Dataset

Reinutrin, Quer-3-Xyl, Quercetin-3-D-xyloside, Reynoutrin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT111670 contains the MS2 mass spectrum of Reinutrin, Quer-3-Xyl, Quercetin-3-D-xyloside, Reynoutrin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one with the InChIkey PZZRDJXEMZMZFD-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
SMILES	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI Key	PZZRDJXEMZMZFD-UHFFFAOYSA-N
Molecular Formula	C20H18O11
Exact Mass	434.353 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-PT111670
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:13:56.638844
MetadataModified	2025-02-09T19:06:11.381153
MetadataPublished	2008-07-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0252965	Human Metabolome Database
513061	BindingDB
5878729	PubChem
SCHEMBL3641504	SureChEMBL
60022640	NMRShiftDB
PD087542	ProbesDrugs
14832433	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.