Dataset

Caffeic acid; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR311118 contains the MS2 mass spectrum of Caffeic acid with the InChIkey QAIPRVGONGVQAS-DUXPYHPUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
SMILES C1=CC(=C(C=C1/C=C/C(=O)O)O)O
InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Molecular Formula C9H8O4
Exact Mass 180.159 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-PR311118
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01880 drugbank
    CHEBI:16433 chebi
    DHC rcsb_pdb
    CHEMBL145 chembl
    23358 surechembl
    29353048 surechembl
    689043 pubchem
    U2S3A33KVM fdasrs
    PD000777 probes_and_drugs
    FESNOG CCDC
    10495 brenda
    109669 brenda
    11723 brenda
    12328 brenda
    12329 brenda
    1276 brenda
    166229 brenda
    186456 brenda
    202162 brenda
    426 brenda
    HMDB0001964 hmdb
    Molport-000-742-954 molport
    4375 bindingdb
    The data in this table is sourced from UniChem at EBI.