ACCESSION: MSBNK-IPB_Halle-PB002430
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:25 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: 1821
COMMENT: CONFIDENCE confident structure

CH$NAME: Catechin
CH$NAME: (2R,3S)-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$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N
CH$LINK: KEGG C06562
CH$LINK: PUBCHEM CID:9064
CH$LINK: COMPTOX DTXSID3022322

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0pds-0970000000-2631ce85b21e59412694
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  81.031 157.008 14
  83.011 162.959 15
  95.049 421.413 41
  97.029 1048.943 103
  108.022 116.685 10
  109.031 7280.311 727
  121.028 784.205 77
  122.036 170.022 16
  123.043 3076.752 306
  125.022 6601.780 659
  135.044 537.152 52
  137.024 3502.781 349
  138.031 234.149 22
  139.040 1114.572 110
  145.030 208.009 19
  146.037 212.848 20
  147.045 133.482 12
  149.024 1686.874 167
  150.031 182.592 17
  151.039 3708.565 369
  159.047 554.894 54
  160.053 395.439 38
  161.061 2023.359 201
  162.033 652.948 64
  163.041 334.427 32
  164.012 1035.039 102
  165.019 2123.470 211
  166.026 348.554 33
  167.034 1117.909 110
  173.060 203.003 19
  174.034 217.631 20
  175.042 1137.931 112
  177.052 184.816 17
  179.031 3635.706 362
  180.040 166.685 15
  185.059 270.690 26
  186.065 175.584 16
  187.036 1990.545 198
  188.044 1606.785 159
  199.070 291.602 28
  201.066 400.834 39
  202.057 1242.492 123
  203.065 7864.293 785
  205.044 6635.150 662
  212.044 242.770 23
  217.080 734.149 72
  221.081 2750.278 274
  227.071 1523.915 151
  229.050 150.167 14
  230.058 469.522 45
  231.031 469.021 45
  245.083 10000.000 999
  247.062 833.704 82
  271.063 476.474 46
  289.071 7819.800 780
//