ACCESSION: MSBNK-IPB_Halle-PB001332
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: 501
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-3900000000-c715b3c6b38903a4dcd3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.040 229.536 21
  55.019 1226.240 121
  65.039 811.840 80
  67.055 469.440 45
  68.997 953.600 94
  71.013 120.000 11
  77.039 887.040 87
  79.055 99.424 8
  81.034 71.680 6
  83.051 342.720 33
  91.055 1466.240 145
  93.035 572.480 56
  95.051 443.200 43
  97.032 145.280 13
  103.055 177.504 16
  105.036 810.560 80
  107.049 149.856 13
  111.045 1368.320 135
  115.054 1827.520 181
  119.049 2188.480 217
  121.031 210.656 20
  123.043 10000.000 999
  124.046 218.880 20
  127.038 102.400 9
  131.049 257.504 24
  133.063 265.056 25
  137.026 341.120 33
  139.040 3103.040 309
  143.049 538.880 52
  147.044 1415.680 140
  161.063 365.440 35
  163.042 156.384 14
//