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view test-data/annotation_ML006801.tsv @ 5:57c4e7421085 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 99b92ad520378cfaceb98cb0c9956825033cf334"
author computational-metabolomics
date Fri, 04 Feb 2022 10:15:28 +0000
parents 4cbfd3d0a4c4
children
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name	adduct	rank	formulaRank	#adducts	#predictedFPs	ConfidenceScore	CSI:FingerIDScore	ZodiacScore	SiriusScore	molecularFormula	adduct	InChIkey2D	InChI	name	smiles	xlogp	pubchemids	links	dbflags	ionMass	retentionTimeInSeconds	id
L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	[M+H]+	1	1	1	1	0.9560298733520203	-6.599755497315031	N/A	21.01043087165301	C5H12N2O2S	[M+H]+	GHSJKUNUIHUPDF	InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)	L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	C(CSCC(C(=O)O)N)N	-3.70000005	20049;99558;6995002;12898158;54754416;57517225	HMDB:(29178 33518);SuperNatural:(SN00250912);ZINC bio:(ZINC01705407 ZINC01731787);additional;MeSH:(20049 99558);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);PubMed;NORMAN:(NS00014577);COCONUT:(CNP0297414);Natural Products:(UNPD166389);PubChem:(20049 99558 6995002 12898158 54754416 57517225);CHEBI:(497734);PubChem class - bio and metabolites;Training Set;Biocyc:(S-2-AMINOETHYL-L-CYSTEINE)	20899950	165.0692	NaN	0_unknown_