Dataset

(Methylsulfinyl)octyl glucosinolate; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309212 contains the MS2 mass spectrum of (Methylsulfinyl)octyl glucosinolate with the InChIkey GPMDJOOLATZDQL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)
SMILES O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O)
InChI Key GPMDJOOLATZDQL-UHFFFAOYSA-N
Molecular Formula C16H31NO10S3
Exact Mass 493.616 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR309212
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MetadataPublished 2019-03-28
Related Molecule
  • [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-methylsulfinyl-N-sulfooxynonanimidothioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    74960784 PubChem
    The data in this table is sourced from UniChem at EBI.