MassBank Record: PB001338



 Epicatechin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001338
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 521
COMMENT: CONFIDENCE: confident structure

CH$NAME: Epicatechin CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol CH$COMPOUND_CLASS: Natural Product; Flavanol CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N CH$LINK: KEGG C09727 CH$LINK: PUBCHEM CID:72276
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0079-0900000000-e919c87b2826d70f24b0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 95.052 120.487 11 119.049 254.522 24 123.043 5721.032 571 139.039 10000.000 999 140.042 179.913 16 147.043 2208.863 219 151.039 314.566 30 161.062 528.514 51 163.042 286.233 27 165.057 1715.946 170 169.052 242.535 23 179.073 426.807 41 181.055 165.637 15 189.058 174.827 16 207.068 1669.815 165 249.079 173.375 16 //