Dataset

3-Hydroxy-4-methoxycinnamic acid (isoferulic acid); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003968 contains the MS2 mass spectrum of 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) with the InChIkey QURCVMIEKCOAJU-HWKANZROSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
SMILES C(OC1=C(C(=C(C(=C1[H])[H])/C(=C(/C(=O)O[H])\[H])/[H])[H])O[H])([H])([H])[H]
InChI Key QURCVMIEKCOAJU-HWKANZROSA-N
Molecular Formula C10H10O4
Exact Mass 194.058 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-BS-BS003968
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC27794 Metabolights
    5981 Brenda
    196474 Brenda
    CB9178579 ChemicalBook
    15798 Brenda
    HMDB0000955 Human Metabolome Database
    32799 Brenda
    SCHEMBL249041 SureChEMBL
    477781 eMolecules
    736186 PubChem
    60021719 NMRShiftDB
    PD006097 ProbesDrugs
    XSQ2K2G7MC FDA SRS
    15413929 PubChem: Thomson Pharma
    25522-33-2 ACToR
    537-73-5 ACToR
    27794 ChEBI
    HY-N0761 MedChemExpress
    CB4917076 ChemicalBook
    7980 Guide to Pharmacology
    MCULE-7013523945 Mcule
    50241245 BindingDB
    J250.490A Nikkaji
    J6.365G Nikkaji
    ZINC000000156055 ZINC
    DB07109 DrugBank
    12015519 PubChem: Drugs of the Future
    CHEMBL233295 ChEMBL
    4FE PDBe
    C10470 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.