Dataset

Vanillic acid + O-sulfonateHex; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308959 contains the MS2 mass spectrum of Vanillic acid + O-sulfonateHex with the InChIkey YHVRMRPNSSPKAB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H18O12S/c1-23-8-4-6(13(18)19)2-3-7(8)25-14-12(17)11(16)10(15)9(26-14)5-24-27(20,21)22/h2-4,9-12,14-17H,5H2,1H3,(H,18,19)(H,20,21,22)
SMILES O=C(O)C2=CC=C(OC1OC(COS(=O)(=O)O)C(O)C(O)C1(O))C(OC)=C2
InChI Key YHVRMRPNSSPKAB-UHFFFAOYSA-N
Molecular Formula C14H18O12S
Exact Mass 410.351 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308959
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MetadataPublished 2019-03-28
Related Molecule
  • 3-methoxy-4-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    73830851 PubChem
    The data in this table is sourced from UniChem at EBI.