Dataset

Coumestrol; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003256 contains the MS2 mass spectrum of Coumestrol with the InChIkey ZZIALNLLNHEQPJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
SMILES C1(=C(C2=C(C(=C1O[H])[H])OC3=C2C(=O)OC4=C3C(=C(C(=C4[H])O[H])[H])[H])[H])[H]
InChI Key ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Molecular Formula C15H8O5
Exact Mass 268.037 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-BS003256
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:3908 chebi
    LMPK12090018 lipidmaps
    CUE rcsb_pdb
    CHEMBL30707 chembl
    22012 surechembl
    29453366 surechembl
    5281707 pubchem
    V7NW98OB34 fdasrs
    12437 gtopdb
    PD011436 probes_and_drugs
    6501 brenda
    97665 brenda
    HMDB0002326 hmdb
    Molport-003-846-031 molport
    23451 bindingdb
    The data in this table is sourced from UniChem at EBI.