Mercurial > repos > computational-metabolomics > sirius_csifingerid

view test-data/canopus_RP022611_result_all_adducts.tsv @ 3:4cbfd3d0a4c4 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
author computational-metabolomics
date Wed, 02 Feb 2022 17:29:46 +0000
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name	adduct	name	molecularFormula	adduct	most specific class	level 5	subclass	class	superclass	all classifications
D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	[M-H]-	D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	C6H12O6	[M-H]-	Hexoses	Monosaccharides	Carbohydrates and carbohydrate conjugates	Organooxygen compounds	Organic oxygen compounds	Organic compounds; Carbohydrates and carbohydrate conjugates; Aldehydes; Alcohols and polyols; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	[M+Cl]-	D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	C4H10N5O	[M+Cl]-	Guanidines		Guanidines	Organonitrogen compounds	Organic nitrogen compounds	Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Guanidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities
D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	[M+HCOO]-	D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	C5H10O4	[M+HCOO]-	Monosaccharides	Monosaccharides	Carbohydrates and carbohydrate conjugates	Organooxygen compounds	Organic oxygen compounds	Organic compounds; Aldehydes; Alcohols and polyols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	[M+CH3COO]-	D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-	C4H8O4	[M+CH3COO]-	Monosaccharides	Monosaccharides	Carbohydrates and carbohydrate conjugates	Organooxygen compounds	Organic oxygen compounds	Organic compounds; Carbohydrates and carbohydrate conjugates; Aldehydes; Alcohols and polyols; Primary alcohols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Carbonyl compounds; Short-chain aldehydes; Polyols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities