Dataset

Bergapten; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00701 contains the MS2 mass spectrum of Bergapten with the InChIkey BGEBZHIAGXMEMV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI Key BGEBZHIAGXMEMV-UHFFFAOYSA-N
Molecular Formula C12H8O4
Exact Mass 216.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00701
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 4-methoxyfuro[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12216 drugbank
    CHEMBL24171 chembl
    29529284 surechembl
    50066 surechembl
    2355 pubchem
    4FVK84C92X fdasrs
    CHEBI:18293 rhea
    12431 gtopdb
    PD002008 probes_and_drugs
    ARARIW CCDC
    162452 brenda
    178799 brenda
    179486 brenda
    190915 brenda
    191956 brenda
    246015 brenda
    29806 brenda
    36374 brenda
    HMDB0030637 hmdb
    Molport-000-880-879 molport
    3021 drugcentral
    50067880 bindingdb
    The data in this table is sourced from UniChem at EBI.