MassBank Record: JP003477



 CAFFEINE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP003477
RECORD_TITLE: CAFFEINE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: , MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: CAFFEINE CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.08038 CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-60 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4l-4900000000-3ff72dace6687d242f1f PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 41 1.45 15 42 9.48 95 52 0.51 5 54 1.21 12 55 50.9 509 56 3.24 32 57 0.34 3 58 0.28 3 61 1.37 14 67 19.07 191 68 3.25 33 69 1.38 14 70 2.67 27 71 0.19 2 72 0.76 8 80 0.32 3 81 3.47 35 82 27.09 271 83 2.72 27 84 0.18 2 87 1.6 16 94 2.26 23 95 0.49 5 96 0.64 6 97 1.76 18 98 0.22 2 107 0.3 3 108 2.83 28 109 71.27 713 110 10.47 105 111 1.1 11 113 0.13 1 121 0.14 1 122 0.51 5 123 0.56 6 124 0.71 7 125 0.76 8 126 0.17 2 135 0.5 5 136 5.3 53 137 10.69 107 138 2.37 24 139 0.34 3 149 0.5 5 150 0.4 4 151 0.15 2 153 0.21 2 154 1.71 17 155 0.1 1 156 0.15 2 164 0.4 4 165 5.28 53 166 1.15 12 192 2.72 27 193 11.44 114 194 99.99 999 195 16.7 167 196 1.53 15 //