MassBank Record: PR020001



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

ACCESSION: PR020001
RECORD_TITLE: (+)-Epicatechin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (2006.12.27, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: (+)-3 3' 4' 5 7-Pentahydroxyflavan CH$NAME: ent-Epicatechin CH$NAME: (+)-Epicatechin CH$NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol CH$COMPOUND_CLASS: N/A CH$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$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 CH$LINK: CAS 35323-91-2 CH$LINK: KEGG C09728 CH$LINK: NIKKAJI J21.709C CH$LINK: PUBCHEM SID:11916 CID:182232 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-ZFWWWQNUSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.12 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 291 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0006-0090000000-6810772a09e54d51ec9b PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 273.0963 6.996e1 22 289.0860 3.357e2 107 290.1184 4.280e1 14 291.0959 3.133e3 999 292.1126 5.076e2 162 293.0542 1.069e2 34 579.1688 1.160e2 37 580.1794 4.623e1 15 //