ACCESSION: MSBNK-Waters-WA000948
RECORD_TITLE: Caffeine; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00di-0910000000-ac8e48f264c5462704c9
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  101 43 43
  105 27 27
  106 43 43
  108 294 294
  109 153 153
  110 333 333
  111 27 27
  113 47 47
  116 24 24
  120 27 27
  121 16 16
  122 27 27
  123 999 999
  124 71 71
  125 39 39
  132 8 8
  133 51 51
  135 196 196
  136 16 16
  138 141 141
  144 20 20
  145 8 8
  148 16 16
  150 71 71
  151 59 59
  152 8 8
  153 20 20
  154 55 55
  157 8 8
  158 8 8
  160 12 12
  161 8 8
  162 8 8
  164 35 35
  165 24 24
  166 8 8
  167 16 16
  168 20 20
  171 12 12
  176 8 8
  179 35 35
  181 16 16
  184 12 12
  188 8 8
  190 8 8
  192 8 8
  194 12 12
  195 43 43
  202 12 12
  203 12 12
  205 31 31
  207 8 8
  208 8 8
  214 20 20
  217 12 12
  218 20 20
  220 20 20
  221 12 12
  222 20 20
  227 8 8
  228 16 16
  231 20 20
  234 20 20
  241 8 8
  246 8 8
  248 8 8
  249 12 12
  252 12 12
  253 20 20
  260 20 20
  265 8 8
  268 12 12
  270 20 20
  271 20 20
  281 20 20
  282 8 8
  283 27 27
  293 8 8
  299 8 8
  309 12 12
  311 8 8
  313 12 12
  316 12 12
  317 31 31
  319 8 8
  322 8 8
  341 16 16
  344 8 8
  346 20 20
  353 8 8
  368 8 8
  377 8 8
  389 12 12
  394 12 12
  401 8 8
  407 8 8
  423 20 20
  426 8 8
  470 8 8
  472 12 12
  479 8 8
  480 8 8
  490 8 8
  525 12 12
  558 8 8
  619 8 8
  636 8 8
//