MassBank Record: PB001339



 Epicatechin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001339
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dr-0900000000-8e04eb5b34378b7cb3b0 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 55.019 371.605 36 65.039 79.375 6 67.055 223.094 21 68.997 219.100 20 77.038 63.420 5 83.051 140.741 13 91.055 281.772 27 93.034 221.496 21 95.051 332.389 32 97.028 87.364 7 105.035 161.801 15 107.051 98.765 8 111.043 690.414 68 115.054 444.953 43 119.049 1621.641 161 121.029 153.014 14 123.043 10000.000 999 124.046 192.229 18 127.038 161.002 15 131.048 128.903 11 133.064 331.300 32 135.044 102.977 9 137.029 404.720 39 139.039 8358.751 834 140.042 157.807 14 143.049 763.980 75 147.043 3084.967 307 148.047 90.051 8 151.056 332.825 32 153.055 104.357 9 159.045 114.234 10 161.061 1699.346 168 163.043 222.004 21 165.057 334.568 32 177.057 195.352 18 179.073 304.285 29 189.059 346.187 33 207.069 153.014 14 //