MassBank Record: PB001331



 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: PB001331
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: 501
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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dr-0900000000-53e2826e052ad8d7e162 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 55.019 405.412 39 65.039 86.824 7 67.055 227.600 21 68.997 250.353 24 77.038 73.459 6 83.051 167.224 15 91.055 271.529 26 93.035 268.000 25 95.051 341.412 33 97.030 102.047 9 105.035 171.694 16 107.049 111.929 10 111.044 817.647 80 115.054 499.765 48 119.049 1838.118 182 121.027 171.106 16 123.042 10000.000 999 124.046 197.953 18 127.038 165.106 15 131.047 155.459 14 133.064 347.059 33 135.044 120.871 11 137.026 377.882 36 139.039 9444.706 943 140.043 197.341 18 143.049 860.471 85 147.044 3298.823 328 148.047 90.753 8 149.060 93.882 8 151.057 342.353 33 153.056 116.071 10 159.047 128.871 11 161.063 1900.706 189 163.043 234.282 22 165.059 384.941 37 177.059 236.941 22 179.074 307.765 29 189.061 358.353 34 207.071 160.000 15 //