ACCESSION: MSBNK-RIKEN-PR010011
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; BP:194
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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: CHEBI 27732
CH$LINK: CHEMPDB CFF
CH$LINK: KEGG C07481
CH$LINK: NIKKAJI J2.330B
CH$LINK: PUBCHEM 9684
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$CHROMATOGRAPHY: RETENTION_INDEX 1872.2
AC$CHROMATOGRAPHY: RETENTION_TIME 457.516 sec

MS$FOCUSED_ION: BASE_PEAK 194
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-05nf-6900000000-8670a644cee5d9de78d4
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  64 5 5
  65 18 18
  66 93 93
  67 733 733
  68 12 12
  69 15 15
  70 67 67
  71 3 3
  72 1 1
  75 1 1
  76 2 2
  77 10 10
  78 11 11
  79 41 41
  80 35 35
  81 120 120
  82 540 540
  83 53 53
  84 5 5
  91 1 1
  92 4 4
  93 12 12
  94 62 62
  95 18 18
  96 10 10
  97 35 35
  98 1 1
  106 2 2
  107 8 8
  108 57 57
  109 973 973
  110 113 113
  111 17 17
  112 1 1
  120 3 3
  121 4 4
  122 15 15
  123 7 7
  124 10 10
  125 1 1
  132 1 1
  133 1 1
  134 1 1
  135 6 6
  136 60 60
  137 82 82
  138 28 28
  139 3 3
  140 1 1
  148 1 1
  149 7 7
  150 11 11
  151 4 4
  152 6 6
  163 2 2
  164 5 5
  165 61 61
  166 13 13
  167 1 1
  179 2 2
  192 1 1
  193 172 172
  194 999 999
  195 101 101
  196 9 9
//