ACCESSION: MSBNK-RIKEN_ReSpect-PT204570
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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 NEGATIVE
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 289.07123

PK$SPLASH: splash10-052r-1970000000-350bbe8a759464adf81d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  81.0353 77.17 56
  83.015 100.0 72
  93.0355 70.39 51
  95.051 101.6 73
  97.0299 175.7 127
  109.0298 620.0 448
  121.0298 149.8 108
  122.0374 108.6 78
  123.0455 558.5 403
  125.0248 362.8 262
  135.0451 71.75 52
  137.0248 221.9 160
  149.0249 118.2 85
  151.0403 232.7 168
  159.0451 97.3 70
  161.0612 121.8 88
  164.0119 81.78 59
  165.0196 97.17 70
  179.0356 148.1 107
  187.041 130.9 94
  188.0487 99.56 72
  203.0721 347.7 251
  205.052 262.8 190
  221.0833 110.0 79
  245.0828 504.9 364
  289.0712 1384.0 999
//