Dataset

Catechin gallate

This MassBank record with Accession MSBNK-BS-BS003893 contains the MS2 mass spectrum of Catechin gallate with the InChIkey LSHVYAFMTMFKBA-CTNGQTDRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
SMILES C1([C@]([H])([C@@]([H])(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])OC(=O)C4=C(C(=C(C(=C4[H])O[H])O[H])O[H])[H])([H])[H]
InChI Key LSHVYAFMTMFKBA-CTNGQTDRSA-N
Molecular Formula C22H18O10
Exact Mass 442.090 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-BS003893
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:43.043672
MetadataModified 2024-01-11T12:33:43.190981
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables