MassBank Record: PR100689

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(-)-Epicatechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR100689
RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (-)-Epicatechin CH$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan CH$NAME: EpCt_mi CH$COMPOUND_CLASS: Flavonoid CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 CH$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$LINK: CAS 490-46-0 CH$LINK: CHEMSPIDER 65230 CH$LINK: KAPPAVIEW KPC00503 CH$LINK: KEGG C09727 CH$LINK: KNAPSACK C00000956 CH$LINK: PUBCHEM CID:72276 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N CH$LINK: COMPTOX DTXSID4045133
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 289.07123 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-1970000000-350bbe8a759464adf81d PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 81.0353 77.17 56 83.0150 100 72 93.0355 70.39 51 95.0510 101.6 73 97.0299 175.7 127 109.0298 620 448 121.0298 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 148.1 107 187.0410 130.9 94 188.0487 99.56 72 203.0721 347.7 251 205.0520 262.8 190 221.0833 110 79 245.0828 504.9 364 289.0712 1384 999 //