ACCESSION: MSBNK-IPB_Halle-PB001340
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-3900000000-2260fbbede6201a20fd2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.042 157.635 14
  55.019 1322.618 131
  65.039 729.851 71
  67.018 307.692 29
  67.055 502.296 49
  68.998 970.379 96
  69.033 191.389 18
  71.014 98.932 8
  77.039 798.852 78
  79.055 127.440 11
  81.070 81.711 7
  83.051 310.907 30
  91.055 1419.059 140
  93.035 512.400 50
  95.051 412.514 40
  97.030 164.983 15
  103.056 159.931 14
  105.036 719.518 70
  107.050 137.773 12
  111.044 1221.584 121
  115.054 1748.565 173
  119.049 2053.961 204
  121.032 197.704 18
  123.043 10000.000 999
  124.047 230.999 22
  127.039 88.025 7
  131.048 275.890 26
  133.062 244.891 23
  137.026 325.258 31
  139.039 2770.379 276
  143.048 493.685 48
  147.043 1375.430 136
  161.062 374.627 36
  163.042 137.773 12
//