Dataset

Catechin gallate

This MassBank record with Accession MSBNK-BS-BS003895 contains the MS2 mass spectrum of Catechin gallate with the InChIkey LSHVYAFMTMFKBA-CTNGQTDRSA-N.

Chemical Info

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

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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-BS003895
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:00.996694
MetadataModified	2024-01-11T12:36:01.159565
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
OZIDIL	CCDC
HY-N0356	MedChemExpress
J362.848E	Nikkaji
LMPK12020091	LipidMaps
ZINC000008681494	ZINC
DTXSID70156528	EPA CompTox Dashboard
CHEMBL129451	ChEMBL
50086913	PubChem: Drugs of the Future
HMDB0029255	Human Metabolome Database
17785	Brenda
37496	Brenda
MTBLC76131	Metabolights
CB6476036	ChemicalBook
50135169	BindingDB
535664	eMolecules
60028504	NMRShiftDB
14759429	PubChem: Thomson Pharma
PD041723	ProbesDrugs
6419835	PubChem
SCHEMBL4639342	SureChEMBL
0KT1FO6VO6	FDA SRS
76131	ChEBI
The data in this table is sourced from UniChem at EBI.