Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO01087 contains the MS2 mass spectrum of Xanthohumol with the InChIkey ORXQGKIUCDPEAJ-YRNVUSSQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES CC(C)=CCc(c(O)1)c(O)c(C(=O)C=Cc(c2)ccc(O)c2)c(OC)c1
InChI Key ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Molecular Formula C21H22O5
Exact Mass 354.147 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-Fiocruz-FIO01087
Version
Author
Maintainer
Language
MetadataPublished 2020-06-09
Related Molecule
  • (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB15359 drugbank
    CHEBI:66331 chebi
    LMPK12120294 lipidmaps
    CHEMBL253896 chembl
    143683 surechembl
    30169731 surechembl
    639665 pubchem
    T4467YT1NT fdasrs
    PD018575 probes_and_drugs
    FARQOF CCDC
    14743 brenda
    HMDB0037479 hmdb
    Molport-001-740-284 molport
    50384998 bindingdb
    The data in this table is sourced from UniChem at EBI.