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view test-data/metfrag_massbank.tabular @ 1:9ee2e2ceb2c9 draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 4378d616c184a24ef8cf8671bd7d68d9ce3876ac"
author computational-metabolomics
date Thu, 19 Mar 2020 06:04:18 -0400
parents fd5c0b39569a
children f151ee133612
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adduct	name	sample_name	CompoundName	ExplPeaks	FormulasOfExplPeaks	FragmenterScore	FragmenterScore_Values	Identifier	InChI	InChIKey	InChIKey1	InChIKey2	InChIKey3	MaximumTreeDepth	MolecularFormula	MonoisotopicMass	Name	NoExplPeaks	NumberPeaksUsed	OfflineMetFusionScore	SMILES	Score
[M+H]+	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	5_metfrag_result		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	0.21393611414493724	CS(=O)C	2.0
[M+H]+	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	5_metfrag_result		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	0.21393611414493724	CS(C)=O	2.0
[M+H]+	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	6_metfrag_result		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	0.14080908903149097	CS(=O)C	2.0
[M+H]+	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	6_metfrag_result		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	0.14080908903149097	CS(C)=O	2.0
[M+H]+	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	7_metfrag_result		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	0.21833426500502406	CS(=O)C	2.0
[M+H]+	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	7_metfrag_result		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	0.21833426500502406	CS(C)=O	2.0
[M+H]+	MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA	9_metfrag_result		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	1.382021738987827	O=C1CCCN1	1.0
[M+H]+	MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA	9_metfrag_result		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	1.259881333913003	CC(C)(O)C#N	0.9116219364506684
[M+H]+	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	10_metfrag_result		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	1.5355220212517242	CC(C)(O)C#N	1.9157496211754683
[M+H]+	MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA	10_metfrag_result		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	1.6767924176487323	O=C1CCCN1	1.0
[M+H]+	MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA	11_metfrag_result		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	1.3746691837774077	O=C1CCCN1	1.0
[M+H]+	MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA	11_metfrag_result		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	1.2539223673403028	CC(C)(O)C#N	0.9121630004789162