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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b5f4005c77b275b9b1b4349b08476afc783a8e14
author tomnl
date Tue, 24 Jul 2018 07:59:44 -0400
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UID	CompoundName	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	InChIKey3	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	Name	NoExplPeaks	NumberPeaksUsed	SMILES	Score
19-1-1497		NA	NA	0.0	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	0.0
19-1-1497		NA	NA	0.0	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	0.0
19-1-1498		53.9984169006348_183.7	53.9984169006348:[C2HNO-H]+	28.14129547353099	796.0	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	1	10	CC(C)(O)C#N	1.0
19-1-1498		NA	NA	0.0	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	10	O=C1CCCN1	0.0
19-1-1500		NA	NA	0.0	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	5	CC(C)(O)C#N	0.0
19-1-1500		NA	NA	0.0	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	5	O=C1CCCN1	0.0
5-1-1606		NA	NA	0.0	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	0.0
5-1-1606		NA	NA	0.0	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	0.0
5-1-1606		NA	NA	0.0	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	0.0
9-1-177		61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0	61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+	282.1697651393817	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	5	CS(C)=O	1.0
9-1-177		61.0115814208984_84.2;62.9908714294434_97.8;63.9986305236816_999.0	61.0115814208984:[C2H6S-H]+;62.9908714294434:[CH3OS]+;63.9986305236816:[CH3OS]+H+	282.1697651393817	622.0;272.0;272.0	679	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	IAZDPXIOMUYVGZ	UHFFFAOYSA	N	2	C2H6OS	78.014	test	3	5	CS(=O)C	1.0
9-1-184		62.9906845092773_74.1;63.9986686706543_999.0	62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+	245.34661903929023	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	2	4	CS(C)=O	1.0
9-1-184		62.9906845092773_74.1;63.9986686706543_999.0	62.9906845092773:[CH3OS]+;63.9986686706543:[CH3OS]+H+	245.34661903929023	272.0;272.0	679	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	IAZDPXIOMUYVGZ	UHFFFAOYSA	N	2	C2H6OS	78.014	test	2	4	CS(=O)C	1.0
9-1-212		61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0	61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+	273.21939470601694	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	1.0
9-1-212		61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0	61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+	273.21939470601694	622.0;272.0;272.0	679	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	IAZDPXIOMUYVGZ	UHFFFAOYSA	N	2	C2H6OS	78.014	test	3	8	CS(=O)C	1.0