MassBank Record: PB002430



 Catechin; 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: PB002430
RECORD_TITLE: Catechin; 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: 1821
COMMENT: CONFIDENCE: confident structure

CH$NAME: Catechin CH$NAME: (2R,3S)-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$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N CH$LINK: KEGG C06562 CH$LINK: PUBCHEM CID:9064
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0pds-0970000000-2631ce85b21e59412694 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 81.031 157.008 14 83.011 162.959 15 95.049 421.413 41 97.029 1048.943 103 108.022 116.685 10 109.031 7280.311 727 121.028 784.205 77 122.036 170.022 16 123.043 3076.752 306 125.022 6601.780 659 135.044 537.152 52 137.024 3502.781 349 138.031 234.149 22 139.040 1114.572 110 145.030 208.009 19 146.037 212.848 20 147.045 133.482 12 149.024 1686.874 167 150.031 182.592 17 151.039 3708.565 369 159.047 554.894 54 160.053 395.439 38 161.061 2023.359 201 162.033 652.948 64 163.041 334.427 32 164.012 1035.039 102 165.019 2123.470 211 166.026 348.554 33 167.034 1117.909 110 173.060 203.003 19 174.034 217.631 20 175.042 1137.931 112 177.052 184.816 17 179.031 3635.706 362 180.040 166.685 15 185.059 270.690 26 186.065 175.584 16 187.036 1990.545 198 188.044 1606.785 159 199.070 291.602 28 201.066 400.834 39 202.057 1242.492 123 203.065 7864.293 785 205.044 6635.150 662 212.044 242.770 23 217.080 734.149 72 221.081 2750.278 274 227.071 1523.915 151 229.050 150.167 14 230.058 469.522 45 231.031 469.021 45 245.083 10000.000 999 247.062 833.704 82 271.063 476.474 46 289.071 7819.800 780 //