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comparison test-data/out_test04.tabular @ 22:453fbe98925a draft

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" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"
author fgiacomoni
date Fri, 20 Nov 2020 17:29:18 +0000
parents 63ba1cb240b7
children d8e2ede293a6
comparison
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21:63ba1cb240b7 22:453fbe98925a
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 29 [Mercaptopurine] 152.015666838 C5H4N4S [M+Na] 175.004885 HMDB0015167
3 mz_00001 175.01 37 [SCHEMBL300353] 152.014329912 C4H8O4S [M+Na] 175.003548 HMDB0171211 3 mz_00001 175.01 50 [S-Methyl benzenecarbothioate] 152.029585568 C8H8OS [M+Na] 175.018804 HMDB0029694
4 mz_00001 175.01 37 [[(2Z)-but-2-en-1-yloxy]sulfonic acid] 152.014329912 C4H8O4S [M+Na] 175.003548 HMDB0167141 4 mz_00001 175.01 72 ["6,8-Dihydroxypurine"] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0001182
5 mz_00001 175.01 50 [(Methylsulfanyl)(phenyl)methanone] 152.029585568 C8H8OS [M+Na] 175.018804 HMDB0029694 5 mz_00001 175.01 72 [Oxypurinol] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0000786
6 mz_00001 175.01 72 ["9H-Purine-6,8-diol"] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0001182 6 mz_00001 175.01 72 [Xanthine] 152.033425392 C5H4N4O2 [M+Na] 175.022643 HMDB0000292
7 mz_00002 238.19 49 [[2-(Heptanoyloxy)ethyl]trimethylazanium] 216.196354081 C12H26NO2 [M+Na] 238.178296 HMDB0013239 7 mz_00002 238.19 49 [Heptanoylcholine] 216.196354081 C12H26NO2 [M+Na] 238.178296 HMDB0013239
8 mz_00002 238.19 140 [Fencamfamin] 215.167399677 C15H21N [M+Na] 238.156618 HMDB0015508 8 mz_00002 238.19 140 [Fencamfamine] 215.167399677 C15H21N [M+Na] 238.156618 HMDB0015508
9 mz_00002 238.19 148 [(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine] 215.236147943 C12H29N3 [M+Na] 238.225366 HMDB0031202 9 mz_00002 238.19 148 [Solamine] 215.236147943 C12H29N3 [M+Na] 238.225366 HMDB0031202
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 35 ["(2E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-2,8-dienimidic acid"] 397.155908767 C19H27NO6S [M+Na] 420.145127 HMDB0161604 12 mz_00003 420.16 43 [Simulansamide] 397.152537473 C22H23NO6 [M+Na] 420.141755 HMDB0030435
13 mz_00003 420.16 35 ["(4E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-4,8-dienimidic acid"] 397.155908767 C19H27NO6S [M+Na] 420.145127 HMDB0161565 13 mz_00004 780.32 0 UNKNOWN N/A N/A N/A N/A N/A
14 mz_00003 420.16 43 ["N-[2-(2-Hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide"] 397.152537473 C22H23NO6 [M+Na] 420.141755 HMDB0030435 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
15 mz_00003 420.16 80 ["6-[(6-carboxy-3,4-dihydroxyoxan-2-yl)oxy]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium"] 398.144557777 C18H24NO9 [M+Na] 420.1265 HMDB0165501 15 mz_00005 956.25 48 [(3S)-3-isopropenyl-6-oxoheptanoyl-CoA] 933.214589966 C31H50N7O18P3S [M+Na] 956.203808 HMDB0062370
16 mz_00003 420.16 113 ["3,4,5-trihydroxy-6-[(4-hydroxy-6-propanoyl-7,8-dihydropteridin-2-yl)amino]oxane-2-carboxylic acid"] 397.123362592 C15H19N5O8 [M+Na] 420.112581 HMDB0158327
17 mz_00004 780.32 43 [5-[2-(2-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-5-oxopentanoic acid] 757.36465549 C36H51N7O11 [M+Na] 780.353873 HMDB0164422
18 mz_00004 780.32 43 [1-(1-{2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-carboxybutanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid] 757.36465549 C36H51N7O11 [M+Na] 780.353873 HMDB0164421
19 mz_00004 780.32 43 [4-({[1-(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-(2-{2-[(1-carboxy-2-methylpropyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-5-oxopentanoic acid] 757.36465549 C36H51N7O11 [M+Na] 780.353873 HMDB0164418
20 mz_00004 780.32 43 [2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}pentanedioic acid] 757.36465549 C36H51N7O11 [M+Na] 780.353873 HMDB0164423
21 mz_00004 780.32 43 [1-(4-carboxy-2-{[hydroxy({1-[2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl})methylidene]amino}butanoyl)pyrrolidine-2-carboxylic acid] 757.36465549 C36H51N7O11 [M+Na] 780.353873 HMDB0164424
22 mz_00005 956.25 36 [Α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xyl] 933.2267458 C31H51NO29S [M+Na] 956.215964 HMDB0062476
23 mz_00005 956.25 48 [(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA] 933.214589966 C31H50N7O18P3S [M+Na] 956.203808 HMDB0062370
24 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A 16 mz_00006 1100.45 0 UNKNOWN N/A N/A N/A N/A N/A