Dataset

Quercetin 3-(6-O-acetyl-beta-glucoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+Na]+

This MassBank record with Accession MSBNK-RIKEN-PR040193 contains the MS2 mass spectrum of Quercetin 3-(6-O-acetyl-beta-glucoside) with the InChIkey IGLUNMMNDNWZOA-LNNZMUSMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
SMILES CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
InChI Key IGLUNMMNDNWZOA-LNNZMUSMSA-N
Molecular Formula C23H22O13
Exact Mass 506.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR040193
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MetadataPublished 2016-01-19
Related Molecule
  • [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10006384 PubChem
    60029632 NMRShiftDB
    14986253 PubChem: Thomson Pharma
    LMPK12112138 LipidMaps
    25719605 eMolecules
    171889 Brenda
    ZINC000004349592 ZINC
    HMDB0029271 Human Metabolome Database
    177072 ChEBI
    J1.033.048C Nikkaji
    MCULE-2075718038 Mcule
    CB1713165 ChemicalBook
    CHEMBL250695 ChEMBL
    The data in this table is sourced from UniChem at EBI.