Mercurial > repos > fgiacomoni > hmdb_ms_search
diff test-data/out_test04.txt @ 26:76872ac24fb2 draft
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
| author | fgiacomoni |
|---|---|
| date | Wed, 27 Sep 2023 12:21:00 +0000 |
| parents | d8e2ede293a6 |
| children |
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--- a/test-data/out_test04.txt Tue Jul 05 12:39:15 2022 +0000 +++ b/test-data/out_test04.txt Wed Sep 27 12:21:00 2023 +0000 @@ -1,20 +1,24 @@ ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 280 [4-Hydrazinylpyridine-3-carboxamide] 152.069810894 C6H8N4O [M+Na] 175.059029 HMDB0258083 -mz_00001 175.01 29 [9-Sulfanylpurine] 152.015667319 C5H4N4S [M+Na] 175.004885 HMDB0257842 -mz_00001 175.01 50 [S-Phenyl thioacetate] 152.029586052 C8H8OS [M+Na] 175.018804 HMDB0257424 -mz_00001 175.01 216 ["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0255171 -mz_00001 175.01 216 [Methyl pyridone carboxamide] 152.058577506 C7H8N2O2 [M+Na] 175.047796 HMDB0254609 -mz_00002 238.19 204 [Ethyl butylacetylaminopropionate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0246904 -mz_00002 238.19 204 [Hexaminolevulinate] 215.15214354 C11H21NO3 [M+Na] 238.141362 HMDB0253144 -mz_00002 238.19 149 [ω-hydroxylaurate] 215.165268181 C12H23O3 [M+Na] 238.154486 HMDB0304547 -mz_00002 238.19 157 [Diethylcarbamazine N-oxide] 215.163376931 C10H21N3O2 [M+Na] 238.152595 HMDB0060817 -mz_00002 238.19 204 [N-Nonanoylglycine] 215.152143543 C11H21NO3 [M+Na] 238.141362 HMDB0013279 +mz_00001 175.01 78 [DL-Isocitric acid lactone] 174.016437913 C6H6O6 [M+H] 175.023714 HMDB0341313 +mz_00001 175.01 38 [Pyridin-3-yl sulfate] 173.986652367 C5H4NO4S [M+NH4-H2O] 175.016628 HMDB0304907 +mz_00001 175.01 271 [Trinitrosotrimethylenetriamine] 174.050138077 C3H6N6O3 [M+H] 175.057414 HMDB0259249 +mz_00001 175.01 211 [Semidehydroascorbic acid] 175.024262945 C6H7O6 [M+NH4-H2O] 175.046963 HMDB0258226 +mz_00001 175.01 166 ["Naphthalene-1,2,4-trione"] 174.031694053 C10H6O3 [M+H] 175.03897 HMDB0257698 +mz_00002 238.19 41 ["N,N-di-n-propyldopamine"] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0255249 +mz_00002 238.19 41 [Deacetylmoxisylyte] 237.172878985 C14H23NO2 [M+H] 238.180155 HMDB0250903 +mz_00002 238.19 109 ["(2E,4E)-pentadeca-2,4-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340866 +mz_00002 238.19 109 ["(6Z,9Z)-pentadeca-6,9-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340865 +mz_00002 238.19 109 ["(3Z,5Z)-pentadeca-3,5-dienoic acid"] 238.193280077 C15H26O2 [M+NH4-H2O] 238.21598 HMDB0340864 +mz_00003 420.16 93 [Tapentadol-beta-D-glucuronide] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0341397 +mz_00003 420.16 31 ["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"] 420.1240702 C24H21ClN2O3 [M+NH4-H2O] 420.14677 HMDB0259567 mz_00003 420.16 93 ["N-Acetyl-9-aminominocycline, (4R)-"] 397.210052342 C20H31NO7 [M+Na] 420.19927 HMDB0259457 +mz_00003 420.16 91 [Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone] 420.175732517 C18H24N6O6 [M+NH4-H2O] 420.198433 HMDB0259129 mz_00003 420.16 22 [Reduced ketanserin] 397.180169808 C22H24FN3O3 [M+Na] 420.169388 HMDB0257133 -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 -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 -mz_00003 420.16 40 [CI-1044] 397.153874872 C23H19N5O2 [M+Na] 420.143093 HMDB0250223 mz_00004 780.32 53 [Vaniprevir] 757.372049545 C38H55N5O9S [M+Na] 780.361268 HMDB0259762 +mz_00004 780.32 12 [Ravtansine] 779.3218438 C38H54ClN3O10S [M+H] 780.32912 HMDB0247402 +mz_00004 780.32 37 [2-Hydroxypropyl starch] 780.326323443 C31H56O22 [M+NH4-H2O] 780.349023 HMDB0303342 +mz_00004 780.32 63 ["N,N'-Diacetylchitobiosyldiphosphodolichol"] 780.248300452 C28H50N2O19P2 [M+NH4-H2O] 780.271 HMDB0001196 +mz_00004 780.32 55 [3'-Sialyl-3-fucosyllactose] 779.269536879 C29H49NO23 [M+H] 780.276813 HMDB0006606 mz_00005 956.25 10 [undec-10-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300959 mz_00005 956.25 10 [Undec-8-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300958 mz_00005 956.25 10 [Undec-9-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300957