ACCESSION: MSBNK-RIKEN-PR100262
RECORD_TITLE: (+)-Catechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (+)-Catechin
CH$NAME: Ct
CH$NAME: Cyanidanol
CH$NAME: Cianidanol
CH$NAME: Catechuic Acid
CH$NAME: Catechinic acid
CH$NAME: catechol
CH$NAME: trans-3,3',4',5,7-Pentahydroxyflavane
CH$NAME: 3,3',4',5,7-Flavanpentol
CH$NAME: (2R,3S)-(+)-Catechin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.07904
CH$SMILES: Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1
CH$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$LINK: CAS 154-23-4
CH$LINK: CHEMSPIDER 8711
CH$LINK: KEGG C06562
CH$LINK: KNAPSACK C00000947
CH$LINK: PUBCHEM CID:9064
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N
CH$LINK: COMPTOX DTXSID3022322

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 291.08683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0900000000-dd93ef481c2fea84d4a2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  123.0449 579.2 737
  139.0398 785.1 999
  147.0453 166.6 212
  161.0606 76.71 98
  165.0559 115 146
  291.0868 124.4 158
//