ACCESSION: MSBNK-RIKEN-PR100263
RECORD_TITLE: (+)-Epicatechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 291.08683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0900000000-9a4ec6a24f97ad3fd9f2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  123.0450 728 794
  139.0397 916.5 999
  147.0451 221.9 242
  161.0609 91.21 99
  165.0558 136 148
  291.0868 142.3 155
//