ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003477
RECORD_TITLE: CAFFEINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

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
//