MassBank Record: PB003782



 Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003782
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3001
COMMENT: CONFIDENCE: confident structure

CH$NAME: Caffeine CH$NAME: 1,3,7-trimethylpurine-2,6-dione CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.08038 CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:2519
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-5900000000-6f909aa0d652aca47648 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 27.000 64.627 5 28.000 57.577 4 30.000 121.469 11 32.000 45.386 3 36.000 40.686 3 37.000 140.270 13 40.000 39.951 2 41.000 16.304 0 42.000 3731.328 372 43.000 30.110 2 44.000 29.229 1 45.000 429.623 41 46.000 70.796 6 48.000 60.808 5 52.000 43.036 3 53.000 37.454 2 54.000 238.826 22 55.000 36.573 2 56.000 235.301 22 57.000 143.942 13 58.000 45.533 3 59.000 27.173 1 62.000 18.360 0 66.000 54.639 4 67.000 135.129 12 68.000 83.721 7 69.000 2044.857 203 70.000 347.517 33 72.000 231.188 22 73.000 442.107 43 74.000 19.388 0 81.000 174.199 16 82.000 29.963 1 83.000 2963.735 295 84.000 234.420 22 88.000 17.919 0 89.000 133.954 12 92.000 38.189 2 93.000 170.968 16 95.000 96.940 8 97.000 277.602 26 98.000 143.942 13 104.000 29.670 1 108.000 124.994 11 109.000 977.483 96 110.000 3634.681 362 111.000 209.891 19 112.000 102.228 9 113.000 237.064 22 114.000 31.873 2 115.000 28.348 1 118.000 40.539 3 119.000 90.037 8 120.000 103.550 9 121.000 107.810 9 122.000 357.064 34 123.000 882.012 87 124.000 206.219 19 126.000 85.631 7 127.000 17.626 0 128.000 29.082 1 131.000 120.882 11 132.000 23.794 1 135.000 268.055 25 136.000 169.352 15 137.000 37.601 2 138.000 10000.000 999 140.000 46.267 3 142.000 151.727 14 150.000 22.032 1 154.000 45.826 3 155.000 167.443 15 158.000 47.736 3 160.000 34.370 2 163.000 384.384 37 166.000 27.173 1 168.000 160.539 15 169.000 46.120 3 174.000 52.583 4 177.000 30.551 2 180.000 113.685 10 181.000 133.367 12 186.000 59.780 4 190.000 30.845 2 194.000 33.048 2 195.000 1054.448 104 196.000 121.469 11 197.000 103.697 9 199.000 39.951 2 //