Mercurial > repos > computational-metabolomics > sirius_csifingerid

comparison test-data/canopus_generic.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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2:856b3761277d 3:4cbfd3d0a4c4
1 name adduct name molecularFormula adduct most specific class level 5 subclass class superclass all classifications
2 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA C4H7NO [M+H]+ Carbonyl compounds Carbonyl compounds Organooxygen compounds Organic oxygen compounds Organic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities
3 MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA [M+H]+ MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA C4H9N [M+H]+ Amines Amines Organonitrogen compounds Organic nitrogen compounds Organic compounds; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities
4 MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfoxides Sulfoxides Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
5 MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfonyls Sulfonyls Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
6 MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfoxides Sulfoxides Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities