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
    CHEMBL30707 ChEMBL
    DTXSID6022399 EPA CompTox Dashboard
    ZINC000000001219 ZINC
    23451 BindingDB
    J9.392K Nikkaji
    HY-N2335 MedChemExpress
    LMPK12090018 LipidMaps
    V7NW98OB34 FDA SRS
    C10205 KEGG Ligand
    SCHEMBL22012 SureChEMBL
    CB2339816 ChemicalBook
    MTBLC3908 Metabolights
    97665 Brenda
    6501 Brenda
    HMDB0002326 Human Metabolome Database
    5281707 PubChem
    60015787 NMRShiftDB
    PD011436 ProbesDrugs
    CUE PDBe
    14799191 PubChem: Thomson Pharma
    479-13-0 ACToR
    3908 ChEBI
    LSM-4202 LINCS
    494166 eMolecules
    The data in this table is sourced from UniChem at EBI.