Mercurial > repos > computational-metabolomics > sirius_csifingerid
view test-data/annotation_ML006801.tsv @ 6:96b077221201 draft
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a1dfcf9fe850298b80f3738611835a3ef53e820a"
| author | computational-metabolomics |
|---|---|
| date | Fri, 04 Feb 2022 17:13:46 +0000 |
| parents | 4cbfd3d0a4c4 |
| children |
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name adduct rank formulaRank #adducts #predictedFPs ConfidenceScore CSI:FingerIDScore ZodiacScore SiriusScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags ionMass retentionTimeInSeconds id L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ [M+H]+ 1 1 1 1 0.9560298733520203 -6.599755497315031 N/A 21.01043087165301 C5H12N2O2S [M+H]+ GHSJKUNUIHUPDF InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ C(CSCC(C(=O)O)N)N -3.70000005 20049;99558;6995002;12898158;54754416;57517225 HMDB:(29178 33518);SuperNatural:(SN00250912);ZINC bio:(ZINC01705407 ZINC01731787);additional;MeSH:(20049 99558);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);PubMed;NORMAN:(NS00014577);COCONUT:(CNP0297414);Natural Products:(UNPD166389);PubChem:(20049 99558 6995002 12898158 54754416 57517225);CHEBI:(497734);PubChem class - bio and metabolites;Training Set;Biocyc:(S-2-AMINOETHYL-L-CYSTEINE) 20899950 165.0692 NaN 0_unknown_