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diff test-data/out_test03.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
line wrap: on
line diff
--- a/test-data/out_test03.tabular	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test03.tabular	Fri Nov 20 17:29:18 2020 +0000
@@ -1,31 +1,11 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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	["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[12.3.1.1²,⁶]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[8.7.0.0²,⁷.0¹¹,¹⁵]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[8.7.0.0²,⁷.0¹¹,¹⁵]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[8.7.0.0²,⁷.0¹¹,¹⁵]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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158992
+mz_00001	175.01	23	[Phenol sulphate]	173.99867937	C6H6O4S	[M+H]	175.005955	HMDB0060015
+mz_00001	175.01	78	[trans-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000958
+mz_00001	175.01	78	[cis-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000072
+mz_00001	175.01	78	[Dehydroascorbic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0001264
+mz_00001	175.01	78	[dehydroascorbide(1-)]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0062706
+mz_00002	238.19	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00003	420.16	57	[Fenvalerate]	419.128821282	C25H22ClNO3	[M+H]	420.136097	HMDB0031791
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
+mz_00005	956.25	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A