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diff test-data/out_test02.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_test02.txt	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test02.txt	Fri Nov 20 17:29:18 2020 +0000
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	7.02080998	68	[Beryllium(2+)]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
+mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
+mz_00002	75.05547146	2	[glycinamide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
 mz_00002	75.05547146	2	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0031419
-mz_00002	75.05547146	2	[Acetohydrazide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
-mz_00002	75.05547146	2	[Glycinamid]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
+mz_00002	75.05547146	2	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
 mz_00002	75.05547146	2	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0000064
-mz_00002	75.05547146	2	[3-Guanidinopropanoic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00002	75.05547146	2	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0155221
+mz_00003	75.08059797	1	[Ethanol]	46.041864814	C2H6O	[2M+H-H2O]	75.08053	HMDB0000108
+mz_00003	75.08059797	2	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
 mz_00003	75.08059797	2	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0004327
-mz_00003	75.08059797	2	[Tert-butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
-mz_00003	75.08059797	2	[Isobutanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0006006
+mz_00003	75.08059797	2	["1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether"]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062326
 mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
-mz_00004	76.03942694	2	[Glycinate]	74.024751953	C2H4NO2	[M+H]	76.039304	HMDB0161401
 mz_00004	76.03942694	2	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
-mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062186
-mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062501
-mz_00005	76.07584477	2	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00005	76.07584477	2	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00004	76.03942694	2	[Iminodiacetic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0011753
+mz_00004	76.03942694	2	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0000123
+mz_00004	76.03942694	2	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0014691
+mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00005	76.07584477	2	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00005	76.07584477	2	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00005	76.07584477	2	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00005	76.07584477	2	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
-mz_00006	76.07593168	3	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00006	76.07593168	3	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00005	76.07584477	2	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
+mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00006	76.07593168	3	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00006	76.07593168	3	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00006	76.07593168	3	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00006	76.07593168	3	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
+mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00006	76.07593168	3	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558