Dataset

Quercetin-3-O-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR306520 contains the MS2 mass spectrum of Quercetin-3-O-glucoside with the InChIkey OVSQVDMCBVZWGM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
SMILES OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
InChI Key OVSQVDMCBVZWGM-UHFFFAOYSA-N
Molecular Formula C21H20O12
Exact Mass 464.379 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-RIKEN-PR306520
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL33027 ChEMBL
    513096 BindingDB
    HMDB0247252 Human Metabolome Database
    SCHEMBL2286562 SureChEMBL
    482-36-0 ACToR
    60023992 NMRShiftDB
    PD056278 ProbesDrugs
    4831391 eMolecules
    5378597 PubChem
    MCULE-8277123978 Mcule
    The data in this table is sourced from UniChem at EBI.