Procyanidin B1; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204590
RECORD_TITLE Procyanidin B1; 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 B1
CH$ NAME (-)-Epicatechin-(4-beta-8)-(+)-catechin
CH$ NAME cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
CH$ NAME (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-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 20315-25-7
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+/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 577.13462
PK$ NUM_PEAK 16
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
109.0306
172.1
125
123.0457
137.1
100
125.025
1252
914
137.0251
257.3
187
151.0413
169.2
123
161.0254
406.6
296
175.0413
124
90
203.0722
173.1
126
205.0522
145.5
106
245.0832
286.8
209
287.0585
179.8
131
289.0739
1164
850
407.0797
1027
749
425.0901
541.7
395
451.1057
236.5
172
577.1346
1368
999

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