Dataset

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

This MassBank record with Accession MSBNK-BS-BS003375 contains the MS2 mass spectrum of Orientin with the InChIkey PLAPMLGJVGLZOV-VPRICQMDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])O[H])[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])O[H])O[H])[H])[H]
InChI Key PLAPMLGJVGLZOV-VPRICQMDSA-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-BS003375
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:7781 chebi
    LMPK12110470 lipidmaps
    USE rcsb_pdb
    CHEMBL520866 chembl
    25942 surechembl
    29687058 surechembl
    5281675 pubchem
    IAX93XCW6C fdasrs
    PD080413 probes_and_drugs
    232573 brenda
    171949 bindingdb
    171982 bindingdb
    Molport-006-823-878 molport
    The data in this table is sourced from UniChem at EBI.