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MassBank Record: PR100688

(+)-Epicatechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100688
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: EpCt-pl
CH$NAME: ent-Epicatechin
CH$NAME: Epicatechol
CH$NAME: (+)-3,3',4',5,7-Pentahydroxyflavan
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.07904
CH$SMILES: Oc(c3)c(O)cc(c3)[C@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1
CH$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: CHEMSPIDER 158494
CH$LINK: KAPPAVIEW KPC00503
CH$LINK: KEGG C09728
CH$LINK: KNAPSACK C00000957
CH$LINK: PUBCHEM CID:182232
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-ZFWWWQNUSA-N

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$SPLASH: splash10-052r-0980000000-b5cee6aae1e7952a7d9f
PK$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 169 110
  179.0357 170.8 112
  187.0406 138.8 91
  203.0720 381.5 249
  205.0519 310 203
  245.0830 553.9 362
  289.0712 1528 999
//

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