ACCESSION: MSBNK-Kazusa-KZ000017
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_01444_P000138

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 2379.4
AC$CHROMATOGRAPHY: RETENTION_TIME 1063.86 sec

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

PK$SPLASH: splash10-0536-3900000000-a9e112713ffae6dabdaa
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  82 763 763
  83 82 82
  84 5 5
  91 1 1
  92 5 5
  93 17 17
  94 83 83
  95 26 26
  96 13 13
  97 29 29
  98 1 1
  106 3 3
  107 12 12
  108 77 77
  109 999 999
  110 130 130
  111 21 21
  112 1 1
  120 5 5
  121 4 4
  122 21 21
  123 9 9
  124 11 11
  125 1 1
  132 1 1
  133 1 1
  134 2 2
  135 7 7
  136 63 63
  137 85 85
  138 32 32
  139 3 3
  140 1 1
  147 1 1
  148 1 1
  149 8 8
  150 14 14
  151 4 4
  152 7 7
  163 2 2
  164 5 5
  165 61 61
  166 13 13
  167 1 1
  179 2 2
  192 1 1
  193 190 190
  194 895 895
  195 89 89
  196 7 7
//