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diff test-data/out_test04.txt @ 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
line wrap: on
line diff
--- a/test-data/out_test04.txt	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test04.txt	Fri Nov 20 17:29:18 2020 +0000
@@ -1,24 +1,16 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
 mz_00001	175.01	29	[Mercaptopurine]	152.015666838	C5H4N4S	[M+Na]	175.004885	HMDB0015167
-mz_00001	175.01	37	[SCHEMBL300353]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0171211
-mz_00001	175.01	37	[[(2Z)-but-2-en-1-yloxy]sulfonic acid]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0167141
-mz_00001	175.01	50	[(Methylsulfanyl)(phenyl)methanone]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
-mz_00001	175.01	72	["9H-Purine-6,8-diol"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
-mz_00002	238.19	49	[[2-(Heptanoyloxy)ethyl]trimethylazanium]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
-mz_00002	238.19	140	[Fencamfamin]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
-mz_00002	238.19	148	[(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
+mz_00001	175.01	50	[S-Methyl benzenecarbothioate]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
+mz_00001	175.01	72	["6,8-Dihydroxypurine"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
+mz_00001	175.01	72	[Oxypurinol]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000786
+mz_00001	175.01	72	[Xanthine]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000292
+mz_00002	238.19	49	[Heptanoylcholine]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
+mz_00002	238.19	140	[Fencamfamine]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
+mz_00002	238.19	148	[Solamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
 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_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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-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
-mz_00005	956.25	48	[(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
+mz_00003	420.16	43	[Simulansamide]	397.152537473	C22H23NO6	[M+Na]	420.141755	HMDB0030435
+mz_00004	780.32	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+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
+mz_00005	956.25	48	[(3S)-3-isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A