ACCESSION: MSBNK-RIKEN_ReSpect-PT204560
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$NAME: ent-Epicatechin
CH$NAME: Epicatechol
CH$NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$NAME: (+)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (+)-Epicatechin
CH$NAME: EpCt-pl
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$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
CH$LINK: CAS 35323-91-2
CH$LINK: KEGG C09728
CH$LINK: PUBCHEM CID:182232
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-ZFWWWQNUSA-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$SPLASH: splash10-052r-0980000000-b5cee6aae1e7952a7d9f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  97.0302 192.8 126
  109.0299 712.7 466
  121.0301 168.6 110
  123.0456 646.2 422
  125.0251 422.7 276
  137.0249 273.7 179
  151.0406 261.5 171
  161.0616 169.0 110
  179.0357 170.8 112
  187.0406 138.8 91
  203.072 381.5 249
  205.0519 310.0 203
  245.083 553.9 362
  289.0712 1528.0 999
//