Mercurial > repos > computational-metabolomics > sirius_csifingerid

annotate test-data/ML006801.tsv @ 2:856b3761277d draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
author computational-metabolomics
date Thu, 02 Jul 2020 11:01:45 -0400
parents 9e6bf7278257
children
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2
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents: 0
diff changeset
1 name adduct inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links
856b3761277d "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3e3dee9a853b6133cf089b3c063f53c52b39463d"
computational-metabolomics
parents: 0
diff changeset
2 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ [M+H]+ GHSJKUNUIHUPDF InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) C5H12N2O2S 1 -7.08314 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ C(CSCC(C(=O)O)N)N 20049;99558;6995002;12898158;25246097;54754416;57517225 HMDB:(33518);Natural Products:(UNPD166389);CHEBI:(497734);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);Biocyc:(S-2-AMINOETHYL-L-CYSTEINE THIALYSINE)