ACCESSION: MSBNK-IPB_Halle-PB003782
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-5900000000-6f909aa0d652aca47648
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  27.000 64.627 5
  28.000 57.577 4
  30.000 121.469 11
  32.000 45.386 3
  36.000 40.686 3
  37.000 140.270 13
  40.000 39.951 2
  41.000 16.304 0
  42.000 3731.328 372
  43.000 30.110 2
  44.000 29.229 1
  45.000 429.623 41
  46.000 70.796 6
  48.000 60.808 5
  52.000 43.036 3
  53.000 37.454 2
  54.000 238.826 22
  55.000 36.573 2
  56.000 235.301 22
  57.000 143.942 13
  58.000 45.533 3
  59.000 27.173 1
  62.000 18.360 0
  66.000 54.639 4
  67.000 135.129 12
  68.000 83.721 7
  69.000 2044.857 203
  70.000 347.517 33
  72.000 231.188 22
  73.000 442.107 43
  74.000 19.388 0
  81.000 174.199 16
  82.000 29.963 1
  83.000 2963.735 295
  84.000 234.420 22
  88.000 17.919 0
  89.000 133.954 12
  92.000 38.189 2
  93.000 170.968 16
  95.000 96.940 8
  97.000 277.602 26
  98.000 143.942 13
  104.000 29.670 1
  108.000 124.994 11
  109.000 977.483 96
  110.000 3634.681 362
  111.000 209.891 19
  112.000 102.228 9
  113.000 237.064 22
  114.000 31.873 2
  115.000 28.348 1
  118.000 40.539 3
  119.000 90.037 8
  120.000 103.550 9
  121.000 107.810 9
  122.000 357.064 34
  123.000 882.012 87
  124.000 206.219 19
  126.000 85.631 7
  127.000 17.626 0
  128.000 29.082 1
  131.000 120.882 11
  132.000 23.794 1
  135.000 268.055 25
  136.000 169.352 15
  137.000 37.601 2
  138.000 10000.000 999
  140.000 46.267 3
  142.000 151.727 14
  150.000 22.032 1
  154.000 45.826 3
  155.000 167.443 15
  158.000 47.736 3
  160.000 34.370 2
  163.000 384.384 37
  166.000 27.173 1
  168.000 160.539 15
  169.000 46.120 3
  174.000 52.583 4
  177.000 30.551 2
  180.000 113.685 10
  181.000 133.367 12
  186.000 59.780 4
  190.000 30.845 2
  194.000 33.048 2
  195.000 1054.448 104
  196.000 121.469 11
  197.000 103.697 9
  199.000 39.951 2
//