ACCESSION: MSBNK-IPB_Halle-PB002429
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-466d29d8274d012f2ea3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  109.031 98.034 8
  125.022 201.304 19
  137.024 143.032 13
  179.032 274.246 26
  203.067 195.803 18
  205.047 322.127 31
  245.083 1417.074 140
  289.066 10000.000 999
//