MassBank Record: MSBNK-RIKEN_ReSpect-PT204590
ACCESSION: MSBNK-RIKEN_ReSpect-PT204590
RECORD_TITLE: (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, Procyanidin B1, cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane), (-)-Epicatechin-(4-beta-8)-(+)-catechin; 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$NAME: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol
CH$NAME: Procyanidin B1
CH$NAME: cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: (-)-Epicatechin-(4-beta-8)-(+)-catechin
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
20315-25-7
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: splash10-004r-0960640000-4a8afc17f0a82219e1c6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
109.0306 172.1 126
123.0457 137.1 100
125.025 1252.0 914
137.0251 257.3 188
151.0413 169.2 124
161.0254 406.6 297
175.0413 124.0 91
203.0722 173.1 126
205.0522 145.5 106
245.0832 286.8 209
287.0585 179.8 131
289.0739 1164.0 850
407.0797 1027.0 750
425.0901 541.7 396
451.1057 236.5 173
577.1346 1368.0 999
//