MassBank Record: BS003423



 Epicatechin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003423
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8761-1505.14 AC$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$CHROMATOGRAPHY: RETENTION_TIME 175.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-002r-0090060010-fa16cfeadd4bc0a05e53 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 287.0566 286 286 288.0599 29 29 289.0723 999 999 290.0756 121 121 575.1199 23 23 577.1359 261 261 578.1394 58 58 579.1517 520 520 580.1554 137 137 581.1573 23 23 867.2140 91 91 868.2178 40 40 869.2288 74 74 870.2328 33 33 1157.2916 21 21 //

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