MassBank Record: PT204570

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(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol, (-)-3,3',4',5,7-Pentahydroxyflavan, EpCt_mi, (-)-Epicatechin; LC-ESI-QTOF; MS2
Mass Spectrum
Chemical Structure
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ACCESSION: PT204570
RECORD_TITLE: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol, (-)-3,3',4',5,7-Pentahydroxyflavan, EpCt_mi, (-)-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$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan CH$NAME: EpCt_mi CH$NAME: (-)-Epicatechin CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Epicatechin CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.271 CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 CH$LINK: CAS 490-46-0 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 289.07123
PK$SPLASH: splash10-052r-1970000000-350bbe8a759464adf81d PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 81.0353 77.17 56 83.015 100.0 72 93.0355 70.39 51 95.051 101.6 73 97.0299 175.7 127 109.0298 620.0 448 121.0298 149.8 108 122.0374 108.6 78 123.0455 558.5 403 125.0248 362.8 262 135.0451 71.75 52 137.0248 221.9 160 149.0249 118.2 85 151.0403 232.7 168 159.0451 97.3 70 161.0612 121.8 88 164.0119 81.78 59 165.0196 97.17 70 179.0356 148.1 107 187.041 130.9 94 188.0487 99.56 72 203.0721 347.7 251 205.052 262.8 190 221.0833 110.0 79 245.0828 504.9 364 289.0712 1384.0 999 //