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diff test-data/out_test04.txt @ 26:76872ac24fb2 draft

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master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Wed, 27 Sep 2023 12:21:00 +0000
parents d8e2ede293a6
children
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--- a/test-data/out_test04.txt	Tue Jul 05 12:39:15 2022 +0000
+++ b/test-data/out_test04.txt	Wed Sep 27 12:21:00 2023 +0000
@@ -1,20 +1,24 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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_00001	175.01	78	[DL-Isocitric acid lactone]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0341313
+mz_00001	175.01	38	[Pyridin-3-yl sulfate]	173.986652367	C5H4NO4S	[M+NH4-H2O]	175.016628	HMDB0304907
+mz_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
+mz_00001	175.01	211	[Semidehydroascorbic acid]	175.024262945	C6H7O6	[M+NH4-H2O]	175.046963	HMDB0258226
+mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
+mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
+mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
+mz_00002	238.19	109	["(2E,4E)-pentadeca-2,4-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340866
+mz_00002	238.19	109	["(6Z,9Z)-pentadeca-6,9-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340865
+mz_00002	238.19	109	["(3Z,5Z)-pentadeca-3,5-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340864
+mz_00003	420.16	93	[Tapentadol-beta-D-glucuronide]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0341397
+mz_00003	420.16	31	["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"]	420.1240702	C24H21ClN2O3	[M+NH4-H2O]	420.14677	HMDB0259567
 mz_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	91	[Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone]	420.175732517	C18H24N6O6	[M+NH4-H2O]	420.198433	HMDB0259129
 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_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
+mz_00004	780.32	37	[2-Hydroxypropyl starch]	780.326323443	C31H56O22	[M+NH4-H2O]	780.349023	HMDB0303342
+mz_00004	780.32	63	["N,N'-Diacetylchitobiosyldiphosphodolichol"]	780.248300452	C28H50N2O19P2	[M+NH4-H2O]	780.271	HMDB0001196
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
 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