Dataset

Vanillin acetate; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310425 contains the MS2 mass spectrum of Vanillin acetate with the InChIkey PZSJOBKRSVRODF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
SMILES COC1=C(OC(C)=O)C=CC(C=O)=C1
InChI Key PZSJOBKRSVRODF-UHFFFAOYSA-N
Molecular Formula C10H10O4
Exact Mass 194.186 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-PR310425
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (4-formyl-2-methoxyphenyl) acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-6331595661 Mcule
    61229 PubChem
    HY-W009948 MedChemExpress
    86956 ChEBI
    J31.334C Nikkaji
    DTXSID4061256 EPA CompTox Dashboard
    CB5142181 ChemicalBook
    HMDB0029663 Human Metabolome Database
    ZINC000000166877 ZINC
    14772977 PubChem: Thomson Pharma
    SCHEMBL81717 SureChEMBL
    881-68-5 ACToR
    4736-37-2 ACToR
    873YNA60FY FDA SRS
    PD056503 ProbesDrugs
    492627 eMolecules
    CHEMBL5201508 ChEMBL
    The data in this table is sourced from UniChem at EBI.