MassBank Record: RP017802



 Catechin(+); LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017802
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 178

CH$NAME: Catechin(+) CH$NAME: (+)-catechin CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.0790 CH$SMILES: Oc1ccc(cc1O)[C@H]3Oc2cc(O)cc(O)c2C[C@@H]3O CH$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$LINK: CAS 154-23-4 CH$LINK: CHEBI 15600 CH$LINK: KEGG C06562 CH$LINK: LIPIDMAPS LMPK12020001 CH$LINK: PUBCHEM CID:9064 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N CH$LINK: CHEMSPIDER 8711
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.548 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.0866 MS$FOCUSED_ION: PRECURSOR_M/Z 291.0863 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-052r-0930000000-0b050ecee190a590fdfd PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 65.0231 62 8 68.0348 68 9 69.034 54 7 78.0185 36 5 81.033 144 20 82.0415 42 6 83.0123 38 5 89.011 44 6 91.0994 50 7 93.0329 120 17 95.0482 166 23 105.0336 82 11 105.042 70 10 105.0656 46 6 111.0404 66 9 114.0264 56 8 117.0079 104 14 119.049 226 32 121.076 50 7 122.0354 46 6 123.0438 3390 485 123.9802 66 9 124.011 80 11 136.0595 74 10 137.0592 50 7 139.0382 6980 999 140.0421 728 104 141.0435 46 6 141.9854 44 6 145.0519 82 11 147.0431 2982 426 149.0611 66 9 151.0386 432 61 153.0531 86 12 156.0446 138 19 157.9855 94 13 161.0588 726 103 162.0627 66 9 163.0387 764 109 164.0433 60 8 164.0593 56 8 165.0537 3434 491 166.058 324 46 169.0481 274 39 170.0562 78 11 175.0849 64 9 176.0696 42 6 177.0041 36 5 177.0534 148 21 178.0142 68 9 179.0701 636 91 180.0743 66 9 181.0488 222 31 182.0528 52 7 186.9736 54 7 187.04 84 12 189.0553 254 36 190.0638 76 10 190.0834 36 5 194.0453 40 5 197.0579 82 11 198.0995 68 9 200.0448 130 18 203.0689 170 24 205.0495 234 33 205.0872 146 20 206.0939 92 13 207.0652 4906 702 208.0686 466 66 209.0687 46 6 213.0548 50 7 227.0676 82 11 231.063 264 37 232.0673 122 17 241.0828 96 13 243.0654 96 13 249.0749 426 60 250.0793 218 31 255.0638 84 12 255.0842 42 6 271.062 60 8 273.0405 90 12 273.0758 494 70 274.0791 150 21 291.0862 1050 150 //