ACCESSION: MSBNK-IPB_Halle-PB006302
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-eeb1eab35fa4cdf4deb3
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  111.040 20.020 1
  115.053 50.050 4
  119.048 240.240 23
  120.052 10.010 0
  121.029 10.010 0
  123.043 3523.523 351
  124.046 220.220 21
  125.055 10.010 0
  127.038 50.050 4
  131.051 30.030 2
  133.025 10.010 0
  133.064 70.070 6
  135.045 80.080 7
  137.025 80.080 7
  137.054 100.100 9
  138.956 10.010 0
  139.038 10000.000 999
  139.235 10.010 0
  139.282 10.010 0
  140.042 570.571 56
  141.051 10.010 0
  143.048 450.450 44
  144.049 40.040 3
  145.068 30.030 2
  147.043 2812.813 280
  148.047 200.200 19
  149.059 40.040 3
  151.040 210.210 20
  151.073 50.050 4
  153.053 160.160 15
  157.063 10.010 0
  159.041 80.080 7
  161.058 1851.852 184
  162.060 110.110 10
  163.039 250.250 24
  164.044 10.010 0
  165.053 670.671 66
  165.110 10.010 0
  166.055 50.050 4
  169.048 100.100 9
  171.048 20.020 1
  171.079 10.010 0
  172.048 10.010 0
  177.053 310.310 30
  178.057 20.020 1
  179.069 940.941 93
  180.072 80.080 7
  181.054 70.070 6
  185.059 20.020 1
  187.072 20.020 1
  189.052 560.561 55
  190.057 40.040 3
  199.077 20.020 1
  203.069 80.080 7
  205.084 60.060 5
  206.087 10.010 0
  207.063 1791.792 178
  208.065 130.130 12
  213.052 60.060 5
  227.063 50.050 4
  230.053 10.010 0
  231.063 30.030 2
  244.941 10.010 0
  245.083 40.040 3
  249.071 30.030 2
  255.061 40.040 3
  258.050 10.010 0
  273.072 60.060 5
//