(+)-Catechin hydrate; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204550
RECORD_TITLE (+)-Catechin hydrate; MS2; Q-Tof; [M-H]-
DATE 2008.7.28
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME (+)-Catechin hydrate
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$ NAME (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavanol
CH$ COMPOUND_CLASS CLASS3 Catechin
CH$ FORMULA C15H14O6
CH$ EXACT_MASS 290.27
CH$ LINK CAS 154-23-4
CH$ SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$ IUPAC InChI=1/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
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 289.07123
PK$ NUM_PEAK 14
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
97.0303
186.4
121
109.0301
659.6
431
121.0298
153.7
100
123.0456
638.6
417
125.025
400.7
262
137.0252
256.9
168
151.0406
262.9
171
161.0617
141.9
92
179.0358
167
109
187.0411
146.2
95
203.0718
360.5
235
205.0515
296
193
245.0828
550
359
289.0712
1527
999

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe