diff test-data/out_test04.txt @ 24:d8e2ede293a6 draft

Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx

--- a/test-data/out_test04.txt	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test04.txt	Thu May 19 14:41:34 2022 +0000
@@ -1,16 +1,23 @@
 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	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_00001	175.01	280	[4-Hydrazinylpyridine-3-carboxamide]	152.069810894	C6H8N4O	[M+Na]	175.059029	HMDB0258083
+mz_00001	175.01	29	[9-Sulfanylpurine]	152.015667319	C5H4N4S	[M+Na]	175.004885	HMDB0257842
+mz_00001	175.01	50	[S-Phenyl thioacetate]	152.029586052	C8H8OS	[M+Na]	175.018804	HMDB0257424
+mz_00001	175.01	216	["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0255171
+mz_00001	175.01	216	[Methyl pyridone carboxamide]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0254609
+mz_00002	238.19	204	[Ethyl butylacetylaminopropionate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0246904
+mz_00002	238.19	204	[Hexaminolevulinate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0253144
+mz_00002	238.19	149	[ω-hydroxylaurate]	215.165268181	C12H23O3	[M+Na]	238.154486	HMDB0304547
 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	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_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	22	[Reduced ketanserin]	397.180169808	C22H24FN3O3	[M+Na]	420.169388	HMDB0257133
+mz_00003	420.16	58	["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"]	397.146264521	C19H17F2N7O	[M+Na]	420.135483	HMDB0254773
+mz_00003	420.16	4	[6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one]	397.16893642	C23H24FNO4	[M+Na]	420.158154	HMDB0253359
+mz_00003	420.16	40	[CI-1044]	397.153874872	C23H19N5O2	[M+Na]	420.143093	HMDB0250223
+mz_00004	780.32	53	[Vaniprevir]	757.372049545	C38H55N5O9S	[M+Na]	780.361268	HMDB0259762
+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