Dataset

Puerarin, 4',7-dihydroxy-8-C-glucosylisoflavone, kakonein, daidzein-8-C-glucoside, Ddze-8-C-Glc, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one , 8-Glucosyldaidzein; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS043008 contains the MS2 mass spectrum of Puerarin, 4',7-dihydroxy-8-C-glucosylisoflavone, kakonein, daidzein-8-C-glucoside, Ddze-8-C-Glc, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one , 8-Glucosyldaidzein with the InChIkey HKEAFJYKMMKDOR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
InChI Key HKEAFJYKMMKDOR-UHFFFAOYSA-N
Molecular Formula C21H20O9
Exact Mass 416.382 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS043008
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MetadataPublished 2009-02-09
Related Molecule
  • 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-8247528856 Mcule
    5385074 PubChem
    LSM-45723 LINCS
    70048101 NMRShiftDB
    SCHEMBL13906069 SureChEMBL
    182286 ChEBI
    PD062631 ProbesDrugs
    746960 eMolecules
    CHEMBL1319403 ChEMBL
    CADQUT CCDC
    The data in this table is sourced from UniChem at EBI.