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view test-data/out_test04.txt @ 29:29195cb5d378 draft default tip
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
| author | fgiacomoni |
|---|---|
| date | Tue, 04 Jun 2024 09:42:17 +0000 |
| parents | 76872ac24fb2 |
| children |
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ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID 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_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 mz_00005 956.25 10 [Undec-3-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300956 mz_00005 956.25 10 [(7E)-Undec-7-enoyl-CoA] 933.250975475 C32H54N7O17P3S [M+Na] 956.240193 HMDB0300955 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A