Dataset

Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003897 contains the MS2 mass spectrum of Epigallocatechin gallate with the InChIkey WMBWREPUVVBILR-WIYYLYMNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI Key WMBWREPUVVBILR-WIYYLYMNSA-N
Molecular Formula C22H18O11
Exact Mass 458.085 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-BS003897
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12116 drugbank
    CHEBI:4806 chebi
    LMPK12030005 lipidmaps
    EGG rcsb_pdb
    KDH rcsb_pdb
    CHEMBL297453 chembl
    30014282 surechembl
    35258 surechembl
    65064 pubchem
    PD002148 probes_and_drugs
    FONGAT CCDC
    108981 brenda
    1234 brenda
    135272 brenda
    144225 brenda
    166004 brenda
    185737 brenda
    1889 brenda
    217248 brenda
    2518 brenda
    257141 brenda
    259882 brenda
    2607 brenda
    265139 brenda
    3428 brenda
    54407 brenda
    67731 brenda
    6836 brenda
    9591 brenda
    BQM438CTEL fdasrs
    HMDB0003153 hmdb
    Molport-001-741-358 molport
    50070942 bindingdb
    The data in this table is sourced from UniChem at EBI.