Dataset

Quercetin-4'-O-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302872 contains the MS2 mass spectrum of Quercetin-4'-O-glucoside with the InChIkey OIUBYZLTFSLSBY-HMGRVEAOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key OIUBYZLTFSLSBY-HMGRVEAOSA-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-PR302872
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50362884 BindingDB
    229829 Brenda
    229830 Brenda
    J94.563C Nikkaji
    MCULE-3523271321 Mcule
    DTXSID00174078 EPA CompTox Dashboard
    CB4778149 ChemicalBook
    14809281 PubChem: Thomson Pharma
    CHEMBL402947 ChEMBL
    5320844 PubChem
    60023819 NMRShiftDB
    PD166756 ProbesDrugs
    16223042 PubChem: Thomson Pharma
    K2B74751XI FDA SRS
    20229-56-5 ACToR
    SCHEMBL1155660 SureChEMBL
    LMPK12112184 LipidMaps
    36095549 eMolecules
    30512689 eMolecules
    174045 Brenda
    49390 Brenda
    13691 Brenda
    138081 Brenda
    HMDB0037932 Human Metabolome Database
    ZINC000004349687 ZINC
    MTBLC75839 Metabolights
    49391 Brenda
    83696 Brenda
    25125 Brenda
    75839 ChEBI
    The data in this table is sourced from UniChem at EBI.