ACCESSION: MSBNK-IPB_Halle-PB002431
RECORD_TITLE: Catechin; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05fr-1900000000-3424d3d2af180d7eabd3
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55.019 103.148 9
  57.034 1022.295 101
  69.033 214.885 20
  80.023 111.148 10
  81.031 595.934 58
  83.010 776.393 76
  93.033 654.885 64
  95.047 1288.524 127
  97.028 2074.098 206
  99.045 170.295 16
  105.036 297.246 28
  107.051 233.115 22
  108.022 910.164 90
  109.030 10000.000 999
  111.045 151.016 14
  113.061 93.574 8
  117.034 291.803 28
  119.049 113.115 10
  120.020 108.852 9
  121.028 1812.459 180
  122.036 1464.262 145
  123.043 8983.606 897
  124.014 101.770 9
  125.022 3440.000 343
  131.048 178.820 16
  133.028 264.459 25
  135.044 965.246 95
  137.024 2663.606 265
  138.031 562.426 55
  139.040 1271.476 126
  143.049 157.180 14
  145.029 874.098 86
  146.038 631.016 62
  147.045 301.180 29
  149.024 1226.885 121
  150.031 872.787 86
  151.039 2386.229 237
  157.066 276.066 26
  158.038 180.525 17
  159.045 1480.656 147
  160.053 767.213 75
  161.060 1338.361 132
  162.032 471.803 46
  163.040 520.787 51
  164.012 1173.115 116
  165.018 472.787 46
  167.035 155.213 14
  173.058 706.885 69
  174.032 269.967 25
  175.070 974.426 96
  177.052 280.197 27
  179.032 159.541 14
  183.044 111.934 10
  184.049 104.262 9
  185.056 373.770 36
  187.036 1087.213 107
  188.043 834.754 82
  199.068 206.557 19
  201.050 506.885 49
  202.057 423.148 41
  203.064 1401.967 139
  205.045 460.656 45
  212.044 220.131 21
  221.078 765.902 75
  227.070 199.541 18
//