Dataset

Myricetin-3-O-xyloside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303155 contains the MS2 mass spectrum of Myricetin-3-O-xyloside with the InChIkey SBEOEJNITMVWLK-CFSKSFDZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1
SMILES O[C@@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O
InChI Key SBEOEJNITMVWLK-CFSKSFDZSA-N
Molecular Formula C20H18O12
Exact Mass 450.352 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-PR303155
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J789.603D Nikkaji
    173763 Brenda
    MTBLC69458 Metabolights
    ZINC000031158230 ZINC
    LMPK12112435 LipidMaps
    60026678 NMRShiftDB
    69458 ChEBI
    23900088 PubChem
    SCHEMBL181107 SureChEMBL
    The data in this table is sourced from UniChem at EBI.