ACCESSION: MSBNK-IPB_Halle-PB002432
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-2900000000-cdc087827d67b78d4ac2
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.019 691.856 68
  57.033 3183.405 317
  65.039 177.120 16
  67.018 238.441 22
  69.033 1433.161 142
  77.037 126.875 11
  80.023 308.423 29
  81.031 928.482 91
  83.010 1486.241 147
  91.018 176.980 16
  93.031 1509.987 149
  95.047 1435.955 142
  96.019 155.050 14
  97.027 1943.009 193
  105.036 586.255 57
  107.051 266.518 25
  108.023 2999.022 298
  109.030 10000.000 999
  115.056 116.399 10
  117.034 898.869 88
  119.049 158.821 14
  120.020 201.145 19
  121.028 1515.575 150
  122.036 2902.640 289
  123.043 6615.449 660
  125.022 788.797 77
  129.034 80.081 7
  130.038 202.263 19
  131.048 364.576 35
  132.019 119.193 10
  133.028 408.856 39
  134.036 254.225 24
  135.044 1155.608 114
  137.024 1648.275 163
  138.032 149.462 13
  139.040 584.299 57
  143.049 153.234 14
  145.030 982.959 97
  146.038 492.387 48
  147.044 286.353 27
  148.017 223.216 21
  149.026 487.219 47
  150.031 684.034 67
  151.039 400.615 39
  157.066 189.272 17
  158.038 462.355 45
  159.045 1891.326 188
  160.053 302.696 29
  161.058 343.623 33
  162.032 238.441 22
  163.036 194.580 18
  164.011 364.576 35
  172.049 138.050 12
  173.057 870.652 86
  174.031 178.796 16
  175.057 457.745 44
  183.041 151.977 14
  185.057 118.271 10
  187.035 459.282 44
  188.043 166.923 15
  201.048 278.391 26
//