Dataset

Vitexin; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003304 contains the MS2 mass spectrum of Vitexin with the InChIkey SGEWCQFRYRRZDC-VPRICQMDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/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])[H])O[H])[H])[H]
InChI Key SGEWCQFRYRRZDC-VPRICQMDSA-N
Molecular Formula C21H20O10
Exact Mass 432.106 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-BS003304
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MetadataPublished 2017-12-01
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    DB16836 DrugBank
    85179586 PubChem: Thomson Pharma
    3681-93-4 ACToR
    9VP70K75OK FDA SRS
    514894 eMolecules
    SCHEMBL25277 SureChEMBL
    5280441 PubChem
    ZINC000004245684 ZINC
    MTBLC16954 Metabolights
    9294 Brenda
    CB3119208 ChemicalBook
    60005878 NMRShiftDB
    LMPK12110194 LipidMaps
    HY-N0013 MedChemExpress
    50362886 BindingDB
    J14.961F Nikkaji
    HMDB0301980 Human Metabolome Database
    DTXSID90190287 EPA CompTox Dashboard
    CHEMBL487417 ChEMBL
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    C01460 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.