Dataset

Quercitrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003206 contains the MS2 mass spectrum of Quercitrin 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(C1(C(C(C(C(O1)(OC2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key OXGUCUVFOIWWQJ-HQBVPOQASA-N
Molecular Formula C21H20O11
Exact Mass 448.101 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-BS-BS003206
Version
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Maintainer
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MetadataPublished 2017-12-01
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
    CHEBI:17558 chebi
    QCT rcsb_pdb
    CHEMBL82242 chembl
    147092 surechembl
    29381705 surechembl
    29454400 surechembl
    5280459 pubchem
    2Y8906LC5P fdasrs
    PD043877 probes_and_drugs
    SOWKUL CCDC
    123577 brenda
    126474 brenda
    147258 brenda
    1936 brenda
    232574 brenda
    254995 brenda
    72192 brenda
    94892 brenda
    QCT - Ideal conformer pdbe
    HMDB0033751 hmdb
    Molport-000-882-121 molport
    50056315 bindingdb
    The data in this table is sourced from UniChem at EBI.