MassBank Record: MSBNK-RIKEN_ReSpect-PT204580
ACCESSION: MSBNK-RIKEN_ReSpect-PT204580
RECORD_TITLE: 4,8'-Bi((+)-epicatechin)), (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, cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane), Procyanidin B2, (-)-Epicatechin-(4-beta-8)-(-)-epicatechin; 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$NAME: 4,8'-Bi((+)-epicatechin))
CH$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$NAME: cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: Procyanidin B2
CH$NAME: (-)-Epicatechin-(4-beta-8)-(-)-epicatechin
CH$COMPOUND_CLASS: CLASS1 Tannin CLASS2 Proanthocyanidin
CH$FORMULA: C30H26O12
CH$EXACT_MASS: 578.526
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=1S/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
CH$LINK: CAS
29106-49-8
CH$LINK: INCHIKEY
XFZJEEAOWLFHDH-UHFFFAOYSA-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 577.13462
PK$SPLASH: splash10-004i-0970640000-534c1d685846bd293495
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
109.0301 142.9 129
123.0455 120.4 108
125.0248 1002.0 902
137.025 211.7 191
151.0403 148.7 134
161.0246 321.5 289
175.0401 119.5 108
203.0726 144.2 130
205.051 109.2 98
245.0771 200.2 180
255.0318 102.6 92
287.058 134.5 121
289.0732 937.6 844
407.0789 870.8 784
425.0889 524.6 472
451.1036 191.3 172
577.1346 1110.0 999
//