Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302109 contains the MS2 mass spectrum of Quercetin-3-O-rhamnoside with the InChIkey OXGUCUVFOIWWQJ-HQBVPOQASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
SMILES C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key OXGUCUVFOIWWQJ-HQBVPOQASA-N
Molecular Formula C21H20O11
Exact Mass 448.380 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-PR302109
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:17558 chebi
    QCT rcsb_pdb
    CHEMBL82242 chembl
    147092 surechembl
    29381705 surechembl
    29454400 surechembl
    5280459 pubchem
    2Y8906LC5P fdasrs
    PD043877 probes_and_drugs
    SOWKUL CCDC
    123577 brenda
    126474 brenda
    147258 brenda
    1936 brenda
    232574 brenda
    254995 brenda
    72192 brenda
    94892 brenda
    HMDB0033751 hmdb
    50287412 bindingdb
    50287425 bindingdb
    50308826 bindingdb
    50989567 bindingdb
    50989568 bindingdb
    51167848 bindingdb
    51288465 bindingdb
    51380926 bindingdb
    51380933 bindingdb
    51519509 bindingdb
    51528665 bindingdb
    51565686 bindingdb
    Molport-000-882-121 molport
    The data in this table is sourced from UniChem at EBI.