MassBank Record: PB002431



 Catechin; 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: PB002431
RECORD_TITLE: Catechin; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-05fr-1900000000-3424d3d2af180d7eabd3 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 55.019 103.148 9 57.034 1022.295 101 69.033 214.885 20 80.023 111.148 10 81.031 595.934 58 83.010 776.393 76 93.033 654.885 64 95.047 1288.524 127 97.028 2074.098 206 99.045 170.295 16 105.036 297.246 28 107.051 233.115 22 108.022 910.164 90 109.030 10000.000 999 111.045 151.016 14 113.061 93.574 8 117.034 291.803 28 119.049 113.115 10 120.020 108.852 9 121.028 1812.459 180 122.036 1464.262 145 123.043 8983.606 897 124.014 101.770 9 125.022 3440.000 343 131.048 178.820 16 133.028 264.459 25 135.044 965.246 95 137.024 2663.606 265 138.031 562.426 55 139.040 1271.476 126 143.049 157.180 14 145.029 874.098 86 146.038 631.016 62 147.045 301.180 29 149.024 1226.885 121 150.031 872.787 86 151.039 2386.229 237 157.066 276.066 26 158.038 180.525 17 159.045 1480.656 147 160.053 767.213 75 161.060 1338.361 132 162.032 471.803 46 163.040 520.787 51 164.012 1173.115 116 165.018 472.787 46 167.035 155.213 14 173.058 706.885 69 174.032 269.967 25 175.070 974.426 96 177.052 280.197 27 179.032 159.541 14 183.044 111.934 10 184.049 104.262 9 185.056 373.770 36 187.036 1087.213 107 188.043 834.754 82 199.068 206.557 19 201.050 506.885 49 202.057 423.148 41 203.064 1401.967 139 205.045 460.656 45 212.044 220.131 21 221.078 765.902 75 227.070 199.541 18 //