ACCESSION: MSBNK-Kazusa-KZ000113
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05427_P000102

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Natural Product
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$LINK: CAS 58-08-2
CH$LINK: KEGG C07481
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1058.81 sec

MS$FOCUSED_ION: BASE_PEAK 109
MS$FOCUSED_ION: DERIVATIVE_TYPE 0 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0536-2900000000-8cdcd005b2e7622a02a3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  82 574 574
  83 66 66
  84 4 4
  91 1 1
  92 6 6
  93 20 20
  94 97 97
  95 29 29
  96 14 14
  97 32 32
  98 1 1
  106 3 3
  107 11 11
  108 77 77
  109 999 999
  110 142 142
  111 23 23
  112 1 1
  117 3 3
  120 6 6
  121 6 6
  122 27 27
  123 12 12
  124 14 14
  125 1 1
  129 1 1
  132 3 3
  133 2 2
  134 2 2
  135 9 9
  136 81 81
  137 115 115
  138 44 44
  139 4 4
  140 1 1
  147 1 1
  148 1 1
  149 11 11
  150 21 21
  151 6 6
  152 9 9
  161 1 1
  163 3 3
  164 7 7
  165 82 82
  166 16 16
  167 1 1
  179 2 2
  192 1 1
  193 188 188
  194 919 919
  195 94 94
  196 8 8
  197 1 1
//