Dataset

Benzoic acid; LC-ESI-ITFT; MS2; CE: 40; [M-H]-

This MassBank record with Accession MSBNK-mFam-MC20_000237 contains the MS2 mass spectrum of Benzoic acid with the InChIkey WPYMKLBDIGXBTP-UHFFFAOYSA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
SMILES OC(=O)C1=CC=CC=C1
InChI Key WPYMKLBDIGXBTP-UHFFFAOYSA-N
Molecular Formula C7H6O2
Exact Mass 122.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-mFam-MC20_000237
Version
Author
Maintainer
Language
MetadataPublished 2023-03-08
Related Molecule
  • benzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03793 drugbank
    CHEBI:30746 chebi
    BEZ rcsb_pdb
    BOX rcsb_pdb
    CHEMBL541 chembl
    10633068 surechembl
    1378 surechembl
    1759391 surechembl
    20185679 surechembl
    20144841 pubchem
    243 pubchem
    8SKN0B0MIM fdasrs
    PD001113 probes_and_drugs
    BENZAC CCDC
    105482 brenda
    316 brenda
    498 brenda
    BEZ pdbe
    HMDB0001870 hmdb
    DTXSID6020143 comptox
    FDB008739 foodb
    Molport-000-871-563 molport
    4664 drugcentral
    197302 bindingdb
    The data in this table is sourced from UniChem at EBI.