Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302355 contains the MS2 mass spectrum of Quercetin-3-O-vicianoside with the InChIkey YNMFDPCLPIMRFD-KSPKLRDJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
SMILES O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI Key YNMFDPCLPIMRFD-KSPKLRDJSA-N
Molecular Formula C26H28O16
Exact Mass 596.494 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-PR302355
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5484066 PubChem
    30512466 eMolecules
    23284-18-6 ACToR
    SCHEMBL3635414 SureChEMBL
    LMPK12112089 LipidMaps
    60030577 NMRShiftDB
    J961.046D Nikkaji
    496919 BindingDB
    CB1751163 ChemicalBook
    ZINC000150350774 ZINC
    98210 Brenda
    The data in this table is sourced from UniChem at EBI.