MassBank Record: PB001340



 Epicatechin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001340
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-3900000000-2260fbbede6201a20fd2 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 53.042 157.635 14 55.019 1322.618 131 65.039 729.851 71 67.018 307.692 29 67.055 502.296 49 68.998 970.379 96 69.033 191.389 18 71.014 98.932 8 77.039 798.852 78 79.055 127.440 11 81.070 81.711 7 83.051 310.907 30 91.055 1419.059 140 93.035 512.400 50 95.051 412.514 40 97.030 164.983 15 103.056 159.931 14 105.036 719.518 70 107.050 137.773 12 111.044 1221.584 121 115.054 1748.565 173 119.049 2053.961 204 121.032 197.704 18 123.043 10000.000 999 124.047 230.999 22 127.039 88.025 7 131.048 275.890 26 133.062 244.891 23 137.026 325.258 31 139.039 2770.379 276 143.048 493.685 48 147.043 1375.430 136 161.062 374.627 36 163.042 137.773 12 //