MassBank Record: PB003781



 Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB003781
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-2900000000-87822a5f5a6be99a2eaa PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 29.000 93.043 8 30.000 71.223 6 36.000 40.467 3 38.000 71.223 6 39.000 29.525 1 42.000 692.026 68 43.000 110.266 10 44.000 192.755 18 45.000 269.416 25 46.000 149.827 13 48.000 30.173 2 53.000 17.482 0 54.000 13.079 0 55.000 12.885 0 56.000 139.661 12 57.000 42.863 3 58.000 34.187 2 59.000 74.913 6 68.000 24.410 1 69.000 671.825 66 70.000 20.978 1 71.000 14.763 0 72.000 51.216 4 76.000 46.036 3 77.000 81.841 7 81.000 75.626 6 83.000 414.646 40 84.000 55.554 4 86.000 86.374 7 89.000 178.445 16 90.000 33.151 2 95.000 92.654 8 96.000 33.410 2 97.000 156.561 14 98.000 35.417 2 104.000 22.921 1 106.000 45.583 3 108.000 37.619 2 109.000 279.258 26 110.000 2012.043 200 111.000 307.812 29 112.000 22.532 1 113.000 141.798 13 114.000 34.252 2 117.000 61.316 5 121.000 46.878 3 122.000 10.165 0 123.000 177.345 16 125.000 45.906 3 127.000 34.381 2 135.000 14.957 0 136.000 96.474 8 138.000 10000.000 999 140.000 69.993 5 142.000 25.122 1 152.000 11.460 0 159.000 15.604 0 161.000 16.964 0 163.000 165.625 15 169.000 30.367 2 170.000 44.806 3 173.000 29.331 1 176.000 32.503 2 177.000 145.748 13 179.000 41.762 3 180.000 27.712 1 183.000 64.618 5 189.000 43.899 3 190.000 37.230 2 193.000 15.734 0 195.000 3427.822 341 196.000 19.619 0 //