ACCESSION: MSBNK-RIKEN_ReSpect-PT104570
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: EpCt_mi
CH$NAME: (-)-Epicatechin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Epicatechin
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
CH$LINK: CAS 490-46-0
CH$LINK: KEGG C09727
CH$LINK: PUBCHEM CID:72276
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 291.08683

PK$SPLASH: splash10-0079-0900000000-1c23cf9e8aa258a986ad
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  123.0446 658.8 727
  139.0397 905.0 999
  147.0453 204.5 226
  165.0555 129.8 143
  291.0868 127.8 141
//