ACCESSION: MSBNK-IPB_Halle-PB003783
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3001
COMMENT: CONFIDENCE confident structure

CH$NAME: Caffeine
CH$NAME: 1,3,7-trimethylpurine-2,6-dione
CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.08038
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
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$LINK: PUBCHEM CID:2519
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9500000000-e06eca9e3e2ab56477d0
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  27.000 121.217 11
  28.000 333.026 32
  29.000 64.464 5
  30.000 220.590 21
  31.000 336.025 32
  34.000 76.671 6
  35.000 61.037 5
  37.000 75.600 6
  42.000 10000.000 999
  43.000 360.654 35
  44.000 42.190 3
  45.000 1470.884 146
  46.000 234.082 22
  48.000 140.492 13
  49.000 119.076 10
  50.000 32.125 2
  53.000 308.612 29
  54.000 372.219 36
  55.000 156.340 14
  56.000 1262.930 125
  57.000 416.979 40
  58.000 67.890 5
  62.000 138.779 12
  63.000 114.792 10
  64.000 105.369 9
  67.000 180.327 17
  68.000 323.603 31
  69.000 3133.874 312
  70.000 338.380 32
  71.000 495.792 48
  72.000 210.952 20
  73.000 29.769 1
  74.000 23.772 1
  75.000 71.103 6
  76.000 279.057 26
  77.000 63.393 5
  80.000 21.416 1
  81.000 419.121 40
  82.000 219.305 20
  83.000 3646.157 363
  84.000 264.065 25
  85.000 19.917 0
  92.000 174.759 16
  95.000 950.035 94
  96.000 61.037 5
  97.000 331.956 32
  98.000 90.592 8
  99.000 107.297 9
  102.000 52.042 4
  103.000 68.747 5
  105.000 35.766 2
  107.000 15.848 0
  108.000 102.585 9
  109.000 830.746 82
  110.000 3016.726 300
  111.000 1163.558 115
  114.000 57.825 4
  120.000 36.408 2
  122.000 75.600 6
  123.000 2718.181 270
  124.000 83.953 7
  125.000 79.883 6
  126.000 11.137 0
  128.000 21.845 1
  130.000 120.575 11
  135.000 70.246 6
  136.000 17.562 0
  137.000 11.779 0
  138.000 3868.888 385
  139.000 426.402 41
  142.000 55.897 4
  147.000 69.604 5
  148.000 246.075 23
  151.000 73.673 6
  153.000 48.187 3
  154.000 140.492 13
  155.000 77.956 6
  156.000 122.502 11
  157.000 50.757 4
  161.000 29.126 1
  163.000 137.065 12
  165.000 304.757 29
  172.000 56.754 4
  173.000 61.251 5
  181.000 138.136 12
  185.000 74.529 6
  186.000 29.769 1
  189.000 180.113 17
  193.000 386.782 37
  194.000 394.920 38
  195.000 702.247 69
  197.000 121.431 11
//