIHTAOVLG-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427061 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427061 SCANS=2033 61.0 72.697 62.0 27.296 70.0 23.309 71.0 10.124 73.0 87.775 74.0 100.0 75.0 96.655 76.0 22.737 77.0 88.561 90.0 36.48 118.0 13.342 119.0 30.42 136.0 11.672 END IONS BEGIN IONS TITLE=CCMSLIB00000427062 PEPMASS=257.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00872-1231 Tetradecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427062 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427062 SCANS=2034 41.374 12.95 43.394 7.329 45.313 22.662 54.25 43.165 57.245 51.799 69.155 11.691 71.176 7.734 80.123 24.46 81.121 10.432 83.095 8.228 194.994 13.489 237.377 12.95 238.314 27.338 239.087 100.0 255.416 10.612 256.26 26.259 257.142 60.432 258.095 5.261 END IONS BEGIN IONS TITLE=CCMSLIB00000427063 PEPMASS=289.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00153-238 Estriol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 INCHIAUX=PROQIPRRNZUXQM-ZXXIGWHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427063 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427063 SCANS=2035 55.481 6.481 67.39 10.417 77.329 23.148 79.293 21.296 81.273 11.111 91.268 15.741 93.249 7.87 95.291 6.019 103.245 3.935 105.234 18.75 107.199 100.0 108.61 4.456 117.158 3.762 131.213 6.366 133.132 10.532 144.131 3.762 145.13 5.729 157.098 5.845 END IONS BEGIN IONS TITLE=CCMSLIB00000427064 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00164-261 Methylamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427064 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427064 SCANS=2036 30.0 16.427 31.0 21.433 32.0 100.0 33.0 50.012 END IONS BEGIN IONS TITLE=CCMSLIB00000427065 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00859-1212 Methylhippuric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC(=O)CNC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13) INCHIAUX=XTKVNQKOTKPCKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427065 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427065 SCANS=2037 76.437 24.119 77.439 69.246 77.565 60.979 104.379 48.053 105.13 100.0 105.506 74.493 END IONS BEGIN IONS TITLE=CCMSLIB00000427066 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00407-620 2-Hydroxy-3-methylbutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)C(O)C(O)=O INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8) INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427066 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427066 SCANS=2038 45.474 100.0 71.356 37.143 74.34 6.518 114.954 5.893 115.858 18.036 117.262 53.929 END IONS BEGIN IONS TITLE=CCMSLIB00000427067 PEPMASS=166.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02005-1941 Methionine sulfoxide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CS(=O)CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=QEFRNWWLZKMPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427067 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427067 SCANS=2039 74.0 100.0 75.0 23.284 102.0 9.744 149.0 14.43 166.0 38.551 END IONS BEGIN IONS TITLE=CCMSLIB00000427068 PEPMASS=251.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01049-1402 Gamma-Glutamylcysteine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O INCHI=InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 INCHIAUX=RITKHVBHSGLULN-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427068 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427068 SCANS=2040 83.97 66.02 121.82 24.512 129.84 24.679 250.72 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427069 PEPMASS=365.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00903-1283 Tetrahydrocortisone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=SYGWGHVTLUBCEM-SDYDLROXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427069 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427069 SCANS=2041 149.188 2.824 225.081 1.459 243.155 2.4 253.173 1.657 269.204 5.309 271.188 3.916 283.191 1.77 287.205 2.485 293.203 2.485 299.225 5.61 311.238 12.952 317.244 6.739 329.25 53.614 335.249 3.539 347.271 100.0 365.286 38.102 END IONS BEGIN IONS TITLE=CCMSLIB00000427070 PEPMASS=246.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00688-954 Isovalerylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 INCHIAUX=IGQBPDJNUXPEMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427070 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427070 SCANS=2042 60.265 17.451 85.12 92.941 187.054 40.0 246.122 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427071 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01389-1549 Melatonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427071 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427071 SCANS=2043 90.0 7.152 103.0 6.252 104.0 9.32 114.0 13.341 115.0 6.306 116.0 8.453 129.0 100.0 130.0 84.642 131.0 25.238 141.0 8.372 142.0 38.619 143.0 8.022 157.0 6.164 158.0 42.139 159.0 8.917 173.0 9.036 174.0 5.571 END IONS BEGIN IONS TITLE=CCMSLIB00000427072 PEPMASS=238.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00468-682 Biopterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1 INCHI=InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 INCHIAUX=LHQIJBMDNUYRAM-DZSWIPIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427072 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427072 SCANS=2044 43.277 41.346 53.238 31.731 66.954 33.173 68.273 40.865 78.125 50.481 80.069 100.0 81.35 28.005 82.325 16.346 92.045 26.202 93.216 37.981 94.231 56.25 95.34 37.5 96.324 21.394 105.114 80.288 106.364 38.942 107.215 74.519 108.315 38.462 109.307 16.587 118.832 34.135 120.237 34.135 121.971 69.712 123.376 28.966 124.188 21.875 129.966 39.423 131.925 46.154 133.409 37.019 134.315 37.019 135.361 15.385 146.948 54.808 148.345 34.135 149.337 19.952 163.735 20.913 174.995 17.909 176.658 34.615 189.8 13.582 191.494 14.183 192.338 35.096 193.282 21.514 END IONS BEGIN IONS TITLE=CCMSLIB00000427073 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00036-62 Taurocholic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1 INCHIAUX=WBWWGRHZICKQGZ-BKXUXKPJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427073 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427073 SCANS=2045 54.9 21.578 80.9 28.142 83.0 14.172 92.97 12.755 94.93 18.576 104.83 27.517 106.42 9.341 106.79 22.621 107.57 14.61 109.28 15.019 118.81 11.603 120.85 11.151 122.76 10.424 125.48 69.698 125.58 100.0 130.88 11.922 132.77 11.039 135.03 9.827 142.94 11.389 144.46 17.044 144.7 24.382 146.47 9.801 147.19 18.061 148.93 11.408 156.82 21.92 158.78 28.177 160.92 15.781 168.88 10.466 END IONS BEGIN IONS TITLE=CCMSLIB00000427074 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03966-2354 Selenomethionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[Se]CCC(N)C(O)=O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=RJFAYQIBOAGBLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427074 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427074 SCANS=2046 28.0 14.833 29.0 4.293 46.0 3.85 56.0 100.0 74.0 14.623 81.0 4.137 83.0 18.095 93.0 5.093 94.0 9.49 95.0 6.689 107.0 3.615 109.0 52.252 END IONS BEGIN IONS TITLE=CCMSLIB00000427075 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01366-1533 Purine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=NC2=C1C=NC=N2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427075 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427075 SCANS=2047 52.23 17.32 67.103 100.0 93.976 33.824 120.71 40.523 END IONS BEGIN IONS TITLE=CCMSLIB00000427076 PEPMASS=243.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02327-2060 1,11-Undecanedicarboxylic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427076 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427076 SCANS=2048 53.0 100.0 54.0 46.937 56.0 74.433 57.0 68.676 58.0 31.445 79.0 41.088 80.0 32.084 224.0 60.039 225.0 36.007 243.0 45.194 END IONS BEGIN IONS TITLE=CCMSLIB00000427077 PEPMASS=32.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60291-261 Methylammonium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN INCHI=InChI=1S/CH5N/c1-2/h2H2,1H3 INCHIAUX=BAVYZALUXZFZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427077 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427077 SCANS=2049 30.0 16.427 31.0 21.433 32.0 100.0 33.0 50.012 END IONS BEGIN IONS TITLE=CCMSLIB00000427078 PEPMASS=241.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03424-2304 1-Hexadecanol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 INCHIAUX=BXWNKGSJHAJOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427078 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427078 SCANS=2050 154.0 100.0 155.0 15.591 241.0 25.46 END IONS BEGIN IONS TITLE=CCMSLIB00000427079 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00246-419 Tetrahydrofuran [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1CCOC1 INCHI=InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 INCHIAUX=WYURNTSHIVDZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427079 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427079 SCANS=2051 31.0 35.561 39.0 25.658 41.0 30.332 43.0 84.667 44.0 35.468 45.0 83.895 46.0 26.196 53.0 24.171 55.0 100.0 56.0 28.073 57.0 36.285 58.0 45.071 72.0 36.478 73.0 74.039 74.0 26.194 END IONS BEGIN IONS TITLE=CCMSLIB00000427080 PEPMASS=77.0603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01881-1780 Propylene glycol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(O)CO INCHI=InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 INCHIAUX=DNIAPMSPPWPWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427080 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427080 SCANS=2052 19.759 75.106 30.268 41.133 31.257 48.104 31.875 73.668 34.472 32.39 41.519 24.754 56.478 24.2 57.22 24.089 57.714 25.527 59.074 100.0 59.816 72.339 76.384 74.441 77.249 47.771 77.62 22.982 END IONS BEGIN IONS TITLE=CCMSLIB00000427081 PEPMASS=60.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB02878-2154 Nitrate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[O-][N+]([O-])=O INCHI=InChI=1S/NO3/c2-1(3)4/q-1 INCHIAUX=NHNBFGGVMKEFGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427081 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427081 SCANS=2053 16.0 16.446 45.0 27.127 46.0 9.241 58.0 10.169 59.0 18.488 60.0 23.985 61.0 100.0 62.0 29.112 END IONS BEGIN IONS TITLE=CCMSLIB00000427082 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00849-1199 Rhamnose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427082 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427082 SCANS=2054 89.0 100.0 101.0 11.184 132.0 18.719 133.0 33.212 147.0 3.162 165.0 4.007 END IONS BEGIN IONS TITLE=CCMSLIB00000427083 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03290-2232 Gulonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(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-KKQCNMDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427083 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427083 SCANS=2055 61.0 60.9517709035 77.0 100.0 100.0 49.9740466277 END IONS BEGIN IONS TITLE=CCMSLIB00000427084 PEPMASS=221.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB03075-2192 Flavone [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427084 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427084 SCANS=2056 100.0 100.0 101.0 59.746 102.0 7.575 END IONS BEGIN IONS TITLE=CCMSLIB00000427085 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00748-1065 L-3-Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427085 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427085 SCANS=2057 103.434 16.227 107.098 13.946 120.488 25.757 120.741 45.344 121.625 11.609 124.405 53.715 124.784 100.0 125.542 82.512 167.486 20.304 END IONS BEGIN IONS TITLE=CCMSLIB00000427087 PEPMASS=299.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00795-1134 Pristanic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O INCHI=InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21) INCHIAUX=PAHGJZDQXIOYTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427087 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427087 SCANS=2059 58.332 33.157 60.786 8.586 62.259 7.0 66.555 7.264 68.886 40.027 70.482 6.471 72.323 8.322 74.041 7.264 76.741 7.0 78.95 6.208 80.669 7.793 83.982 6.737 90.487 5.945 91.346 39.498 92.083 6.471 99.938 6.471 104.111 6.737 109.388 11.227 115.403 5.945 123.872 6.471 130.5 5.945 137.005 9.908 140.442 5.945 147.07 7.0 147.93 6.471 150.63 6.471 150.876 6.471 152.471 14.397 157.258 9.115 165.605 11.227 166.956 7.0 167.201 7.0 172.971 100.0 175.303 8.586 180.459 9.641 180.704 8.586 184.019 7.793 187.088 6.737 190.279 8.322 190.525 7.0 196.908 8.056 198.627 43.198 220.356 5.945 226.985 7.793 228.459 6.208 237.053 6.737 241.964 8.322 243.56 9.115 251.908 6.208 257.31 5.945 266.887 5.945 274.131 6.737 276.832 6.471 280.147 6.208 283.708 8.586 287.023 9.378 290.339 10.434 292.794 5.945 293.654 7.793 296.724 7.0 298.443 6.737 303.6 7.53 306.056 5.945 306.301 5.945 310.231 8.586 312.932 6.737 317.107 6.471 320.177 6.208 326.808 8.849 337.0 6.471 338.597 6.471 343.631 7.264 345.105 9.908 END IONS BEGIN IONS TITLE=CCMSLIB00000427088 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02107-2004 Phthalic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1C(O)=O INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427088 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427088 SCANS=2060 135.0 1.639 148.0 3.186 149.0 100.0 167.0 1.357 END IONS BEGIN IONS TITLE=CCMSLIB00000427089 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60064-516 Tryptamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC1=CNC2=CC=CC=C12 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427089 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427089 SCANS=2061 91.105 3.594 115.066 8.938 117.049 42.5 127.075 19.0 128.246 3.25 132.017 7.25 161.001 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427090 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01587-1660 Phenylglyoxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427090 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427090 SCANS=2062 87.0 16.666 89.0 16.321 104.0 12.536 105.0 94.83 119.0 10.275 150.0 15.626 151.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427091 PEPMASS=113.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00300-512 Uracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC=CC(=O)N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427091 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427091 SCANS=2063 40.291 100.0 42.265 46.901 43.318 8.213 44.177 51.446 52.191 7.076 53.198 12.707 68.041 18.595 69.976 39.669 95.202 9.143 96.029 20.248 111.843 10.95 112.952 35.331 END IONS BEGIN IONS TITLE=CCMSLIB00000427092 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00434-635 Homoveratric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(CC(O)=O)C=C1OC INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427092 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427092 SCANS=2064 121.205 3.976 136.203 100.0 151.204 36.667 END IONS BEGIN IONS TITLE=CCMSLIB00000427093 PEPMASS=131.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00408-622 2-Methyl-3-ketovaleric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)C(C)C(O)=O INCHI=InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=QTLYPQZWYOHATR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427093 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427093 SCANS=2065 84.57 77.334 130.34 66.412 131.13 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427094 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03431-2307 L-Histidinol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@H](CO)CC1=CN=CN1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427094 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427094 SCANS=2066 81.0 16.82 95.0 4.484 124.0 72.259 142.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427095 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00719-1010 L-Homoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCO)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427095 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427095 SCANS=2067 44.267 65.476 56.089 100.0 73.891 41.071 118.718 5.394 120.021 19.048 END IONS BEGIN IONS TITLE=CCMSLIB00000427096 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00158-246 L-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427096 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427096 SCANS=2068 77.047 11.782 91.02 100.0 95.001 31.178 106.968 6.537 118.858 29.454 122.91 19.684 135.893 20.977 END IONS BEGIN IONS TITLE=CCMSLIB00000427097 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00669-920 Ortho-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=CC=C1O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427097 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427097 SCANS=2069 64.468 5.317 77.381 2.332 79.376 4.757 92.316 11.287 106.146 7.836 106.957 100.0 107.589 12.313 151.333 2.868 END IONS BEGIN IONS TITLE=CCMSLIB00000427098 PEPMASS=389.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00908-1297 5alpha-Cholestanol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=QYIXCDOBOSTCEI-QCYZZNICSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427098 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427098 SCANS=2070 43.0 80.92 45.0 67.514 46.0 71.34 55.0 65.394 57.0 74.946 67.0 76.437 69.0 96.613 71.0 72.213 79.0 63.025 80.0 66.354 81.0 82.68 83.0 100.0 91.0 62.924 95.0 82.594 105.0 71.806 107.0 68.146 112.0 65.079 145.0 67.588 END IONS BEGIN IONS TITLE=CCMSLIB00000427099 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01336-1521 3,4-Dihydroxybenzeneacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427099 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427099 SCANS=2071 51.0 51.964 67.0 4.935 77.0 100.0 105.0 7.948 122.0 14.433 123.0 62.913 END IONS BEGIN IONS TITLE=CCMSLIB00000427100 PEPMASS=153.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00508-727 Ribitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427100 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427100 SCANS=2072 41.358 52.703 43.326 100.0 45.301 35.473 53.256 16.892 55.263 5.448 57.214 39.527 61.188 36.318 69.152 33.446 71.174 11.486 73.141 11.486 99.125 6.672 153.093 6.25 END IONS BEGIN IONS TITLE=CCMSLIB00000427101 PEPMASS=183.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01973-1917 9-Methyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C1NC(=O)NC2=O INCHI=InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12) INCHIAUX=XJEJWDFDVPDMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427101 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427101 SCANS=2073 127.0 8.427 140.0 3.369 151.0 8.437 155.0 7.906 165.0 3.537 166.0 3.961 168.0 5.359 182.0 16.41 183.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427102 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02229-2042 3-Phenoxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCOC1=CC=CC=C1 INCHI=InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=BUSOTUQRURCMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427102 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427102 SCANS=2074 65.0 12.516 66.0 17.719 73.0 56.972 74.0 10.902 77.0 100.0 79.0 17.991 84.0 9.334 86.0 17.649 89.0 18.193 91.0 14.234 117.0 18.74 END IONS BEGIN IONS TITLE=CCMSLIB00000427105 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02835-2147 Danazol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3 INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 INCHIAUX=POZRVZJJTULAOH-LHZXLZLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427105 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427105 SCANS=2077 69.94 100.0 83.92 26.807 90.97 23.072 93.05 15.276 94.44 14.361 105.03 20.729 119.18 30.16 120.3 33.83 121.29 42.129 122.29 12.984 130.89 15.922 142.48 12.414 142.52 15.213 147.45 17.704 147.8 27.097 169.3 12.501 310.01 12.016 338.05 59.334 END IONS BEGIN IONS TITLE=CCMSLIB00000427106 PEPMASS=147.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00895-1262 Acetylcholine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427106 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427106 SCANS=2078 60.0 5.533 61.0 7.653 87.0 86.063 88.0 49.792 147.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427107 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01266-1500 L-Sorbose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 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-BGPJRJDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427107 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427107 SCANS=2079 41.0 22.702 45.0 51.071 59.0 8.627 61.0 47.08 73.0 100.0 75.0 33.8 84.0 9.775 85.0 86.202 87.0 27.032 89.0 26.308 93.0 13.86 99.0 10.439 103.0 20.176 116.0 16.613 117.0 54.127 121.0 11.578 148.0 9.24 149.0 19.515 END IONS BEGIN IONS TITLE=CCMSLIB00000427108 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01586-1658 Glucose 1-phosphate [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427108 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427108 SCANS=2080 56.672 82.376 67.794 100.0 102.275 75.337 117.724 78.882 145.534 82.376 156.782 75.337 159.501 96.505 166.299 75.337 168.648 89.466 195.595 82.376 202.641 82.376 245.786 100.0 248.382 82.376 273.604 89.466 295.859 89.466 END IONS BEGIN IONS TITLE=CCMSLIB00000427109 PEPMASS=158.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00959-1365 Tiglylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C\C=C(/C)C(=O)NCC(O)=O INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+ INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427109 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427109 SCANS=2081 58.0 12.509 60.0 14.226 61.0 22.626 62.0 18.974 63.0 100.0 64.0 77.369 65.0 26.392 78.0 67.279 79.0 88.416 80.0 30.646 END IONS BEGIN IONS TITLE=CCMSLIB00000427110 PEPMASS=199.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00529-751 5-Dodecenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCC(O)=O INCHI=InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- INCHIAUX=IJBFSOLHRKELLR-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427110 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427110 SCANS=2082 40.0 38.962 41.0 99.405 42.0 45.72 43.0 78.195 54.0 100.0 55.0 96.238 56.0 27.271 57.0 36.217 66.0 19.516 68.0 38.47 69.0 26.313 77.0 18.961 78.0 25.335 82.0 20.322 90.0 33.573 91.0 21.878 114.0 27.118 128.0 20.013 142.0 19.743 END IONS BEGIN IONS TITLE=CCMSLIB00000427111 PEPMASS=89.0239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01311-1515 D-Lactic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)C(O)=O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=JVTAAEKCZFNVCJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427111 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427111 SCANS=2083 17.0 85.272 41.0 17.554 42.0 13.049 43.0 60.732 44.0 25.003 45.0 73.685 86.0 12.217 87.0 27.585 88.0 51.492 89.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427112 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00748-1067 L-3-Phenyllactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427112 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427112 SCANS=2084 51.516 21.607 52.905 30.169 53.537 51.098 54.674 21.799 56.19 48.246 56.695 84.397 58.084 100.0 58.716 55.667 65.158 32.263 66.8 54.334 70.085 58.138 70.716 76.027 71.98 12.664 78.548 60.425 82.338 44.25 83.475 88.775 83.727 34.926 84.612 50.149 90.423 13.805 95.476 30.741 96.36 24.27 99.771 32.832 108.361 24.842 118.341 10.762 164.706 18.563 183.658 10.762 217.394 11.142 END IONS BEGIN IONS TITLE=CCMSLIB00000427113 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00701-980 Hexanoylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(=O)NCC(O)=O INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427113 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427113 SCANS=2085 41.67 21.961 43.656 100.0 55.545 5.318 71.442 8.771 76.368 4.869 END IONS BEGIN IONS TITLE=CCMSLIB00000427115 PEPMASS=199.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00529-749 5-Dodecenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC\C=C/CCCC(O)=O INCHI=InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- INCHIAUX=IJBFSOLHRKELLR-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427115 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427115 SCANS=2087 137.0 11.417 138.0 25.033 166.0 9.585 171.0 12.781 181.0 12.938 198.0 29.933 199.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427116 PEPMASS=105.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02006-1946 2,3-Diaminopropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC[C@H](N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427116 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427116 SCANS=2088 69.0 22.84 70.0 84.788 73.0 25.866 76.0 37.946 87.0 36.779 88.0 73.094 102.0 12.3 103.0 30.583 104.0 56.435 105.0 100.0 106.0 19.656 END IONS BEGIN IONS TITLE=CCMSLIB00000427117 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01891-1799 m-Aminobenzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=CC(=C1)C(O)=O INCHI=InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=XFDUHJPVQKIXHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427117 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427117 SCANS=2089 65.172 100.0 75.111 8.795 77.117 59.88 92.163 24.102 93.302 17.515 94.294 4.978 102.992 3.78 120.739 14.222 137.714 11.527 END IONS BEGIN IONS TITLE=CCMSLIB00000427118 PEPMASS=91.0031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02329-2061 Oxalic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(O)=O INCHI=InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) INCHIAUX=MUBZPKHOEPUJKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427118 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427118 SCANS=2090 55.0 14.2995171846 73.1 100.0 91.1 23.8647338834 END IONS BEGIN IONS TITLE=CCMSLIB00000427119 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00802-1143 Pterin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC2=NC=CN=C2C(=O)N1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427119 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427119 SCANS=2091 40.389 11.625 42.372 27.0 52.295 16.5 65.169 20.0 67.206 51.5 68.229 100.0 69.299 37.75 79.12 14.688 92.057 89.0 94.04 27.5 96.062 11.0 118.986 33.25 120.961 19.25 164.046 12.188 END IONS BEGIN IONS TITLE=CCMSLIB00000427120 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00010-13 2-Methoxyestrone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 INCHI=InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 INCHIAUX=WHEUWNKSCXYKBU-QPWUGHHJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427120 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427120 SCANS=2092 137.0 3.637 163.0 4.848 187.0 8.995 189.0 4.298 227.0 3.212 283.0 17.658 301.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427121 PEPMASS=110.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00965-1371 Hypotaurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS(O)=O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427121 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427121 SCANS=2093 63.0 4.678 64.0 3.965 65.0 100.0 92.0 4.268 108.0 3.952 109.0 9.744 110.0 17.011 END IONS BEGIN IONS TITLE=CCMSLIB00000427122 PEPMASS=146.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01257-1492 Spermidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCNCCCN INCHI=InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427122 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427122 SCANS=2094 70.0 6.819 72.0 100.0 84.0 42.134 END IONS BEGIN IONS TITLE=CCMSLIB00000427123 PEPMASS=149.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01900-1816 Ribonolactone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1OC(=O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 INCHIAUX=CUOKHACJLGPRHD-BXXZVTAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427123 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427123 SCANS=2095 103.079 18.471 103.703 11.823 130.414 57.347 131.288 100.0 131.537 72.719 END IONS BEGIN IONS TITLE=CCMSLIB00000427124 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00193-310 Isocitric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(C(CC(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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427124 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427124 SCANS=2096 55.296 27.124 56.305 19.772 70.433 12.501 73.966 11.061 82.922 13.299 85.319 14.578 92.384 15.856 92.888 12.101 95.664 9.703 98.691 18.173 103.99 9.144 108.027 28.722 109.162 14.658 109.919 19.772 110.928 27.843 121.147 15.216 122.535 23.607 123.923 16.495 129.6 14.897 132.88 12.66 134.268 17.375 135.403 18.893 136.286 21.929 145.118 24.567 148.272 16.575 150.164 14.977 151.426 14.418 152.435 100.0 152.94 39.269 156.22 12.899 164.674 33.277 166.062 8.665 170.099 15.856 173.127 19.612 175.272 24.807 176.281 18.573 176.534 8.905 192.432 20.491 192.937 90.57 193.568 16.335 201.138 49.258 230.539 24.086 END IONS BEGIN IONS TITLE=CCMSLIB00000427125 PEPMASS=186.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01721-1680 DL-O-Phosphoserine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(COP(O)(O)=O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427125 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427125 SCANS=2097 42.662 100.0 43.862 4.204 44.89 2.111 60.473 2.865 70.355 37.5 81.251 11.31 88.258 23.363 99.173 7.292 END IONS BEGIN IONS TITLE=CCMSLIB00000427126 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00733-1035 Hyodeoxycholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)C2C[C@H](O)CC[C@]12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1 INCHIAUX=DGABKXLVXPYZII-CDONHWFASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427126 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427126 SCANS=2098 152.0 1.697 254.0 5.055 255.0 3.545 390.0 7.953 391.0 100.0 392.0 15.931 END IONS BEGIN IONS TITLE=CCMSLIB00000427127 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00246-420 Tetrahydrofuran [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1CCOC1 INCHI=InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 INCHIAUX=WYURNTSHIVDZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427127 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427127 SCANS=2099 31.0 69.095 39.0 72.692 40.0 69.427 41.0 73.019 42.0 69.812 43.0 93.099 44.0 73.782 45.0 84.412 55.0 78.032 57.0 68.703 58.0 69.702 71.0 71.333 72.0 82.743 73.0 100.0 74.0 78.376 END IONS BEGIN IONS TITLE=CCMSLIB00000427128 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00883-1245 L-Valine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)[C@H](N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427128 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427128 SCANS=2100 55.234 100.0 57.185 18.678 59.144 5.244 72.122 58.621 117.909 3.269 END IONS BEGIN IONS TITLE=CCMSLIB00000427129 PEPMASS=115.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00535-757 Caproic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCC(O)=O INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427129 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427129 SCANS=2101 58.192 27.459 110.385 5.149 111.36 7.377 112.305 12.193 113.218 22.029 114.092 44.262 115.106 100.0 116.355 6.66 END IONS BEGIN IONS TITLE=CCMSLIB00000427130 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00805-1148 Pyrrolidonecarboxylic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1CCC(=O)N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) INCHIAUX=ODHCTXKNWHHXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427130 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427130 SCANS=2102 41.681 34.593 56.514 68.314 84.341 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427131 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00455-667 Allocystathionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCSCC(N)C(O)=O)C(O)=O 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-ROLXFIACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427131 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427131 SCANS=2103 44.371 3.496 56.206 9.163 61.155 4.926 88.066 100.0 133.88 3.099 END IONS BEGIN IONS TITLE=CCMSLIB00000427132 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01870-1758 Benzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427132 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427132 SCANS=2104 74.906 4.901 75.756 7.194 76.997 100.0 77.527 6.295 118.225 3.867 119.13 7.644 120.012 15.288 121.05 36.511 END IONS BEGIN IONS TITLE=CCMSLIB00000427133 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00020-34 p-Hydroxyphenylacetic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CC1=CC=C(O)C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427133 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427133 SCANS=2105 45.597 9.746 65.465 4.131 77.389 57.062 79.392 100.0 93.314 27.119 105.265 21.186 105.858 5.014 107.16 59.887 151.255 6.427 END IONS BEGIN IONS TITLE=CCMSLIB00000427134 PEPMASS=132.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00466-676 3-Methylindole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=CNC2=C1C=CC=C2 INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427134 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427134 SCANS=2106 51.184 6.156 63.936 10.125 77.064 30.25 79.015 5.531 89.107 100.0 90.216 63.5 102.947 5.563 116.779 38.5 129.879 5.844 END IONS BEGIN IONS TITLE=CCMSLIB00000427135 PEPMASS=333.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00363-576 17a-Hydroxypregnenolone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 INCHIAUX=JERGUCIJOXJXHF-TVWVXWENSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427135 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427135 SCANS=2107 132.0 23.857 254.0 20.255 271.0 21.137 296.0 22.18 297.0 20.574 314.0 33.026 315.0 47.315 332.0 100.0 333.0 45.696 END IONS BEGIN IONS TITLE=CCMSLIB00000427136 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01129-1428 N-Acetylmannosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=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-OZRXBMAMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427136 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427136 SCANS=2108 61.0 4.219 69.0 5.7 70.0 3.487 81.0 6.774 84.0 100.0 96.0 25.351 97.0 6.8 98.0 10.404 109.0 5.35 126.0 21.442 138.0 38.903 144.0 11.188 END IONS BEGIN IONS TITLE=CCMSLIB00000427138 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00077-127 Dehydroepiandrosterone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-INNQQZFDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427138 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427138 SCANS=2110 67.182 20.27 69.141 10.248 79.134 18.919 81.124 68.468 83.131 15.315 91.109 27.928 93.1 34.459 95.098 25.676 97.074 20.27 105.076 34.91 107.067 24.324 109.05 13.851 117.044 16.892 119.035 23.649 121.026 18.243 128.935 14.358 131.019 40.09 133.034 63.964 135.001 19.82 143.004 31.757 145.011 74.775 147.002 37.613 155.052 21.847 157.004 76.577 158.995 61.261 168.942 24.324 171.019 57.207 172.987 22.297 182.958 41.441 185.043 24.324 196.998 70.27 210.999 26.351 213.045 100.0 224.946 24.775 253.068 32.432 END IONS BEGIN IONS TITLE=CCMSLIB00000427140 PEPMASS=69.0453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01525-1627 Imidazole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=CN=C1 INCHI=InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INCHIAUX=RAXXELZNTBOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427140 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427140 SCANS=2112 41.42 18.012 42.416 84.225 42.541 85.496 68.323 21.85 69.319 100.0 69.568 98.385 END IONS BEGIN IONS TITLE=CCMSLIB00000427141 PEPMASS=135.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00156-241 L-Malic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427141 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427141 SCANS=2113 27.0 31.278 29.0 38.75 41.0 35.271 42.0 24.594 43.0 100.0 44.0 25.031 45.0 69.17 51.0 29.104 53.0 31.258 55.0 28.482 57.0 40.038 65.0 25.391 71.0 77.825 77.0 64.883 78.0 20.226 79.0 20.655 85.0 35.992 91.0 26.812 END IONS BEGIN IONS TITLE=CCMSLIB00000427142 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00205-329 Phenylpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=O)CC1=CC=CC=C1 INCHI=InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) INCHIAUX=BTNMPGBKDVTSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427142 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427142 SCANS=2114 77.0 100.0 78.0 14.63 105.0 27.689 END IONS BEGIN IONS TITLE=CCMSLIB00000427143 PEPMASS=168.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00263-457 Phosphoenolpyruvic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C(=C)OP(O)(O)=O INCHI=InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) INCHIAUX=DTBNBXWJWCWCIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427143 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427143 SCANS=2115 43.0 6.809 98.0 34.67 123.0 20.222 136.0 8.106 137.0 71.519 150.0 16.407 151.0 100.0 168.0 10.126 169.0 38.595 END IONS BEGIN IONS TITLE=CCMSLIB00000427144 PEPMASS=111.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02434-2107 Hydroquinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=C(O)C=C1 INCHI=InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427144 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427144 SCANS=2116 43.0 8.493 54.0 17.685 55.0 12.982 68.0 35.915 69.0 22.788 70.0 17.144 82.0 22.783 83.0 13.828 92.0 17.243 93.0 11.899 110.0 100.0 111.0 37.935 END IONS BEGIN IONS TITLE=CCMSLIB00000427145 PEPMASS=59.0497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03366-2272 Propanal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC=O INCHI=InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 INCHIAUX=NBBJYMSMWIIQGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427145 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427145 SCANS=2117 15.0 52.419 28.0 23.528 29.0 23.56 30.0 25.113 31.0 40.816 41.0 42.577 42.0 100.0 43.0 72.706 44.0 28.97 57.0 24.631 58.0 89.949 59.0 52.233 END IONS BEGIN IONS TITLE=CCMSLIB00000427147 PEPMASS=76.0762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00925-1313 Trimethylamine N-oxide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[N+](C)(C)[O-] INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427147 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427147 SCANS=2119 42.327 5.641 43.381 5.641 58.215 100.0 60.05 29.744 75.9 11.41 END IONS BEGIN IONS TITLE=CCMSLIB00000427148 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01372-1543 Thiamine pyrophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N INCHI=InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 INCHIAUX=AYEKOFBPNLCAJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427148 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427148 SCANS=2120 80.0 35.774 81.0 34.596 82.0 10.996 121.0 43.373 122.0 100.0 123.0 52.904 125.0 26.768 126.0 29.812 127.0 15.118 223.0 5.199 224.0 5.512 END IONS BEGIN IONS TITLE=CCMSLIB00000427149 PEPMASS=307.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00021-37 Iodotyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O INCHI=InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 INCHIAUX=UQTZMGFTRHFAAM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427149 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427149 SCANS=2121 94.043 22.297 107.978 5.18 118.01 9.009 134.921 100.0 163.818 19.595 244.835 9.122 248.818 38.964 261.86 73.874 272.825 5.462 290.836 9.065 END IONS BEGIN IONS TITLE=CCMSLIB00000427150 PEPMASS=183.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03099-2195 1-Methyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C(=O)NC2=C(NC(=O)N2)C1=O INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427150 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427150 SCANS=2122 104.0 40.15 105.0 28.115 107.0 36.678 133.0 33.605 134.0 100.0 135.0 43.059 END IONS BEGIN IONS TITLE=CCMSLIB00000427151 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02210-2031 2-Phenylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(C(O)=O)C1=CC=CC=C1 INCHI=InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) INCHIAUX=ZGUNAGUHMKGQNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427151 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427151 SCANS=2123 78.0 8.543 106.0 14.22 107.0 6.498 134.0 100.0 151.0 7.882 END IONS BEGIN IONS TITLE=CCMSLIB00000427152 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00246-418 Tetrahydrofuran [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C1CCOC1 INCHI=InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 INCHIAUX=WYURNTSHIVDZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427152 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427152 SCANS=2124 45.0 17.244 55.0 100.0 73.0 96.398 END IONS BEGIN IONS TITLE=CCMSLIB00000427153 PEPMASS=162.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00510-733 Aminoadipic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CCCC(O)=O)C(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) INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427153 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427153 SCANS=2125 43.252 5.699 55.161 100.0 56.324 51.471 70.115 19.669 97.934 13.419 115.959 3.102 162.038 2.849 END IONS BEGIN IONS TITLE=CCMSLIB00000427154 PEPMASS=74.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01888-1790 N,N-Dimethylformamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C=O INCHI=InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 INCHIAUX=ZMXDDKWLCZADIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427154 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427154 SCANS=2126 30.33 52.706 31.36 74.631 42.1 100.0 44.14 16.769 46.13 42.724 58.09 16.738 59.29 9.516 73.79 13.16 END IONS BEGIN IONS TITLE=CCMSLIB00000427155 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00625-851 Gluconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427155 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427155 SCANS=2127 55.889 39.94 58.645 27.806 68.042 86.399 68.794 91.21 69.796 44.754 70.799 52.707 72.428 56.891 72.929 60.239 73.555 15.038 75.811 43.08 76.813 22.362 78.818 15.038 81.825 37.222 83.203 16.712 87.087 24.455 95.482 16.294 98.364 58.776 111.145 28.85 112.523 32.827 112.648 32.827 113.526 21.944 113.651 21.944 115.029 100.0 119.916 68.4 125.054 70.496 141.093 51.452 146.356 31.99 END IONS BEGIN IONS TITLE=CCMSLIB00000427156 PEPMASS=154.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04816-2412 FAPy-adenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=NC=NC(N)=C1NC=O INCHI=InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9) INCHIAUX=MVYUVUOSXNYQLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427156 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427156 SCANS=2128 126.0 34.775 136.0 10.779 154.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427157 PEPMASS=122.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01020-1392 N,N-Dimethylaniline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=JLTDJTHDQAWBAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427157 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427157 SCANS=2129 51.0 12.838 65.0 8.166 77.0 100.0 79.0 17.268 106.0 42.97 END IONS BEGIN IONS TITLE=CCMSLIB00000427158 PEPMASS=159.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11624-2492 Decyl alcohol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCO INCHI=InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 INCHIAUX=MWKFXSUHUHTGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427158 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427158 SCANS=2130 57.42 29.442 58.09 51.094 117.4 55.714 117.54 100.0 118.76 24.693 158.48 33.918 158.72 83.871 159.51 76.722 END IONS BEGIN IONS TITLE=CCMSLIB00000427159 PEPMASS=229.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00623-846 Dodecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427159 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427159 SCANS=2131 167.234 4.15 211.18 17.188 229.182 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427160 PEPMASS=367.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02368-2087 Nervonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- INCHIAUX=GWHCXVQVJPWHRF-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427160 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427160 SCANS=2132 54.0 12.297 56.0 23.78 57.0 66.815 66.0 15.444 67.0 6.542 68.0 39.782 69.0 28.912 70.0 100.0 71.0 26.127 80.0 40.553 81.0 10.386 82.0 29.52 83.0 24.662 84.0 32.13 85.0 13.126 92.0 13.273 93.0 4.825 94.0 18.776 95.0 18.42 96.0 33.083 97.0 15.479 106.0 14.563 107.0 5.955 108.0 17.046 109.0 5.198 110.0 18.981 111.0 6.542 120.0 18.072 121.0 7.583 124.0 12.288 125.0 4.825 134.0 18.178 135.0 13.565 137.0 6.205 138.0 6.833 148.0 18.993 149.0 6.358 152.0 5.203 162.0 6.133 163.0 5.113 177.0 7.555 END IONS BEGIN IONS TITLE=CCMSLIB00000427161 PEPMASS=197.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00625-849 Gluconic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427161 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427161 SCANS=2133 57.017 24.875 71.3 18.304 82.451 15.55 96.359 21.445 96.61 12.023 110.268 29.849 111.395 9.318 112.774 28.98 112.899 28.98 113.651 41.154 115.405 19.512 122.297 18.449 127.56 20.333 135.83 17.145 136.958 42.458 137.71 18.836 139.464 14.342 153.248 19.173 154.376 16.275 155.379 43.958 155.504 48.403 156.506 16.469 178.186 16.275 178.938 100.0 179.565 48.258 180.693 15.261 196.107 24.971 196.984 32.022 197.611 45.503 END IONS BEGIN IONS TITLE=CCMSLIB00000427163 PEPMASS=732.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01348-1529 SM(d18:1/18:0) [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\C=C\CCCCCCCCCCCCC INCHI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 INCHIAUX=LKQLRGMMMAHREN-YJFXYUILSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427163 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427163 SCANS=2135 183.0 20.017 184.0 100.0 185.0 12.228 END IONS BEGIN IONS TITLE=CCMSLIB00000427164 PEPMASS=195.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02545-2116 Galacturonic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 INCHIAUX=IAJILQKETJEXLJ-RSJOWCBRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427164 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427164 SCANS=2136 85.0 15.046 99.0 9.581 117.0 11.818 119.0 19.036 130.0 15.542 131.0 38.033 145.0 5.353 149.0 3.25 162.0 8.116 163.0 100.0 167.0 3.431 195.0 23.218 END IONS BEGIN IONS TITLE=CCMSLIB00000427166 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02064-1977 N-Acetylputrescine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427166 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427166 SCANS=2138 70.0 2.323 72.0 100.0 114.0 4.095 130.0 2.349 131.0 5.066 END IONS BEGIN IONS TITLE=CCMSLIB00000427167 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00555-777 3-Methyladipic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](CCC(O)=O)CC(O)=O INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=SYEOWUNSTUDKGM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427167 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427167 SCANS=2139 53.573 5.0 54.547 6.371 67.466 11.935 81.144 58.71 95.292 100.0 97.287 93.548 115.189 33.548 159.063 9.919 END IONS BEGIN IONS TITLE=CCMSLIB00000427169 PEPMASS=159.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00798-1137 Oenanthic ether [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCCCCCC(=O)OCC INCHI=InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 INCHIAUX=TVQGDYNRXLTQAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427169 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427169 SCANS=2141 48.0 34.725 63.0 95.245 64.0 100.0 65.0 74.418 66.0 62.307 78.0 81.307 79.0 54.658 80.0 58.176 81.0 74.385 END IONS BEGIN IONS TITLE=CCMSLIB00000427172 PEPMASS=175.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00517-740 L-Arginine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CCCN=C(N)N)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427172 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427172 SCANS=2144 60.176 43.137 70.127 28.235 112.045 3.725 115.964 33.725 129.985 10.98 157.687 19.706 174.943 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427173 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01545-1644 Pyridoxal [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(O)C(C=O)=C(CO)C=N1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427173 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427173 SCANS=2145 53.254 13.318 65.199 5.023 67.174 59.346 77.16 8.82 79.041 10.572 94.039 100.0 106.047 18.692 122.006 28.738 149.936 77.57 END IONS BEGIN IONS TITLE=CCMSLIB00000427174 PEPMASS=303.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02899-2156 Ellagic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427174 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427174 SCANS=2146 84.0 6.471 85.0 6.261 122.0 17.257 123.0 6.379 146.0 16.582 147.0 10.612 150.0 30.422 151.0 9.475 172.0 9.254 200.0 19.502 201.0 11.745 212.0 8.496 228.0 34.665 229.0 25.756 230.0 20.0 231.0 14.643 240.0 14.478 241.0 9.0 246.0 23.871 247.0 6.626 256.0 89.918 257.0 30.064 274.0 53.999 275.0 38.462 284.0 62.642 285.0 20.262 302.0 100.0 303.0 45.04 END IONS BEGIN IONS TITLE=CCMSLIB00000427175 PEPMASS=241.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00192-309 L-Cystine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427175 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427175 SCANS=2147 46.256 5.702 48.176 5.154 55.217 4.386 59.12 3.289 73.983 100.0 76.028 7.456 87.02 2.997 119.888 15.789 121.879 2.257 END IONS BEGIN IONS TITLE=CCMSLIB00000427177 PEPMASS=225.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00732-1032 Hydroxykynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427177 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427177 SCANS=2149 98.981 1.808 110.012 23.452 135.948 2.44 151.962 8.69 161.925 18.214 165.939 13.214 179.299 5.149 189.912 8.452 207.896 100.0 224.937 14.881 END IONS BEGIN IONS TITLE=CCMSLIB00000427178 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00177-285 L-Histidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC=N1)C(O)=O 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427178 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427178 SCANS=2150 41.32 13.043 54.228 21.957 56.008 100.0 66.115 27.065 68.121 10.652 81.1 81.304 82.24 91.739 83.231 46.522 92.988 31.739 109.834 31.304 155.786 8.152 END IONS BEGIN IONS TITLE=CCMSLIB00000427179 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01870-1757 Benzoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC=C1 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427179 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427179 SCANS=2151 77.082 100.0 120.246 3.468 121.034 13.872 END IONS BEGIN IONS TITLE=CCMSLIB00000427180 PEPMASS=164.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00473-691 6-Dimethylaminopurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN(C)C1=NC=NC2=C1NC=N2 INCHI=InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) INCHIAUX=BVIAOQMSVZHOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427180 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427180 SCANS=2152 42.31 7.216 54.145 5.799 65.942 38.402 67.308 19.072 68.362 7.023 71.094 5.928 79.792 19.072 81.267 12.436 92.885 100.0 94.36 14.24 95.375 5.928 107.305 13.466 108.195 7.345 119.657 75.258 121.391 22.423 122.327 9.665 147.93 5.284 163.781 16.495 END IONS BEGIN IONS TITLE=CCMSLIB00000427181 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01476-1597 3-Hydroxyanthranilic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=C(O)C=CC=C1C(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427181 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427181 SCANS=2153 63.0 5.863 78.0 1.863 80.0 100.0 91.0 1.632 108.0 3.488 136.0 3.3 END IONS BEGIN IONS TITLE=CCMSLIB00000427182 PEPMASS=310.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00230-385 N-Acetylneuraminic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(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-PFQGKNLYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427182 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427182 SCANS=2154 60.223 1.752 120.975 1.776 154.001 3.409 166.923 11.269 169.991 1.361 171.967 2.746 178.83 4.972 195.743 1.515 196.688 6.913 213.868 2.415 214.852 4.522 231.954 7.292 249.955 4.001 255.968 5.327 273.978 100.0 292.012 32.197 310.023 15.246 END IONS BEGIN IONS TITLE=CCMSLIB00000427183 PEPMASS=171.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01460-1586 Diethylthiophosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCOP(O)(=S)OCC INCHI=InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9) INCHIAUX=PKUWKAXTAVNIJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427183 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427183 SCANS=2155 97.0 2.206 115.0 100.0 143.0 62.531 171.0 15.11 END IONS BEGIN IONS TITLE=CCMSLIB00000427184 PEPMASS=205.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00929-1323 L-Tryptophan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O 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-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427184 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427184 SCANS=2156 74.043 7.309 77.056 11.653 90.881 100.0 102.965 8.157 114.972 69.915 117.018 78.39 118.165 33.475 127.206 5.032 129.939 30.085 131.898 12.076 142.15 30.932 143.196 20.975 145.702 4.714 END IONS BEGIN IONS TITLE=CCMSLIB00000427185 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02072-1982 4-Methoxyphenylacetic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC=C(CC(O)=O)C=C1 INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) INCHIAUX=NRPFNQUDKRYCNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427185 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427185 SCANS=2157 77.0 27.708 78.0 9.914 91.0 19.587 106.0 5.424 121.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427187 PEPMASS=148.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02393-2099 N-Methyl-D-aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427187 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427187 SCANS=2159 42.0 100.0 60.0 13.488 70.0 18.19 84.0 19.051 88.0 65.469 102.0 6.566 END IONS BEGIN IONS TITLE=CCMSLIB00000427188 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01930-1869 Ranitidine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427188 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427188 SCANS=2160 57.229 60.176 80.152 10.078 95.811 10.567 96.813 17.167 135.024 18.633 149.557 100.0 314.472 24.985 314.974 45.512 344.179 10.324 END IONS BEGIN IONS TITLE=CCMSLIB00000427189 PEPMASS=143.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00469-683 5-Hydroxymethyluracil [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCC1=CNC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427189 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427189 SCANS=2161 82.09 38.306 124.978 100.0 142.858 3.579 END IONS BEGIN IONS TITLE=CCMSLIB00000427190 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00729-1025 Alpha-Hydroxyisobutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(C)(O)C(O)=O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427190 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427190 SCANS=2162 41.609 52.941 43.728 9.244 45.442 100.0 57.392 88.235 100.98 10.609 101.845 25.84 103.225 92.437 END IONS BEGIN IONS TITLE=CCMSLIB00000427191 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00251-430 Taurine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCS(O)(=O)=O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427191 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427191 SCANS=2163 44.313 11.574 108.0 30.401 125.939 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427192 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00174-275 L-Fucose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-DHVFOXMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427192 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427192 SCANS=2164 43.0 30.119 55.0 22.601 57.0 30.146 67.0 37.666 69.0 100.0 71.0 20.318 77.0 23.724 79.0 20.317 83.0 36.771 95.0 28.563 101.0 34.337 END IONS BEGIN IONS TITLE=CCMSLIB00000427193 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01964-1912 Caffeic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)\C=C/C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427193 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427193 SCANS=2165 64.0 12.995 76.0 16.001 77.0 12.629 78.0 17.388 79.0 16.984 88.0 100.0 89.0 24.513 90.0 7.053 92.0 22.477 96.0 5.637 106.0 21.813 107.0 9.814 116.0 75.063 134.0 22.376 162.0 35.893 163.0 19.119 164.0 16.845 165.0 12.75 END IONS BEGIN IONS TITLE=CCMSLIB00000427194 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01238-1479 N-Acetylserotonin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427194 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427194 SCANS=2166 67.0 1.922 105.0 3.908 115.0 16.646 117.0 9.697 132.0 22.149 133.0 3.263 142.0 7.279 143.0 2.971 160.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427195 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00244-413 Riboflavin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427195 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427195 SCANS=2167 43.0 7.386 56.0 7.576 57.0 5.646 68.0 12.846 69.0 5.216 70.0 12.974 71.0 10.365 73.0 4.503 81.0 4.765 98.0 9.581 99.0 8.76 171.0 18.045 172.0 14.303 197.0 18.491 198.0 8.863 199.0 5.658 241.0 5.28 242.0 100.0 243.0 72.681 244.0 9.492 377.0 5.818 END IONS BEGIN IONS TITLE=CCMSLIB00000427196 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00308-527 3b-Hydroxy-5-cholenoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C24H38O3/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/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=HIAJCGFYHIANNA-QIZZZRFXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427196 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427196 SCANS=2168 50.821 6.405 52.713 6.405 56.875 8.793 61.668 8.113 69.363 6.405 85.508 6.405 85.634 6.405 89.923 7.429 93.833 8.113 102.411 7.085 106.069 11.869 122.342 9.137 122.721 7.429 128.019 6.405 134.957 7.429 143.157 9.821 151.231 8.113 155.268 6.745 159.431 8.113 159.81 8.793 164.856 95.22 165.739 8.113 167.632 6.405 169.776 8.453 171.669 6.405 180.122 10.161 183.402 6.745 193.495 7.429 200.056 100.0 200.561 9.477 208.635 7.769 210.654 6.405 212.799 9.137 217.215 8.793 217.594 7.769 221.253 6.745 227.309 6.405 229.202 9.477 233.24 6.745 237.277 8.113 241.441 11.185 241.567 10.161 245.731 7.429 249.264 6.745 253.933 6.745 262.388 7.085 269.076 7.085 274.376 9.477 278.287 7.085 281.19 6.745 281.316 6.745 282.452 6.745 282.578 8.453 286.49 7.769 286.616 7.429 291.033 6.405 294.945 7.085 299.109 6.745 303.148 6.405 305.041 12.553 307.06 7.429 308.953 7.085 313.244 7.085 319.554 7.429 329.903 7.085 331.796 7.429 335.834 7.085 348.077 6.405 352.494 8.793 360.698 8.793 365.746 6.405 365.873 6.405 369.154 8.453 370.669 7.085 372.815 8.793 372.941 8.793 376.222 7.429 382.533 6.405 384.932 7.429 389.223 7.429 393.262 6.745 397.428 7.429 399.573 8.113 400.709 8.113 401.846 7.085 404.749 9.821 405.885 8.113 END IONS BEGIN IONS TITLE=CCMSLIB00000427198 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB60268-1975 N-Acetylputrescinium [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427198 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427198 SCANS=2170 72.0 59.069 114.0 100.0 131.0 43.851 END IONS BEGIN IONS TITLE=CCMSLIB00000427199 PEPMASS=370.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB05008-2440 Lansoprazole [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) INCHIAUX=MJIHNNLFOKEZEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427199 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427199 SCANS=2171 118.91 83.431 135.89 49.628 204.52 16.279 233.86 29.871 251.82 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427200 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01366-1532 Purine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N1C=NC2=C1C=NC=N2 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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427200 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427200 SCANS=2172 52.245 13.315 67.149 58.424 94.054 100.0 120.921 69.565 END IONS BEGIN IONS TITLE=CCMSLIB00000427203 PEPMASS=159.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00462-671 Allantoin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)NC1NC(=O)NC1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427203 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427203 SCANS=2175 61.165 61.012 73.098 14.435 88.069 6.399 98.982 31.548 115.968 100.0 158.893 19.94 END IONS BEGIN IONS TITLE=CCMSLIB00000427204 PEPMASS=464.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00536-759 Adenylsuccinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O INCHI=InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1 INCHIAUX=OFBHPPMPBOJXRT-DPXQIYNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427204 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427204 SCANS=2176 96.0 6.739 97.0 4.005 135.0 4.975 136.0 4.217 161.0 9.363 162.0 9.108 189.0 2.697 191.0 8.224 205.0 6.85 206.0 6.32 233.0 5.058 234.0 5.647 251.0 96.296 252.0 100.0 253.0 24.087 464.0 4.692 END IONS BEGIN IONS TITLE=CCMSLIB00000427205 PEPMASS=73.0653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00474-692 Butanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)=O INCHI=InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INCHIAUX=ZWEHNKRNPOVVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427205 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427205 SCANS=2177 31.0 5.302 43.0 6.015 45.0 7.878 55.0 60.163 73.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427206 PEPMASS=169.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00289-489 Uric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC2=C(N1)C(=O)NC(=O)N2 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427206 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427206 SCANS=2178 125.958 1.563 140.948 7.292 151.863 4.129 168.916 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427207 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00626-854 Deoxycholic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427207 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427207 SCANS=2179 43.434 13.449 57.291 14.082 69.208 61.392 71.197 14.715 109.095 4.391 123.094 5.775 125.068 4.47 205.045 3.837 259.128 5.538 283.199 4.193 287.253 4.272 295.188 4.035 297.266 4.747 309.264 5.498 311.24 16.456 315.302 4.233 317.318 6.131 325.223 9.177 327.285 44.937 329.254 7.041 341.237 3.6 343.3 92.405 344.354 3.995 345.284 100.0 347.292 9.652 355.26 19.146 389.199 5.38 390.3 5.024 391.316 77.215 END IONS BEGIN IONS TITLE=CCMSLIB00000427208 PEPMASS=72.0449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04296-2380 Acrylamide [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C=C INCHI=InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INCHIAUX=HRPVXLWXLXDGHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427208 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427208 SCANS=2180 44.117 14.314 54.871 100.0 71.829 8.447 END IONS BEGIN IONS TITLE=CCMSLIB00000427210 PEPMASS=131.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00622-844 Ethylmalonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427210 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427210 SCANS=2182 41.657 100.0 43.636 7.455 45.646 20.181 87.366 7.003 END IONS BEGIN IONS TITLE=CCMSLIB00000427211 PEPMASS=143.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02818-2138 Alloxan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC(=O)C(=O)C(=O)N1 INCHI=InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) INCHIAUX=HIMXGTXNXJYFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427211 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427211 SCANS=2183 41.0 19.377 51.0 16.449 52.0 13.348 55.0 73.452 59.0 14.946 72.0 10.788 73.0 13.392 74.0 12.935 77.0 100.0 81.0 9.006 82.0 12.62 83.0 27.325 84.0 9.099 97.0 10.195 END IONS BEGIN IONS TITLE=CCMSLIB00000427212 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00783-1117 Propionylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(=O)NCC(O)=O INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427212 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427212 SCANS=2184 48.598 2.019 57.487 100.0 76.353 18.258 END IONS BEGIN IONS TITLE=CCMSLIB00000427213 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00068-110 Epinephrine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CNC[C@H](O)C1=CC=C(O)C(O)=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427213 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427213 SCANS=2185 42.303 23.695 51.271 7.631 56.281 5.999 57.218 14.558 65.077 8.534 67.177 5.02 77.121 100.0 79.018 36.145 80.376 7.831 81.258 7.53 89.079 6.3 91.062 13.153 94.192 5.346 104.098 13.153 105.254 8.233 106.963 18.876 109.945 4.468 119.844 4.518 122.92 31.325 END IONS BEGIN IONS TITLE=CCMSLIB00000427214 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00011-18 (R)-3-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427214 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427214 SCANS=2186 41.316 76.042 57.492 12.76 58.405 33.854 59.224 100.0 99.159 8.008 100.166 11.784 101.149 23.698 102.054 37.5 103.014 79.167 103.802 10.091 END IONS BEGIN IONS TITLE=CCMSLIB00000427216 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00842-1187 Quinaldic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=CC=CC=C2C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427216 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427216 SCANS=2188 41.332 7.91 64.67 6.336 79.099 7.404 91.396 28.011 92.274 16.035 92.525 17.046 105.45 6.476 106.454 24.609 128.162 10.777 128.539 7.46 132.303 30.708 133.056 100.0 133.684 50.611 146.484 5.802 147.237 11.424 156.398 7.966 173.34 54.072 173.842 51.063 174.72 41.814 END IONS BEGIN IONS TITLE=CCMSLIB00000427217 PEPMASS=178.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01015-1388 N-Formyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCC[C@@H](NC=O)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427217 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427217 SCANS=2189 56.15 33.381 61.03 100.0 83.97 60.09 END IONS BEGIN IONS TITLE=CCMSLIB00000427218 PEPMASS=117.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00720-1012 Levulinic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)CCC(O)=O INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427218 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427218 SCANS=2190 41.258 72.727 43.248 37.603 55.156 14.36 69.11 30.992 71.053 100.0 96.966 8.264 113.014 6.715 114.169 16.322 114.919 92.562 END IONS BEGIN IONS TITLE=CCMSLIB00000427219 PEPMASS=343.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00186-292 Alpha-Lactose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O 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-XLOQQCSPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427219 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427219 SCANS=2191 85.075 1.913 91.07 2.664 126.997 1.178 144.986 6.148 162.975 100.0 180.965 10.383 325.03 16.12 343.011 3.074 END IONS BEGIN IONS TITLE=CCMSLIB00000427220 PEPMASS=119.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02362-2085 2,4-Diaminobutyric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCC(N)C(O)=O INCHI=InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8) INCHIAUX=OGNSCSPNOLGXSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427220 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427220 SCANS=2192 39.0 4.456 41.0 5.392 44.0 55.291 45.0 5.176 46.0 10.356 56.0 100.0 57.0 12.928 73.0 5.8 74.0 16.687 101.0 5.141 102.0 4.841 119.0 6.419 END IONS BEGIN IONS TITLE=CCMSLIB00000427221 PEPMASS=91.0395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00700-975 Hydroxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OCCC(O)=O INCHI=InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) INCHIAUX=ALRHLSYJTWAHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427221 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427221 SCANS=2193 55.397 5.276 72.451 23.975 72.949 100.0 73.571 74.0 91.496 8.263 91.621 6.966 END IONS BEGIN IONS TITLE=CCMSLIB00000427222 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00715-999 Kynurenic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC(=O)C2=CC=CC=C2N1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427222 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427222 SCANS=2194 143.981 33.195 161.995 3.89 171.966 38.174 189.949 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427223 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB06050-2468 o-Tyrosine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(CC1=CC=CC=C1O)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) INCHIAUX=WRFPVMFCRNYQNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427223 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427223 SCANS=2195 76.98 4.2707259541 90.48 6.1720197989 91.08 100.0 95.04 10.754342788 103.08 8.2572585253 107.04 4.0120864236 118.08 6.1599776081 119.04 67.2572665017 123.0 9.9770946755 136.14 11.1087169016 END IONS BEGIN IONS TITLE=CCMSLIB00000427224 PEPMASS=227.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00245-417 Porphobilinogen [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1 INCHI=InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) INCHIAUX=QSHWIQZFGQKFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427224 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427224 SCANS=2196 53.318 8.39 55.222 6.935 65.192 8.947 67.214 31.336 77.167 23.801 78.338 9.461 79.267 16.61 80.657 10.103 91.095 23.63 93.133 17.295 94.109 100.0 95.381 5.137 104.516 4.58 106.007 47.945 106.624 8.134 108.521 6.079 118.054 12.842 120.084 7.449 122.02 81.507 END IONS BEGIN IONS TITLE=CCMSLIB00000427225 PEPMASS=163.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00543-761 Benzenebutanoic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCC1=CC=CC=C1 INCHI=InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) INCHIAUX=OBKXEAXTFZPCHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427225 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427225 SCANS=2197 59.469 20.161 91.337 34.14 163.173 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427226 PEPMASS=213.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00913-1302 Vanillactic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(CC(O)C(O)=O)=CC=C1O INCHI=InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14) INCHIAUX=SVYIZYRTOYHQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427226 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427226 SCANS=2198 65.0 100.0 77.0 93.93 78.0 22.659 79.0 52.111 91.0 25.037 93.0 30.943 94.0 18.443 107.0 19.097 END IONS BEGIN IONS TITLE=CCMSLIB00000427228 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00842-1188 Quinaldic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=NC2=CC=CC=C2C=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427228 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427228 SCANS=2200 74.457 12.303 75.21 37.495 75.586 27.486 77.092 100.0 77.594 65.513 91.02 15.912 91.522 15.888 100.431 41.215 101.058 98.578 101.56 77.626 102.564 17.659 127.41 47.078 128.037 94.504 128.539 73.739 END IONS BEGIN IONS TITLE=CCMSLIB00000427229 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB04110-2366 Phosphonoacetate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427229 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427229 SCANS=2201 42.0 9.656 43.0 13.962 47.0 21.602 49.0 5.147 63.0 63.704 65.0 24.523 77.0 5.557 78.0 5.196 80.0 5.631 81.0 100.0 105.0 11.758 123.0 6.295 END IONS BEGIN IONS TITLE=CCMSLIB00000427230 PEPMASS=183.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB01490-1607 Vanylglycol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=COC1=CC(=CC=C1O)C(O)CO INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427230 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427230 SCANS=2202 121.0 5.595 150.0 100.0 165.0 52.443 END IONS BEGIN IONS TITLE=CCMSLIB00000427231 PEPMASS=387.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00871-1228 5alpha-Cholestanone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=PESKGJQREUXSRR-UXIWKSIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427231 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427231 SCANS=2203 66.9 24.381 68.84 41.659 70.73 18.384 80.82 100.0 82.92 23.571 92.69 45.287 94.46 15.571 94.69 64.265 104.71 32.347 106.78 47.859 108.67 25.971 118.67 24.259 120.8 27.524 132.64 18.881 END IONS BEGIN IONS TITLE=CCMSLIB00000427232 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00064-107 Creatine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427232 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427232 SCANS=2204 43.156 2.65 44.015 100.0 72.078 5.934 87.009 2.888 90.084 2.284 131.949 6.448 END IONS BEGIN IONS TITLE=CCMSLIB00000427233 PEPMASS=93.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00228-380 Phenol [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC1=CC=CC=C1 INCHI=InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H INCHIAUX=ISWSIDIOOBJBQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427233 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427233 SCANS=2205 39.0 26.021 65.0 42.283 75.0 11.209 92.0 16.704 93.0 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427234 PEPMASS=110.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01169-1446 4-Aminophenol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC1=CC=C(O)C=C1 INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427234 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427234 SCANS=2206 65.0 100.0 67.0 2.528 80.0 3.106 93.0 18.629 109.0 4.991 110.0 3.497 END IONS BEGIN IONS TITLE=CCMSLIB00000427235 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00191-304 L-Aspartic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(O)=O)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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427235 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427235 SCANS=2207 46.252 6.095 70.079 6.663 74.043 90.909 88.015 100.0 115.92 35.744 133.876 36.983 END IONS BEGIN IONS TITLE=CCMSLIB00000427237 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01889-1794 Theophylline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427237 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427237 SCANS=2209 42.379 85.572 42.504 100.0 68.424 15.055 69.296 63.941 69.546 56.867 94.345 11.369 94.595 11.251 96.215 14.563 96.713 10.715 108.926 14.921 END IONS BEGIN IONS TITLE=CCMSLIB00000427238 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01843-1694 N-Acryloylglycine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C=C INCHI=InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9) INCHIAUX=LZCXCXDOGAEFQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427238 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427238 SCANS=2210 43.62 4.446 45.638 3.074 46.651 2.769 55.493 100.0 56.794 2.287 73.36 4.446 84.326 2.947 END IONS BEGIN IONS TITLE=CCMSLIB00000427239 PEPMASS=665.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00902-1280 NAD [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427239 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427239 SCANS=2211 135.0 1.201 136.0 3.105 232.0 1.582 371.0 0.883 428.0 2.416 523.0 2.942 524.0 10.84 541.0 1.509 542.0 19.513 543.0 0.816 648.0 1.017 662.0 0.939 663.0 22.421 664.0 100.0 665.0 2.879 END IONS BEGIN IONS TITLE=CCMSLIB00000427240 PEPMASS=140.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01494-1614 Acetylphosphate [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)OP(O)(O)=O INCHI=InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6) INCHIAUX=LIPOUNRJVLNBCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427240 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427240 SCANS=2212 50.0 21.324 51.0 15.357 76.0 100.0 77.0 52.579 END IONS BEGIN IONS TITLE=CCMSLIB00000427241 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00397-604 2-Pyrocatechuic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)C1=CC=CC(O)=C1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427241 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427241 SCANS=2213 53.502 31.09 65.384 4.147 81.196 22.756 91.236 16.747 108.325 100.0 109.378 54.167 152.866 3.806 END IONS BEGIN IONS TITLE=CCMSLIB00000427242 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB11745-2500 N-Acetyl-L-methionine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CSCCC(NC(C)=O)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=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427242 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427242 SCANS=2214 56.04 7.0620116652 61.02 4.1990211385 98.1 48.0896110821 102.06 12.6218851653 104.04 53.7562382265 133.08 50.2682080764 144.12 100.0 146.1 5.0150158125 150.06 47.5119945776 174.06 3.7288755423 END IONS BEGIN IONS TITLE=CCMSLIB00000427243 PEPMASS=118.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03355-2262 5-Aminopentanoic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=NCCCCC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427243 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427243 SCANS=2215 83.0 33.198 100.0 45.123 101.0 100.0 118.0 37.069 END IONS BEGIN IONS TITLE=CCMSLIB00000427244 PEPMASS=143.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02818-2139 Alloxan [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1NC(=O)C(=O)C(=O)N1 INCHI=InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10) INCHIAUX=HIMXGTXNXJYFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427244 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427244 SCANS=2216 39.0 7.97 40.0 100.0 41.0 9.394 50.0 12.527 56.0 16.057 60.0 61.016 61.0 29.29 69.0 16.164 70.0 8.256 76.0 10.51 78.0 16.382 79.0 8.168 81.0 25.461 87.0 7.719 90.0 12.46 END IONS BEGIN IONS TITLE=CCMSLIB00000427245 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00202-326 Methylmalonic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427245 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427245 SCANS=2217 55.476 84.034 73.296 100.0 117.059 17.017 END IONS BEGIN IONS TITLE=CCMSLIB00000427246 PEPMASS=165.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00174-276 L-Fucose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-DHVFOXMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427246 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427246 SCANS=2218 43.0 31.703 55.0 25.388 69.0 100.0 77.0 27.117 END IONS BEGIN IONS TITLE=CCMSLIB00000427247 PEPMASS=167.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02229-2041 3-Phenoxypropionic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCOC1=CC=CC=C1 INCHI=InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) INCHIAUX=BUSOTUQRURCMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427247 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427247 SCANS=2219 77.0 48.457 79.0 10.53 85.0 100.0 86.0 5.703 87.0 17.395 89.0 21.203 90.0 9.235 91.0 6.22 94.0 4.44 103.0 41.539 105.0 8.618 107.0 6.253 117.0 7.994 135.0 6.99 END IONS BEGIN IONS TITLE=CCMSLIB00000427248 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00167-265 L-Threonine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)[C@H](N)C(O)=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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427248 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427248 SCANS=2220 41.301 8.889 42.401 5.139 43.299 11.806 45.265 23.194 56.175 100.0 57.392 22.917 69.161 5.625 73.992 25.278 119.053 4.896 120.029 19.306 END IONS BEGIN IONS TITLE=CCMSLIB00000427249 PEPMASS=667.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01296-1507 Maltotetraose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 INCHIAUX=LUEWUZLMQUOBSB-AYQJAVFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427249 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427249 SCANS=2221 163.0 14.354 324.0 13.219 325.0 100.0 486.0 10.848 487.0 89.258 505.0 12.775 649.0 23.498 667.0 29.158 END IONS BEGIN IONS TITLE=CCMSLIB00000427251 PEPMASS=313.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00782-1113 Octadecanedioic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CCCCCCCCCCCCCCCCC(O)=O INCHI=InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) INCHIAUX=BNJOQKFENDDGSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427251 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427251 SCANS=2223 250.0 2.013 251.0 2.32 295.0 2.707 312.0 8.419 313.0 100.0 314.0 3.477 END IONS BEGIN IONS TITLE=CCMSLIB00000427252 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00011-17 (R)-3-Hydroxybutyric acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=C[C@@H](O)CC(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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427252 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427252 SCANS=2224 41.255 48.485 59.07 100.0 101.496 4.659 102.292 11.061 103.041 34.697 END IONS BEGIN IONS TITLE=CCMSLIB00000427253 PEPMASS=86.0606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB02039-1961 2-Pyrrolidinone [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O=C1CCCN1 INCHI=InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) INCHIAUX=HNJBEVLQSNELDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427253 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427253 SCANS=2225 39.0 12.613 41.0 17.579 44.0 100.0 85.0 9.966 86.0 16.505 END IONS BEGIN IONS TITLE=CCMSLIB00000427254 PEPMASS=181.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB03418-2299 D-Tagatose [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427254 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427254 SCANS=2226 42.25 37.505 55.06 32.126 67.0 100.0 68.93 38.715 81.27 31.763 95.41 37.395 95.97 53.189 98.48 41.56 98.67 94.764 107.7 35.75 END IONS BEGIN IONS TITLE=CCMSLIB00000427255 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Negative-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=HMDB NAME=HMDB:HMDB00703-981 Mandelic acid [M-H]- PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@H](C(O)=O)C1=CC=CC=C1 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427255 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427255 SCANS=2227 77.107 2.695 107.005 77.551 150.918 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427256 PEPMASS=183.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00765-1102 Mannitol [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427256 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427256 SCANS=2228 41.379 9.738 43.338 25.0 45.329 13.517 53.276 6.904 55.259 34.884 57.227 38.081 61.201 32.558 69.148 100.0 71.155 8.503 73.13 10.029 81.124 5.669 83.123 22.384 85.091 25.0 87.089 7.34 99.058 6.759 END IONS BEGIN IONS TITLE=CCMSLIB00000427257 PEPMASS=196.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00840-1185 Salicyluric acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=OC(=O)CNC(=O)C1=CC=CC=C1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427257 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427257 SCANS=2229 65.157 9.005 93.036 26.303 120.94 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427258 PEPMASS=209.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00684-950 L-Kynurenine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427258 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427258 SCANS=2230 46.215 6.795 65.127 29.53 74.049 23.49 77.062 38.926 91.106 100.0 92.245 33.725 94.002 19.966 104.018 7.466 117.282 19.463 118.133 13.423 119.936 25.671 127.947 6.334 131.897 10.445 145.889 17.282 END IONS BEGIN IONS TITLE=CCMSLIB00000427259 PEPMASS=246.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:10eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00378-591 2-Methylbutyroylcarnitine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI=InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 INCHIAUX=IHCPDBBYTYJYIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427259 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427259 SCANS=2231 60.509 18.431 85.312 98.039 187.113 56.078 246.151 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00000427260 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01871-1760 Epicatechin [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427260 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427260 SCANS=2232 55.436 12.413 68.412 26.725 97.455 24.25 123.039 17.901 123.533 33.074 135.275 16.611 138.365 46.093 139.107 100.0 139.601 20.376 145.039 26.402 146.276 5.957 147.635 28.553 164.693 16.071 194.112 13.92 205.979 15.75 207.339 10.37 254.687 16.071 274.84 5.311 END IONS BEGIN IONS TITLE=CCMSLIB00000427261 PEPMASS=181.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01889-1793 Theophylline [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427261 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427261 SCANS=2233 42.254 10.311 69.421 18.098 69.546 11.672 95.467 10.364 96.339 37.669 96.713 40.044 123.383 53.894 123.757 100.0 124.505 67.335 180.468 12.04 181.465 29.11 181.589 16.924 END IONS BEGIN IONS TITLE=CCMSLIB00000427262 PEPMASS=222.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:40eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB00212-348 N-Acetylgalactosamine [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 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=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427262 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427262 SCANS=2234 41.693 17.259 43.602 46.025 44.801 10.146 53.544 21.757 55.515 28.033 56.606 22.385 60.51 19.979 68.28 19.247 69.27 30.544 70.447 29.289 72.286 19.77 72.933 6.799 80.299 23.117 81.305 28.033 82.825 13.285 84.259 100.0 96.335 71.967 97.731 23.326 98.557 18.201 108.85 7.008 126.14 16.527 138.034 8.996 143.947 9.205 END IONS BEGIN IONS TITLE=CCMSLIB00000427263 PEPMASS=305.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=Positive-Quattro_QQQ:25eV FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=HMDB NAME=HMDB:HMDB01067-1413 N-Acetylaspartylglutamic acid [M+H]+ PI=HMDB DATACOLLECTOR=HMDB SMILES=CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000427263 USI=mzspec:GNPS:HMDB:accession:CCMSLIB00000427263 SCANS=2235 70.0 5.817 84.0 64.31 87.0 5.026 88.0 100.0 102.0 33.5 129.0 8.678 130.0 55.671 148.0 24.197 END IONS