ACCESSION: MSBNK-Waters-WA000949
RECORD_TITLE: Caffeine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Caffeine
CH$COMPOUND_CLASS: N/A
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: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.100 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-01w0-0900000000-085c020890f052474960
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  101 8 8
  103 16 16
  107 31 31
  108 165 165
  109 215 215
  110 999 999
  111 98 98
  113 8 8
  118 12 12
  121 27 27
  122 16 16
  123 932 932
  124 51 51
  126 16 16
  129 8 8
  131 12 12
  133 8 8
  134 16 16
  135 106 106
  136 27 27
  138 956 956
  139 59 59
  141 16 16
  149 8 8
  150 12 12
  151 59 59
  153 8 8
  154 16 16
  156 8 8
  161 12 12
  164 16 16
  168 8 8
  169 8 8
  179 39 39
  180 27 27
  181 8 8
  186 8 8
  195 35 35
  234 12 12
  423 31 31
  430 8 8
  628 8 8
//