Mercurial > repos > computational-metabolomics > sirius_csifingerid

diff test-data/canopus_CCMSLIB00000578155_result.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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/canopus_CCMSLIB00000578155_result.tsv	Wed Feb 02 17:29:46 2022 +0000
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+name	adduct	name	molecularFormula	adduct	most specific class	level 5	subclass	class	superclass	all classifications
+D-GLUCOSE-6-PHOSPHATE	[M-H]-	D-GLUCOSE-6-PHOSPHATE	C6H13O9P	[M-H]-	Hexose phosphates	Monosaccharides	Carbohydrates and carbohydrate conjugates	Organooxygen compounds	Organic oxygen compounds	Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Hemiacetals; Hexoses; Monosaccharides; Monosaccharide phosphates; Secondary alcohols; Oxanes; Hexose phosphates; Polyols; Alkyl phosphates; Monoalkyl phosphates; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities