Dataset

Formononetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003357 contains the MS2 mass spectrum of Formononetin with the InChIkey HKQYGTCOTHHOMP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
SMILES C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C2=O)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])[H])([H])([H])[H]
InChI Key HKQYGTCOTHHOMP-UHFFFAOYSA-N
Molecular Formula C16H12O4
Exact Mass 268.074 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-BS003357
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C00858 KEGG Ligand
    CHEMBL242341 ChEMBL
    18088 ChEBI
    49684258 PubChem: Drugs of the Future
    HY-N0183 MedChemExpress
    2655 Brenda
    240561 Brenda
    DTXSID4022311 EPA CompTox Dashboard
    LMPK12050037 LipidMaps
    J12.525C Nikkaji
    KOVWIB CCDC
    50021398 BindingDB
    FORMONONETIN clinicaltrials
    DB15335 DrugBank
    195605 Brenda
    HMDB0005808 Human Metabolome Database
    CB0331896 ChemicalBook
    ZINC000018847036 ZINC
    MTBLC18088 Metabolights
    96508 Brenda
    164091 Brenda
    SCHEMBL62915 SureChEMBL
    MCULE-4171151967 Mcule
    5280378 PubChem
    60015797 NMRShiftDB
    PD002254 ProbesDrugs
    14872571 PubChem: Thomson Pharma
    LSM-19000 LINCS
    485-72-3 ACToR
    Formononetin(Formononetol) Selleck
    295DQC67BJ FDA SRS
    513312 eMolecules
    The data in this table is sourced from UniChem at EBI.