ACCESSION: MSBNK-RIKEN_NPDepo-CB000318
RECORD_TITLE: epicatechin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C15H14O6
COMMENT: Bottle Name:(+)-Epicatechin / (-)-Epicatechin
COMMENT: PRIME Parent Name:(+)-Epicatechin / (-)-Epicatechin
COMMENT: PRIME in-house No.:?T0003 T0004, Pyrans (?T0003: (+)-Epicatechin, ?T0004: (-)-Epicatechin)

CH$NAME: EpCt-pl
CH$NAME: ent-Epicatechin
CH$NAME: Epicatechol
CH$NAME: (+)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (2S,3S)-(+)-Epicatechin / EpCt-mi
CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (2R,3R)-(-)-Epicatechin
CH$NAME: epicatechin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.2752
CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
CH$LINK: CAS 35323-91-2 490-46-0
CH$LINK: CHEMSPIDER 65230
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4045133
CH$LINK: PUBCHEM CID:72276

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0980010000-3aa90cb5a503be98d4b2
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
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//