Mercurial > repos > computational-metabolomics > sirius_csifingerid

annotate test-data/canopus_RP022611_result_all_adducts.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
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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3
4cbfd3d0a4c4 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
computational-metabolomics
parents:
diff changeset
1 name adduct name molecularFormula adduct most specific class level 5 subclass class superclass all classifications
4cbfd3d0a4c4 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
computational-metabolomics
parents:
diff changeset
2 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
4cbfd3d0a4c4 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
computational-metabolomics
parents:
diff changeset
3 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
4cbfd3d0a4c4 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
computational-metabolomics
parents:
diff changeset
4 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
4cbfd3d0a4c4 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
computational-metabolomics
parents:
diff changeset
5 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