view test-data/out_test02.txt @ 29:29195cb5d378 draft default tip

master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Tue, 04 Jun 2024 09:42:17 +0000
parents 8f7546d0b925
children
line wrap: on
line source

ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
mz_00002	75.05547146	2	[O-Methylisourea]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255861
mz_00002	75.05547146	2	[N-Propyl-N-nitrosourea]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0255236
mz_00002	75.05547146	2	[N-METHYL-N-FORMYLHYDRAZINE]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255179
mz_00002	75.05547146	2	[Asparaginamide]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0248665
mz_00002	75.05547146	10	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+NH4-H2O]	75.054728	HMDB0248304
mz_00003	75.08059797	2	["Propan-2,2-diyl"]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0251402
mz_00003	75.08059797	5	[Methylene]	14.015650064	CH2	[M+IsoProp+H]	75.08099	HMDB0249629
mz_00003	75.08059797	1	[Ethanol]	46.041864814	C2H6O	[2M+H-H2O]	75.08053	HMDB0000108
mz_00003	75.08059797	2	[Cyclopropane]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0250673
mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
mz_00004	76.03942694	6	[Tri-hydroxymethylaminomethane]	93.042593089	C2H7NO3	[M+H-H2O]	76.039893	HMDB0259134
mz_00004	76.03942694	5	[Glutamic acid diethyl ester]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0252807
mz_00004	76.03942694	2	[Methylcarbonyloxy]	58.005479304	C2H2O2	[M+NH4]	76.039302	HMDB0249651
mz_00004	76.03942694	2	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0248304
mz_00004	76.03942694	6	["2-Aminoethane-1,1,1-triol"]	93.042593089	C2H7NO3	[M+H-H2O]	76.039893	HMDB0247334
mz_00005	76.07584477	2	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
mz_00005	76.07584477	9	[Propanediol]	76.052429498	C3H8O2	[M+NH4-H2O]	76.075129	HMDB0256813
mz_00005	76.07584477	2	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
mz_00005	76.07584477	2	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
mz_00005	76.07584477	2	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
mz_00006	76.07593168	3	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
mz_00006	76.07593168	11	[Propanediol]	76.052429498	C3H8O2	[M+NH4-H2O]	76.075129	HMDB0256813
mz_00006	76.07593168	3	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
mz_00006	76.07593168	3	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
mz_00006	76.07593168	3	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637