Procyanidin B2; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204580
RECORD_TITLE Procyanidin B2; 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 Procyanidin B2
CH$ NAME (-)-Epicatechin-(4-beta-8)-(-)-epicatechin
CH$ NAME 4,8'-Bi((+)-epicatechin))
CH$ NAME cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)
CH$ NAME (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol
CH$ COMPOUND_CLASS CLASS1 Tannin
CH$ COMPOUND_CLASS CLASS2 Proanthocyanidin
CH$ FORMULA C30H26O12
CH$ EXACT_MASS 578.53
CH$ LINK CAS 29106-49-8
CH$ SMILES C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
CH$ IUPAC InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/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 577.13462
PK$ NUM_PEAK 17
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
109.0301
142.9
128
123.0455
120.4
108
125.0248
1002
901
137.025
211.7
190
151.0403
148.7
133
161.0246
321.5
289
175.0401
119.5
107
203.0726
144.2
129
205.051
109.2
98
245.0771
200.2
180
255.0318
102.6
92
287.058
134.5
121
289.0732
937.6
843
407.0789
870.8
783
425.0889
524.6
472
451.1036
191.3
172
577.1346
1110
999

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