MassBank Record: PB001332



 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: PB001332
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-3900000000-c715b3c6b38903a4dcd3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 53.040 229.536 21 55.019 1226.240 121 65.039 811.840 80 67.055 469.440 45 68.997 953.600 94 71.013 120.000 11 77.039 887.040 87 79.055 99.424 8 81.034 71.680 6 83.051 342.720 33 91.055 1466.240 145 93.035 572.480 56 95.051 443.200 43 97.032 145.280 13 103.055 177.504 16 105.036 810.560 80 107.049 149.856 13 111.045 1368.320 135 115.054 1827.520 181 119.049 2188.480 217 121.031 210.656 20 123.043 10000.000 999 124.046 218.880 20 127.038 102.400 9 131.049 257.504 24 133.063 265.056 25 137.026 341.120 33 139.040 3103.040 309 143.049 538.880 52 147.044 1415.680 140 161.063 365.440 35 163.042 156.384 14 //