Dataset

Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003480 contains the MS2 mass spectrum of Kaempferol-3-O-glucoside with the InChIkey JPUKWEQWGBDDQB-QSOFNFLRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])[H])[H])O[H])[H])[H]
InChI Key JPUKWEQWGBDDQB-QSOFNFLRSA-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-BS003480
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-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
    CHEBI:30200 chebi
    LMPK12111725 lipidmaps
    A1EGV rcsb_pdb
    CHEMBL233930 chembl
    23897 surechembl
    29349479 surechembl
    5282102 pubchem
    APM8UQ3Z9O fdasrs
    PD063634 probes_and_drugs
    11527 brenda
    124774 brenda
    143457 brenda
    151393 brenda
    211309 brenda
    257910 brenda
    78818 brenda
    9190 brenda
    HMDB0037429 hmdb
    Molport-001-740-346 molport
    226182 bindingdb
    The data in this table is sourced from UniChem at EBI.