MassBank Record: BS003424



 Epicatechin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003424
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.01.11)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Epicatechin CH$NAME: (-) Epicatechin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.0790 CH$SMILES: C1(C(C(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])[H])(O[H])[H])([H])[H] CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N CH$LINK: CAS 2545-08-6 CH$LINK: COMPTOX DTXSID4045133
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8756-1505.16 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 175.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0722 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-05bk-0950000000-741428eb8454f83974a0 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 109.0295 868 868 121.0293 155 155 123.0462 395 395 125.0249 786 786 137.0247 487 487 149.0256 345 345 151.0419 403 403 165.0244 156 156 167.0349 187 187 179.0367 165 165 188.0493 176 176 203.0683 227 227 221.0848 312 312 227.0683 347 347 230.0553 157 157 245.0800 999 999 289.0722 615 615 //

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