ACCESSION: MSBNK-IPB_Halle-PB001337
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 521
COMMENT: CONFIDENCE confident structure

CH$NAME: Epicatechin
CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$COMPOUND_CLASS: Natural Product; Flavanol
CH$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: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: KEGG C09727
CH$LINK: PUBCHEM CID:72276
CH$LINK: COMPTOX DTXSID4045133

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000f-0960000000-fe2512960f2252fc1750
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  123.043 4707.288 469
  139.039 7538.829 752
  140.042 95.062 8
  147.044 336.121 32
  151.039 475.110 46
  163.042 81.362 7
  165.058 3279.172 326
  169.052 321.266 31
  181.054 93.708 8
  207.069 142.095 13
  249.080 229.510 21
  273.077 504.182 49
  291.086 10000.000 999
  291.231 537.634 52
  292.090 255.556 24
//