MassBank Record: PB003783



 Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003783
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9500000000-e06eca9e3e2ab56477d0 PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 27.000 121.217 11 28.000 333.026 32 29.000 64.464 5 30.000 220.590 21 31.000 336.025 32 34.000 76.671 6 35.000 61.037 5 37.000 75.600 6 42.000 10000.000 999 43.000 360.654 35 44.000 42.190 3 45.000 1470.884 146 46.000 234.082 22 48.000 140.492 13 49.000 119.076 10 50.000 32.125 2 53.000 308.612 29 54.000 372.219 36 55.000 156.340 14 56.000 1262.930 125 57.000 416.979 40 58.000 67.890 5 62.000 138.779 12 63.000 114.792 10 64.000 105.369 9 67.000 180.327 17 68.000 323.603 31 69.000 3133.874 312 70.000 338.380 32 71.000 495.792 48 72.000 210.952 20 73.000 29.769 1 74.000 23.772 1 75.000 71.103 6 76.000 279.057 26 77.000 63.393 5 80.000 21.416 1 81.000 419.121 40 82.000 219.305 20 83.000 3646.157 363 84.000 264.065 25 85.000 19.917 0 92.000 174.759 16 95.000 950.035 94 96.000 61.037 5 97.000 331.956 32 98.000 90.592 8 99.000 107.297 9 102.000 52.042 4 103.000 68.747 5 105.000 35.766 2 107.000 15.848 0 108.000 102.585 9 109.000 830.746 82 110.000 3016.726 300 111.000 1163.558 115 114.000 57.825 4 120.000 36.408 2 122.000 75.600 6 123.000 2718.181 270 124.000 83.953 7 125.000 79.883 6 126.000 11.137 0 128.000 21.845 1 130.000 120.575 11 135.000 70.246 6 136.000 17.562 0 137.000 11.779 0 138.000 3868.888 385 139.000 426.402 41 142.000 55.897 4 147.000 69.604 5 148.000 246.075 23 151.000 73.673 6 153.000 48.187 3 154.000 140.492 13 155.000 77.956 6 156.000 122.502 11 157.000 50.757 4 161.000 29.126 1 163.000 137.065 12 165.000 304.757 29 172.000 56.754 4 173.000 61.251 5 181.000 138.136 12 185.000 74.529 6 186.000 29.769 1 189.000 180.113 17 193.000 386.782 37 194.000 394.920 38 195.000 702.247 69 197.000 121.431 11 //