Dataset

Isoxanthohumol; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003212 contains the MS2 mass spectrum of Isoxanthohumol with the InChIkey YKGCBLWILMDSAV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
SMILES C(C(=C(C(C1=C(C(=C(C2=C1OC(C(C2=O)([H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])OC([H])([H])[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H]
InChI Key YKGCBLWILMDSAV-UHFFFAOYSA-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-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003212
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    171798 ChEBI
    LMPK12140553 LipidMaps
    50252521 BindingDB
    J120.928K Nikkaji
    CB92446159 ChemicalBook
    CHEMBL492828 ChEMBL
    513197 PubChem
    60023821 NMRShiftDB
    15373952 PubChem: Thomson Pharma
    SCHEMBL904557 SureChEMBL
    PD064016 ProbesDrugs
    6859429 eMolecules
    The data in this table is sourced from UniChem at EBI.