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MassBank Record: PT204580

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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