Mercurial > repos > computational-metabolomics > sirius_csifingerid

view test-data/cf_annotation_generic_msp_result.tsv @ 7:e29e64ff50bb draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a2dd58962ce65259d79c7647efef1f0b18dce48c"
author computational-metabolomics
date Thu, 10 Feb 2022 16:05:47 +0000
parents 8fb51147d15e
children
line wrap: on
line source

name	adduct	rank	formulaRank	#adducts	#predictedFPs	ConfidenceScore	CSI:FingerIDScore	ZodiacScore	SiriusScore	molecularFormula	adduct	InChIkey2D	InChI	name	smiles	xlogp	pubchemids	links	dbflags	ionMass	retentionTimeInSeconds	id
MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8516968844490043	-30.428891568077617	N/A	19.249416937845428	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218658447266	NaN	0_unknown_
MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8955620660537568	-41.80129625695348	N/A	14.61674883848477	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218811035156	NaN	0_unknown_
MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	[M+H]+	1	1	1	1	0.8320051497664187	-29.61962034150095	N/A	27.955014068311474	C2H6OS	[M+H]+	IAZDPXIOMUYVGZ	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA	CS(=O)C	-0.600000024	679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578	HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO)	252096366	79.0218887329102	NaN	0_unknown_