ACCESSION: MSBNK-IPB_Halle-PB001331
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0900000000-53e2826e052ad8d7e162
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.019 405.412 39
  65.039 86.824 7
  67.055 227.600 21
  68.997 250.353 24
  77.038 73.459 6
  83.051 167.224 15
  91.055 271.529 26
  93.035 268.000 25
  95.051 341.412 33
  97.030 102.047 9
  105.035 171.694 16
  107.049 111.929 10
  111.044 817.647 80
  115.054 499.765 48
  119.049 1838.118 182
  121.027 171.106 16
  123.042 10000.000 999
  124.046 197.953 18
  127.038 165.106 15
  131.047 155.459 14
  133.064 347.059 33
  135.044 120.871 11
  137.026 377.882 36
  139.039 9444.706 943
  140.043 197.341 18
  143.049 860.471 85
  147.044 3298.823 328
  148.047 90.753 8
  149.060 93.882 8
  151.057 342.353 33
  153.056 116.071 10
  159.047 128.871 11
  161.063 1900.706 189
  163.043 234.282 22
  165.059 384.941 37
  177.059 236.941 22
  179.074 307.765 29
  189.061 358.353 34
  207.071 160.000 15
//