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

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS043012 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 Info

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

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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-PS043012
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:07:35.624356
MetadataModified	2024-01-11T21:07:35.795833
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1319403	ChEMBL
746960	eMolecules
LSM-45723	LINCS
CADQUT	CCDC
MCULE-8247528856	Mcule
5385074	PubChem
70048101	NMRShiftDB
SCHEMBL13906069	SureChEMBL
182286	ChEBI
PD062631	ProbesDrugs
The data in this table is sourced from UniChem at EBI.