Dataset

Indolylmethyl glucosinolate; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309211 contains the MS2 mass spectrum of Indolylmethyl glucosinolate with the InChIkey DNDNWOWHUWNBCK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)
SMILES O=S(=O)(O)ON=C(CC2=CNC1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O)
InChI Key DNDNWOWHUWNBCK-UHFFFAOYSA-N
Molecular Formula C16H20N2O9S2
Exact Mass 448.471 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-PR309211
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MetadataPublished 2019-03-28
Related Molecule
  • [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    547456 PubChem
    The data in this table is sourced from UniChem at EBI.