ACCESSION: MSBNK-JEOL_Ltd-JEL00040
RECORD_TITLE: Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: PUBCHEM CID:2519

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 195.08765

PK$SPLASH: splash10-016u-9100000000-5fcc8177fdf24832d2bf
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  12.0530 3342783 84
  13.0624 3270330 83
  14.0669 8605581 217
  15.0757 38423292 971
  16.0759 280395 7
  24.0726 1037253 26
  25.0731 1044684 26
  26.0809 3562972 90
  27.0854 10529947 266
  28.0875 39539344 999
  29.0858 3832989 97
  30.0994 1331143 34
  31.0893 435991 11
  36.0820 290061 7
  37.0746 508762 13
  38.0740 6128311 155
  39.0752 6251627 158
  40.0829 10718378 271
  41.0850 7902367 200
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  43.0741 736927 19
  44.1026 439999 11
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  166.0468 886388 22
  179.0187 483803 12
  180.0047 4699379 119
//