Dataset

Enterolactone; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308017 contains the MS2 mass spectrum of Enterolactone with the InChIkey HVDGDHBAMCBBLR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2
SMILES OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1
InChI Key HVDGDHBAMCBBLR-UHFFFAOYSA-N
Molecular Formula C18H18O4
Exact Mass 298.338 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-RIKEN-PR308017
Version
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL465152 ChEMBL
    50250487 BindingDB
    J743.863J Nikkaji
    PD051189 ProbesDrugs
    123917 PubChem
    16327994 PubChem: Thomson Pharma
    76543-15-2 ACToR
    SCHEMBL2002596 SureChEMBL
    The data in this table is sourced from UniChem at EBI.