Dataset

Quercetin-3,4'-O-di-beta-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303021 contains the MS2 mass spectrum of Quercetin-3,4'-O-di-beta-glucoside with the InChIkey RPVIQWDFJPYNJM-DEFKTLOSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key RPVIQWDFJPYNJM-DEFKTLOSSA-N
Molecular Formula C27H30O17
Exact Mass 626.520 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-PR303021
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MetadataPublished 2019-03-28
Related Molecule
  • 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-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
    5320835 PubChem
    60033290 NMRShiftDB
    14814244 PubChem: Thomson Pharma
    SCHEMBL934200 SureChEMBL
    LMPK12112104 LipidMaps
    31705621 eMolecules
    MTBLC131498 Metabolights
    159393 Brenda
    23182 Brenda
    ZINC000049781425 ZINC
    CHEMBL1098352 ChEMBL
    HMDB0304730 Human Metabolome Database
    MCULE-5166055618 Mcule
    131498 ChEBI
    CB02502953 ChemicalBook
    J362.849C Nikkaji
    The data in this table is sourced from UniChem at EBI.