view test-data/out_test03.tabular @ 26:76872ac24fb2 draft

master branch Updating with tag :CI_COMMIT_TAG - - Fxx

ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
mz_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
mz_00001	175.01	70	[Phenyl phosphonothioate]	173.990437637	C6H7O2PS	[M+H]	174.997714	HMDB0256424
mz_00001	175.01	71	[p-TOLUENESULFONYL FLUORIDE]	174.015078802	C7H7FO2S	[M+H]	175.022355	HMDB0256057
mz_00001	175.01	78	[Aconitic acid]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0247961
mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
mz_00002	238.19	6	[Ethoxybenzyl diethylenetriamine]	237.184112373	C13H23N3O	[M+H]	238.191388	HMDB0252022
mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
mz_00002	238.19	194	[viloxazine]	237.136493476	C13H19NO3	[M+H]	238.143769	HMDB0259807
mz_00003	420.16	87	[Cligosiban]	419.1160454	C19H19ClFN5O3	[M+H]	420.123321	HMDB0256366
mz_00003	420.16	22	[Perphenazine sulfoxide]	419.143426	C21H26ClN3O2S	[M+H]	420.150702	HMDB0256352
mz_00003	420.16	13	["Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-"]	419.147469339	C15H25N5O7S	[M+H]	420.154745	HMDB0253933
mz_00003	420.16	56	[Dolutegravir]	419.12927705	C20H19F2N3O5	[M+H]	420.136553	HMDB0251580
mz_00003	420.16	31	[Acorafloxacin]	419.165662559	C21H23F2N3O4	[M+H]	420.172939	HMDB0247964
mz_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
mz_00005	956.25	43	[jasmonoyl-CoA]	955.201134221	C33H48N7O18P3S	[M+H]	956.20841	HMDB0304397
mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A