Dataset

Isovitexin(4); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303434 contains the MS2 mass spectrum of Isovitexin(4) with the InChIkey MYXNWGACZJSMBT-VJXVFPJBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI Key MYXNWGACZJSMBT-VJXVFPJBSA-N
Molecular Formula C21H20O10
Exact Mass 432.381 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-RIKEN-PR303434
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MetadataPublished 2019-03-28
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(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
    162350 PubChem
    PD087770 ProbesDrugs
    14905450 PubChem: Thomson Pharma
    29702-25-8 ACToR
    15501741 PubChem: Thomson Pharma
    38953-85-4 ACToR
    1935879 eMolecules
    SCHEMBL513620 SureChEMBL
    KTQ9R9MS0Q FDA SRS
    ZINC000004095704 ZINC
    12571 Brenda
    MTBLC18330 Metabolights
    C01714 KEGG Ligand
    CHEMBL465360 ChEMBL
    18330 ChEBI
    50486938 BindingDB
    LMPK12110338 LipidMaps
    60005880 NMRShiftDB
    J16.502F Nikkaji
    HY-N0773 MedChemExpress
    CB8708575 ChemicalBook
    The data in this table is sourced from UniChem at EBI.