ACCESSION: MSBNK-RIKEN-PR100689
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (-)-Epicatechin
CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: EpCt_mi
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.07904
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$LINK: CAS 17334-50-8
CH$LINK: CHEMSPIDER 65230
CH$LINK: KAPPAVIEW KPC00503
CH$LINK: KEGG C09727
CH$LINK: KNAPSACK C00000956
CH$LINK: PUBCHEM CID:72276
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: COMPTOX DTXSID4045133

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 289.07123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-1970000000-350bbe8a759464adf81d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  81.0353 77.17 56
  83.0150 100 72
  93.0355 70.39 51
  95.0510 101.6 73
  97.0299 175.7 127
  109.0298 620 448
  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
  187.0410 130.9 94
  188.0487 99.56 72
  203.0721 347.7 251
  205.0520 262.8 190
  221.0833 110 79
  245.0828 504.9 364
  289.0712 1384 999
//