ACCESSION: MSBNK-RIKEN_ReSpect-PT204550
RECORD_TITLE: Cianidanol; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cianidanol
CH$NAME: trans-3,3',4',5,7-Pentahydroxyflavane
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
CH$NAME: (+)-Catechin hydrate
CH$NAME: Cyanidanol
CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$NAME: Catechinic acid
CH$NAME: catechol
CH$NAME: 3,3',4',5,7-Flavanpentol
CH$NAME: (2R,3S)-(+)-Catechin
CH$NAME: Ct
CH$NAME: Catechuic Acid
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Catechin
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$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: CAS 154-23-4
CH$LINK: KEGG C06562
CH$LINK: PUBCHEM CID:9064
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 289.07123

PK$SPLASH: splash10-052r-0980000000-97f9a54412368150d277
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  97.0303 186.4 122
  109.0301 659.6 432
  121.0298 153.7 101
  123.0456 638.6 418
  125.025 400.7 262
  137.0252 256.9 168
  151.0406 262.9 172
  161.0617 141.9 93
  179.0358 167.0 109
  187.0411 146.2 96
  203.0718 360.5 236
  205.0515 296.0 194
  245.0828 550.0 360
  289.0712 1527.0 999
//