ACCESSION: MSBNK-IPB_Halle-PB006301
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0910000000-f4f5b80f5b0732e8faf4
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  119.048 80.080 7
  121.028 10.010 0
  123.043 2712.713 270
  124.046 200.200 19
  127.039 50.050 4
  135.043 50.050 4
  137.020 20.020 1
  137.059 40.040 3
  138.954 10.010 0
  139.037 10000.000 999
  139.203 10.010 0
  140.042 530.530 52
  141.044 10.010 0
  143.049 90.090 8
  147.043 2062.062 205
  148.046 170.170 16
  151.037 260.260 25
  152.046 20.020 1
  153.052 90.090 8
  159.042 20.020 1
  161.058 630.631 62
  162.061 50.050 4
  163.037 200.200 19
  164.040 20.020 1
  165.052 1281.281 127
  166.055 90.090 8
  167.029 20.020 1
  169.047 260.260 25
  177.054 90.090 8
  178.062 10.010 0
  179.068 570.571 56
  180.072 30.030 2
  181.047 200.200 19
  185.057 10.010 0
  187.068 10.010 0
  189.052 270.270 26
  190.053 20.020 1
  203.066 50.050 4
  205.083 100.100 9
  206.088 10.010 0
  207.062 2552.552 254
  208.066 240.240 23
  213.052 60.060 5
  227.066 30.030 2
  231.064 180.180 17
  245.073 30.030 2
  249.071 330.330 32
  250.077 40.040 3
  255.062 80.080 7
  273.073 300.300 29
  274.072 20.020 1
  291.082 350.350 34
  292.087 30.030 2
//