Dataset

trans-Caffeic acid; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307123 contains the MS2 mass spectrum of trans-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-PR307123
Version
Author
Maintainer
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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
    DHC pdbe
    HMDB0001964 hmdb
    DTXSID901316055 comptox
    NCT02351622 clinicaltrials
    NCT02556814 clinicaltrials
    NCT04648917 clinicaltrials
    Molport-000-742-954 molport
    4375 bindingdb
    The data in this table is sourced from UniChem at EBI.