ACCESSION: MSBNK-IPB_Halle-PB001339
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0900000000-8e04eb5b34378b7cb3b0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.019 371.605 36
  65.039 79.375 6
  67.055 223.094 21
  68.997 219.100 20
  77.038 63.420 5
  83.051 140.741 13
  91.055 281.772 27
  93.034 221.496 21
  95.051 332.389 32
  97.028 87.364 7
  105.035 161.801 15
  107.051 98.765 8
  111.043 690.414 68
  115.054 444.953 43
  119.049 1621.641 161
  121.029 153.014 14
  123.043 10000.000 999
  124.046 192.229 18
  127.038 161.002 15
  131.048 128.903 11
  133.064 331.300 32
  135.044 102.977 9
  137.029 404.720 39
  139.039 8358.751 834
  140.042 157.807 14
  143.049 763.980 75
  147.043 3084.967 307
  148.047 90.051 8
  151.056 332.825 32
  153.055 104.357 9
  159.045 114.234 10
  161.061 1699.346 168
  163.043 222.004 21
  165.057 334.568 32
  177.057 195.352 18
  179.073 304.285 29
  189.059 346.187 33
  207.069 153.014 14
//