ACCESSION: MSBNK-IPB_Halle-PB003781
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-2900000000-87822a5f5a6be99a2eaa
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  29.000 93.043 8
  30.000 71.223 6
  36.000 40.467 3
  38.000 71.223 6
  39.000 29.525 1
  42.000 692.026 68
  43.000 110.266 10
  44.000 192.755 18
  45.000 269.416 25
  46.000 149.827 13
  48.000 30.173 2
  53.000 17.482 0
  54.000 13.079 0
  55.000 12.885 0
  56.000 139.661 12
  57.000 42.863 3
  58.000 34.187 2
  59.000 74.913 6
  68.000 24.410 1
  69.000 671.825 66
  70.000 20.978 1
  71.000 14.763 0
  72.000 51.216 4
  76.000 46.036 3
  77.000 81.841 7
  81.000 75.626 6
  83.000 414.646 40
  84.000 55.554 4
  86.000 86.374 7
  89.000 178.445 16
  90.000 33.151 2
  95.000 92.654 8
  96.000 33.410 2
  97.000 156.561 14
  98.000 35.417 2
  104.000 22.921 1
  106.000 45.583 3
  108.000 37.619 2
  109.000 279.258 26
  110.000 2012.043 200
  111.000 307.812 29
  112.000 22.532 1
  113.000 141.798 13
  114.000 34.252 2
  117.000 61.316 5
  121.000 46.878 3
  122.000 10.165 0
  123.000 177.345 16
  125.000 45.906 3
  127.000 34.381 2
  135.000 14.957 0
  136.000 96.474 8
  138.000 10000.000 999
  140.000 69.993 5
  142.000 25.122 1
  152.000 11.460 0
  159.000 15.604 0
  161.000 16.964 0
  163.000 165.625 15
  169.000 30.367 2
  170.000 44.806 3
  173.000 29.331 1
  176.000 32.503 2
  177.000 145.748 13
  179.000 41.762 3
  180.000 27.712 1
  183.000 64.618 5
  189.000 43.899 3
  190.000 37.230 2
  193.000 15.734 0
  195.000 3427.822 341
  196.000 19.619 0
//