Dataset

trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS044607 contains the MS2 mass spectrum of trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS044607
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MetadataPublished 2009-02-09
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
    426 Brenda
    12329 Brenda
    12328 Brenda
    109669 Brenda
    11723 Brenda
    202162 Brenda
    CB6281061 ChemicalBook
    MTBLC16433 Metabolights
    10495 Brenda
    1276 Brenda
    MCULE-7843599914 Mcule
    20039649 NMRShiftDB
    PD000777 ProbesDrugs
    U2S3A33KVM FDA SRS
    501-16-6 ACToR
    15171314 PubChem: Thomson Pharma
    SCHEMBL23358 SureChEMBL
    Caffeic-acid Selleck
    71693-97-5 ACToR
    476446 eMolecules
    DB01880 DrugBank
    C01481 KEGG Ligand
    22395875 PubChem: Drugs of the Future
    CHEMBL145 ChEMBL
    C01197 KEGG Ligand
    16433 ChEBI
    DHC PDBe
    CAFFEIC ACID DailyMed
    CAFFEIC ACID rxnorm
    CB2281063 ChemicalBook
    CAFFEIC ACID clinicaltrials
    HY-N0172 MedChemExpress
    FESNOG CCDC
    ZINC000000058172 ZINC
    5155 Guide to Pharmacology
    J309.143K Nikkaji
    J1.524E Nikkaji
    HMDB0001964 Human Metabolome Database
    LSM-43168 LINCS
    689043 PubChem
    166229 Brenda
    4375 BindingDB
    The data in this table is sourced from UniChem at EBI.