ACCESSION: MSBNK-IPB_Halle-PB001330
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0900000000-37f1c08aaabb0a3657a3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  95.050 129.185 11
  119.049 271.650 26
  123.043 5705.191 569
  127.038 125.343 11
  139.038 10000.000 999
  140.042 181.210 17
  147.044 2300.516 229
  151.040 324.114 31
  153.055 91.757 8
  161.063 596.312 58
  163.043 315.004 30
  165.058 1789.046 177
  169.053 256.613 24
  179.075 452.969 44
  181.055 174.844 16
  189.061 193.173 18
  207.070 1838.437 182
  249.080 178.356 16
//