annotate test-data/out_test03.txt @ 7:ecf8e43aceda draft

planemo upload commit d1a5cd8f1baf00879ffa44649883f91c64f43392

ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582