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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MetadataPublished 2017-12-01
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8468 PubChem
    PD064953 ProbesDrugs
    GM8Q3JM2Y8 FDA SRS
    14748131 PubChem: Thomson Pharma
    121-34-6 ACToR
    SCHEMBL26179 SureChEMBL
    533218 eMolecules
    91494 Brenda
    16609 Brenda
    2155 Brenda
    46979 Brenda
    9611 Brenda
    HMDB0000484 Human Metabolome Database
    CB2449434 ChemicalBook
    179699 Brenda
    MTBLC30816 Metabolights
    1882 Brenda
    20039583 NMRShiftDB
    MCULE-2667517874 Mcule
    C06672 KEGG Ligand
    30816 ChEBI
    CHEMBL120568 ChEMBL
    J5.337F Nikkaji
    HY-N0708 MedChemExpress
    ZINC000000338275 ZINC
    DTXSID6059522 EPA CompTox Dashboard
    CEHGUS CCDC
    50337364 BindingDB
    The data in this table is sourced from UniChem at EBI.