MassBank Record: PB002432



 Catechin; 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: PB002432
RECORD_TITLE: Catechin; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ab9-2900000000-cdc087827d67b78d4ac2 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 55.019 691.856 68 57.033 3183.405 317 65.039 177.120 16 67.018 238.441 22 69.033 1433.161 142 77.037 126.875 11 80.023 308.423 29 81.031 928.482 91 83.010 1486.241 147 91.018 176.980 16 93.031 1509.987 149 95.047 1435.955 142 96.019 155.050 14 97.027 1943.009 193 105.036 586.255 57 107.051 266.518 25 108.023 2999.022 298 109.030 10000.000 999 115.056 116.399 10 117.034 898.869 88 119.049 158.821 14 120.020 201.145 19 121.028 1515.575 150 122.036 2902.640 289 123.043 6615.449 660 125.022 788.797 77 129.034 80.081 7 130.038 202.263 19 131.048 364.576 35 132.019 119.193 10 133.028 408.856 39 134.036 254.225 24 135.044 1155.608 114 137.024 1648.275 163 138.032 149.462 13 139.040 584.299 57 143.049 153.234 14 145.030 982.959 97 146.038 492.387 48 147.044 286.353 27 148.017 223.216 21 149.026 487.219 47 150.031 684.034 67 151.039 400.615 39 157.066 189.272 17 158.038 462.355 45 159.045 1891.326 188 160.053 302.696 29 161.058 343.623 33 162.032 238.441 22 163.036 194.580 18 164.011 364.576 35 172.049 138.050 12 173.057 870.652 86 174.031 178.796 16 175.057 457.745 44 183.041 151.977 14 185.057 118.271 10 187.035 459.282 44 188.043 166.923 15 201.048 278.391 26 //