(-)-Epicatechin; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204570
RECORD_TITLE (-)-Epicatechin; 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 (-)-Epicatechin
CH$ NAME (-)-3,3',4',5,7-Pentahydroxyflavan
CH$ NAME EpCt_mi
CH$ NAME (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavanol
CH$ COMPOUND_CLASS CLASS3 Epicatechin
CH$ FORMULA C15H14O6
CH$ EXACT_MASS 290.27
CH$ LINK CAS 490-46-0
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-/m1/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 26
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
81.0353
77.17
55
83.015
100
72
93.0355
70.39
50
95.051
101.6
73
97.0299
175.7
126
109.0298
620
447
121.0298
149.8
108
122.0374
108.6
78
123.0455
558.5
403
125.0248
362.8
261
135.0451
71.75
51
137.0248
221.9
160
149.0249
118.2
85
151.0403
232.7
167
159.0451
97.3
70
161.0612
121.8
87
164.0119
81.78
59
165.0196
97.17
70
179.0356
148.1
106
187.041
130.9
94
188.0487
99.56
71
203.0721
347.7
250
205.052
262.8
189
221.0833
110
79
245.0828
504.9
364
289.0712
1384
999

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