annotate test-data/combineAnnotations_input_metfrag.tsv @ 0:7f3183988100 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"

grpid	adduct	CompoundName	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	InChIKey3	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	Name	NoExplPeaks	NumberPeaksUsed	SMILES	Score
12	[M+H]+		NA	NA	0	NA	HMDB0060427	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3	MWFMGBPGAXYFAR-UHFFFAOYSA-N	MWFMGBPGAXYFAR	UHFFFAOYSA	N	2	C4H7NO	85.05276385	Acetone cyanohydrin	0	3	CC(C)(O)C#N	0
12	[M+H]+		NA	NA	0	NA	HMDB0002039	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	HNJBEVLQSNELDL-UHFFFAOYSA-N	HNJBEVLQSNELDL	UHFFFAOYSA	N	2	C4H7NO	85.05276385	2-Pyrrolidinone	0	3	O=C1CCCN1	0
12	[M+H]+		NA	NA	0	NA	HMDB0000123	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	DHMQDGOQFOQNFH-UHFFFAOYSA-N	DHMQDGOQFOQNFH	UHFFFAOYSA	N	2	C2H5NO2	75.03202841	Glycine	0	2	NCC(O)=O	0
12	[M+H]+		NA	NA	0	NA	HMDB0014691	InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)	RRUDCFGSUDOHDG-UHFFFAOYSA-N	RRUDCFGSUDOHDG	UHFFFAOYSA	N	2	C2H5NO2	75.03202841	Acetohydroxamic Acid	0	2	CC(=O)NO	0
12	[M+H]+		NA	NA	0	NA	HMDB0031239	InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3	QQZWEECEMNQSTG-UHFFFAOYSA-N	QQZWEECEMNQSTG	UHFFFAOYSA	N	2	C2H5NO2	75.03202841	Ethyl nitrite	0	2	CCON=O	0
12	[M+H]+		61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0	61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+	273.219394706017	622.0;272.0;272.0	HMDB0002151	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	IAZDPXIOMUYVGZ	UHFFFAOYSA	N	2	C2H6OS	78.0139355	Dimethyl sulfoxide	3	8	CS(C)=O	0.8
12	[M+H]+	test							ONIBWKKTOPOVIA-UHFFFAOYSA-N	ONIBWKKTOPOVIA	UHFFFAOYSA	N				TEST				0.9