Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302072 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-PR302072
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
    HY-N0418 MedChemExpress
    232574 Brenda
    SOWKUL CCDC
    MCULE-7562123660 Mcule
    DTXSID50200230 EPA CompTox Dashboard
    50056315 BindingDB
    J1.578D Nikkaji
    254995 Brenda
    CB9300080 ChemicalBook
    126474 Brenda
    94892 Brenda
    12015661 PubChem: Drugs of the Future
    C01750 KEGG Ligand
    CHEMBL82242 ChEMBL
    17558 ChEBI
    1936 Brenda
    123577 Brenda
    72192 Brenda
    HMDB0033751 Human Metabolome Database
    ZINC000004175638 ZINC
    MTBLC17558 Metabolights
    147258 Brenda
    SCHEMBL147092 SureChEMBL
    5280459 PubChem
    60021620 NMRShiftDB
    PD043877 ProbesDrugs
    15129887 PubChem: Thomson Pharma
    QCT PDBe
    2Y8906LC5P FDA SRS
    531297 eMolecules
    The data in this table is sourced from UniChem at EBI.