annotate test-data/canopus_ML006801.tsv @ 7:e29e64ff50bb draft

"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a2dd58962ce65259d79c7647efef1f0b18dce48c"

name	adduct	name	molecularFormula	adduct	most specific class	level 5	subclass	class	superclass	all classifications
L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	[M+H]+	L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+	C5H12N2O2S	[M+H]+	L-alpha-amino acids	Amino acids and derivatives	Amino acids, peptides, and analogues	Carboxylic acids and derivatives	Organic acids and derivatives	Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities