Dataset

Glabranin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00466 contains the MS2 mass spectrum of Glabranin with the InChIkey DAWSYIQAGQMLFS-SFHVURJKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
SMILES CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
InChI Key DAWSYIQAGQMLFS-SFHVURJKSA-N
Molecular Formula C20H20O4
Exact Mass 324.380 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA00466
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MetadataPublished 2018-04-04
Related Molecule
  • (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC5368 Metabolights
    MCULE-1693566586 Mcule
    SCHEMBL320136 SureChEMBL
    124049 PubChem
    41983-91-9 ACToR
    60059141 NMRShiftDB
    1936797 eMolecules
    CHEMBL253998 ChEMBL
    C09752 KEGG Ligand
    HY-N3942 MedChemExpress
    5368 ChEBI
    DTXSID00194796 EPA CompTox Dashboard
    26663 BindingDB
    ZINC000000113294 ZINC
    J742.819G Nikkaji
    LMPK12140164 LipidMaps
    CB32496839 ChemicalBook
    The data in this table is sourced from UniChem at EBI.