Mercurial > repos > fgiacomoni > hmdb_ms_search
comparison test-data/out_test04.txt @ 24:d8e2ede293a6 draft
Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 19 May 2022 14:41:34 +0000 |
| parents | 453fbe98925a |
| children | 76872ac24fb2 |
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| 23:2d8a310e86ce | 24:d8e2ede293a6 |
|---|---|
| 1 ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID | 1 ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID |
| 2 mz_00001 175.01 29 [Mercaptopurine] 152.015666838 C5H4N4S [M+Na] 175.004885 HMDB0015167 | 2 mz_00001 175.01 280 [4-Hydrazinylpyridine-3-carboxamide] 152.069810894 C6H8N4O [M+Na] 175.059029 HMDB0258083 |
| 3 mz_00001 175.01 50 [S-Methyl benzenecarbothioate] 152.029585568 C8H8OS [M+Na] 175.018804 HMDB0029694 | 3 mz_00001 175.01 29 [9-Sulfanylpurine] 152.015667319 C5H4N4S [M+Na] 175.004885 HMDB0257842 |
| 4 mz_00001 175.01 72 ["6,8-Dihydroxypurine"] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0001182 | 4 mz_00001 175.01 50 [S-Phenyl thioacetate] 152.029586052 C8H8OS [M+Na] 175.018804 HMDB0257424 |
| 5 mz_00001 175.01 72 [Oxypurinol] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0000786 | 5 mz_00001 175.01 216 ["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0255171 |
| 6 mz_00001 175.01 72 [Xanthine] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0000292 | 6 mz_00001 175.01 216 [Methyl pyridone carboxamide] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0254609 |
| 7 mz_00002 238.19 49 [Heptanoylcholine] 216.196354081 C12H26NO2 [M+Na] 238.178296 HMDB0013239 | 7 mz_00002 238.19 204 [Ethyl butylacetylaminopropionate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0246904 |
| 8 mz_00002 238.19 140 [Fencamfamine] 215.167399677 C15H21N [M+Na] 238.156618 HMDB0015508 | 8 mz_00002 238.19 204 [Hexaminolevulinate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0253144 |
| 9 mz_00002 238.19 148 [Solamine] 215.236147943 C12H29N3 [M+Na] 238.225366 HMDB0031202 | 9 mz_00002 238.19 149 [ω-hydroxylaurate] 215.165268181 C12H23O3 [M+Na] 238.154486 HMDB0304547 |
| 10 mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817 | 10 mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817 |
| 11 mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279 | 11 mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279 |
| 12 mz_00003 420.16 43 [Simulansamide] 397.152537473 C22H23NO6 [M+Na] 420.141755 HMDB0030435 | 12 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457 |
| 13 mz_00004 780.32 0 UNKNOWN N/A N/A N/A N/A N/A | 13 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133 |
| 14 mz_00005 956.25 36 ["(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}oxane-2-carboxylic acid"] 933.2267458 C31H51NO29S [M+Na] 956.215964 HMDB0062476 | 14 mz_00003 420.16 58 ["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"] 397.146264521 C19H17F2N7O [M+Na] 420.135483 HMDB0254773 |
| 15 mz_00005 956.25 48 [(3S)-3-isopropenyl-6-oxoheptanoyl-CoA] 933.214589966 C31H50N7O18P3S [M+Na] 956.203808 HMDB0062370 | 15 mz_00003 420.16 4 [6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one] 397.16893642 C23H24FNO4 [M+Na] 420.158154 HMDB0253359 |
| 16 mz_00003 420.16 40 [CI-1044] 397.153874872 C23H19N5O2 [M+Na] 420.143093 HMDB0250223 | |
| 17 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762 | |
| 18 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959 | |
| 19 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958 | |
| 20 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957 | |
| 21 mz_00005 956.25 10 [Undec-3-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300956 | |
| 22 mz_00005 956.25 10 [(7E)-Undec-7-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300955 | |
| 16 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A | 23 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A |