Dataset

Benzylglucosinolate, Glucotropeolin, Glucotropaeolin; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS107811 contains the MS2 mass spectrum of Benzylglucosinolate, Glucotropeolin, Glucotropaeolin with the InChIkey QQGLQYQXUKHWPX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)
SMILES C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
InChI Key QQGLQYQXUKHWPX-UHFFFAOYSA-N
Molecular Formula C14H19NO9S2
Exact Mass 409.434 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS107811
Version
Author
Maintainer
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MetadataPublished 2009-02-09
Related Molecule
  • [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    437038 pubchem
    PD221343 probes_and_drugs
    The data in this table is sourced from UniChem at EBI.