Mercurial > repos > fgiacomoni > hmdb_ms_search
diff test-data/out_test03.tabular @ 21:63ba1cb240b7 draft
Prod branch Updating - - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 14 Feb 2019 08:36:52 -0500 |
| parents | 625fa968d99a |
| children | 453fbe98925a |
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--- a/test-data/out_test03.tabular Wed Jan 23 07:49:34 2019 -0500 +++ b/test-data/out_test03.tabular Thu Feb 14 08:36:52 2019 -0500 @@ -1,31 +1,31 @@ ID Query(Da) Delta(ppm) Metabolite_Name Cpd_MW(Da) Formula Adduct Adduct_MW(Da) HMDB_ID -mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149376 -mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149375 -mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149391 -mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149392 -mz_00001 175.01 0 [UNKNOWN] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149418 -mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0163116 -mz_00002 238.19 4 [UNKNOWN] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0187564 -mz_00002 238.19 4 [Alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043 +mz_00001 175.01 0 ["2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149376 +mz_00001 175.01 0 ["2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149375 +mz_00001 175.01 0 ["2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid"] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149391 +mz_00001 175.01 0 ["2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149392 +mz_00001 175.01 0 ["2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"] 500.026076369 C19H16O14S [M+2H+Na] 175.009949 HMDB0149418 +mz_00002 238.19 4 ["(4Z,7Z)-Deca-4,7-dien-1-ol"] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0163116 +mz_00002 238.19 4 [CTK8I1689] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0187564 +mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004043 mz_00002 238.19 4 [(S)-alpha-Terpineol] 154.135765198 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0036086 mz_00002 238.19 4 [Eucalyptol] 154.1357652 C10H18O [M+IsoProp+Na+H] 238.190875 HMDB0004472 mz_00003 420.16 2 [N-Desmethyl-O-hydroxy rosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060836 mz_00003 420.16 2 [N-Desmethyl-p-hydroxyrosiglitazone] 359.093976737 C17H17N3O4S [M+IsoProp+H] 420.159317 HMDB0060838 -mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160148 -mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160149 -mz_00003 420.16 2 [UNKNOWN] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0165020 -mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162081 -mz_00004 780.32 2 [Niazicinin A] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947 -mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162078 -mz_00004 780.32 2 [UNKNOWN] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162083 -mz_00004 780.32 3 [UNKNOWN] 696.262935337 C33H44O16 [M+IsoProp+Na+H] 780.318045 HMDB0150342 -mz_00005 956.25 5 [PRE] 956.222252336 C44H44O24 [M+NH4-H2O] 956.244952 HMDB0041300 -mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168193 -mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168231 -mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0138858 -mz_00005 956.25 6 [UNKNOWN] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168237 -mz_00006 1100.45 1 [NPC] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499 -mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158990 -mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158993 -mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0157972 -mz_00006 1100.45 3 [UNKNOWN] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158992 +mz_00003 420.16 2 ["6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160148 +mz_00003 420.16 2 ["6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0160149 +mz_00003 420.16 2 ["6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid"] 336.105646844 C13H20O10 [M+IsoProp+Na+H] 420.160757 HMDB0165020 +mz_00004 780.32 2 ["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-5-yl]oxy}oxane-2-carboxylic acid"] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162081 +mz_00004 780.32 2 ["N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid"] 369.142366717 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0031947 +mz_00004 780.32 2 ["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-7-yl]oxy}oxane-2-carboxylic acid"] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162078 +mz_00004 780.32 2 ["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-5H,6H,7H-cyclopenta[c]pyridin-7-yl]methoxy}oxane-2-carboxylic acid"] 369.142366705 C17H23NO8 [2M+ACN+H] 780.318556 HMDB0162083 +mz_00004 780.32 3 ["3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,â¶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid"] 696.262935337 C33H44O16 [M+IsoProp+Na+H] 780.318045 HMDB0150342 +mz_00005 956.25 5 ["2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid"] 956.222252336 C44H44O24 [M+NH4-H2O] 956.244952 HMDB0041300 +mz_00005 956.25 6 ["3,4,5-trihydroxy-6-[2-(2-hydroxy-1-oxo-1H-phenalen-9-yl)phenoxy]oxane-2-carboxylic acid"] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168193 +mz_00005 956.25 6 ["6-[4-(2,3-dioxo-2,3-dihydro-1H-phenalen-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168231 +mz_00005 956.25 6 ["5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbaldehyde"] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0138858 +mz_00005 956.25 6 ["6-[(2,3-dioxo-4-phenyl-2,3-dihydro-1H-phenalen-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"] 464.110732224 C25H20O9 [2M+2H+3H2O] 956.244584 HMDB0168237 +mz_00006 1100.45 1 [Npc] 518.216534712 C28H30N4O6 [2M+ACN+Na] 1100.448834 HMDB0060499 +mz_00006 1100.45 3 ["4-[(2S,15R)-3,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,â·.0¹¹,¹âµ]heptadecan-14-yl]pentanoic acid"] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158990 +mz_00006 1100.45 3 ["4-[(2S,15R)-3,9-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,â·.0¹¹,¹âµ]heptadecan-14-yl]pentanoic acid"] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158993 +mz_00006 1100.45 3 ["4-[(2S,15R)-8,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,â·.0¹¹,¹âµ]heptadecan-14-yl]pentanoic acid"] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0157972 +mz_00006 1100.45 3 ["4-[(2S,15R)-3,16-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-9-(sulfooxy)tetracyclo[8.7.0.0²,â·.0¹¹,¹âµ]heptadecan-14-yl]pentanoic acid"] 518.218568598 C24H38O10S [2M+ACN+Na] 1100.452902 HMDB0158992