ACCESSION: MSBNK-IPB_Halle-PB006281
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.10.15, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 4621
COMMENT: CONFIDENCE confident structure

CH$NAME: (-)-Epicatechin
CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: PUBCHEM CID:72276
CH$LINK: COMPTOX DTXSID4045133

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000l-0950000000-2f53f8d4942f8756529f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  119.048 30.030 2
  123.042 2732.733 272
  124.047 170.170 16
  127.037 40.040 3
  135.046 10.010 0
  137.058 30.030 2
  138.895 10.010 0
  138.931 10.010 0
  138.965 10.010 0
  139.037 10000.000 999
  139.157 10.010 0
  139.234 10.010 0
  140.041 520.520 51
  141.045 10.010 0
  143.051 10.010 0
  147.042 1241.241 123
  148.045 60.060 5
  151.037 330.330 32
  151.094 10.010 0
  152.042 30.030 2
  153.053 70.070 6
  161.059 110.110 10
  163.038 170.170 16
  164.036 10.010 0
  165.052 2882.883 287
  166.056 200.200 19
  167.032 10.010 0
  169.047 370.370 36
  170.056 10.010 0
  179.065 90.090 8
  181.047 190.190 18
  182.048 20.020 1
  189.051 70.070 6
  203.064 30.030 2
  205.082 90.090 8
  206.089 10.010 0
  207.062 1131.131 112
  208.067 100.100 9
  213.050 40.040 3
  227.063 20.020 1
  231.061 170.170 16
  232.066 10.010 0
  233.041 10.010 0
  244.067 10.010 0
  245.076 20.020 1
  249.072 830.831 82
  250.075 90.090 8
  255.062 80.080 7
  273.072 1051.051 104
  274.075 110.110 10
  289.065 10.010 0
  290.070 50.050 4
  291.082 6976.977 696
  291.247 10.010 0
  291.548 10.010 0
  292.086 790.791 78
  292.172 10.010 0
  292.217 10.010 0
  293.095 20.020 1
//