Dataset

Vanillic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003126 contains the MS2 mass spectrum of Vanillic acid with the InChIkey WKOLLVMJNQIZCI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
SMILES C(OC1=C(C(=C(C(=C1[H])C(=O)O[H])[H])[H])O[H])([H])([H])[H]
InChI Key WKOLLVMJNQIZCI-UHFFFAOYSA-N
Molecular Formula C8H8O4
Exact Mass 168.042 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-BS-BS003126
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 4-hydroxy-3-methoxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:30816 chebi
    CHEMBL120568 chembl
    26179 surechembl
    29378740 surechembl
    8468 pubchem
    GM8Q3JM2Y8 fdasrs
    PD064953 probes_and_drugs
    CEHGUS CCDC
    16609 brenda
    179699 brenda
    1882 brenda
    2155 brenda
    46979 brenda
    91494 brenda
    9611 brenda
    HMDB0000484 hmdb
    Molport-000-871-610 molport
    50337364 bindingdb
    The data in this table is sourced from UniChem at EBI.