Dataset

4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU272401 contains the MS2 mass spectrum of 4-Fluorobenzoylpropionic acid with the InChIkey WUYWHIAAQYQKPP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
SMILES OC(=O)CCC(=O)C1=CC=C(F)C=C1
InChI Key WUYWHIAAQYQKPP-UHFFFAOYSA-N
Molecular Formula C10H9FO3
Exact Mass 196.054 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-Athens_Univ-AU272401
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MetadataPublished 2019-05-30
Related Molecule
  • 4-(4-fluorophenyl)-4-oxobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL315309 SureChEMBL
    3819-18-9 ACToR
    366-77-8 ACToR
    V2Z6N6JC9Z FDA SRS
    VP3 PDBe
    17435480 PubChem: Thomson Pharma
    CHEMBL3544869 ChEMBL
    DTXSID30190084 EPA CompTox Dashboard
    194800 ChEBI
    HMDB0245781 Human Metabolome Database
    ZINC000000128838 ZINC
    J76.352G Nikkaji
    CB9412884 ChemicalBook
    MCULE-5194103569 Mcule
    101359 PubChem
    485569 eMolecules
    The data in this table is sourced from UniChem at EBI.