ACCESSION: MSBNK-Waters-WA001228
RECORD_TITLE: Phenobarbital; LC-ESI-Q; MS; NEG; 15 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Phenobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: CAS 50-06-6
CH$LINK: INCHIKEY DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021122

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.600 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 15 V, 45 V

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

PK$SPLASH: splash10-001i-0593310000-fdc77c1b1775cd62d669
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  100 78 78
  107 129 129
  108 31 31
  115 35 35
  116 39 39
  117 31 31
  121 43 43
  126 35 35
  127 47 47
  134 24 24
  136 27 27
  137 43 43
  141 35 35
  142 43 43
  144 51 51
  152 16 16
  155 20 20
  156 35 35
  158 24 24
  162 24 24
  166 20 20
  169 24 24
  175 16 16
  179 20 20
  181 27 27
  183 24 24
  186 24 24
  187 86 86
  188 31 31
  189 55 55
  193 20 20
  199 20 20
  202 20 20
  203 31 31
  206 43 43
  209 20 20
  218 27 27
  220 16 16
  222 12 12
  224 27 27
  227 27 27
  229 16 16
  231 999 999
  232 110 110
  233 24 24
  235 16 16
  244 31 31
  253 16 16
  255 12 12
  258 27 27
  261 20 20
  272 16 16
  273 8 8
  277 12 12
  281 12 12
  285 47 47
  286 20 20
  289 39 39
  291 16 16
  294 39 39
  296 94 94
  301 12 12
  302 12 12
  305 12 12
  311 8 8
  313 8 8
  315 16 16
  316 172 172
  317 27 27
  319 20 20
  324 8 8
  326 12 12
  328 12 12
  329 16 16
  332 39 39
  335 8 8
  337 20 20
  339 16 16
  340 12 12
  343 12 12
  348 12 12
  349 8 8
  354 8 8
  356 8 8
  358 43 43
  359 12 12
  367 16 16
  368 12 12
  370 16 16
  371 39 39
  372 20 20
  374 12 12
  377 16 16
  379 8 8
  383 16 16
  385 12 12
  387 8 8
  392 8 8
  397 8 8
  399 8 8
  400 12 12
  402 20 20
  406 16 16
  409 12 12
  411 12 12
  413 8 8
  417 24 24
  418 12 12
  424 16 16
  427 31 31
  430 35 35
  438 8 8
  440 8 8
  447 12 12
  449 31 31
  450 8 8
  453 8 8
  455 31 31
  457 12 12
  459 8 8
  460 8 8
  462 8 8
  464 67 67
  467 27 27
  472 8 8
  474 12 12
  477 8 8
  479 12 12
  483 16 16
  485 90 90
  486 39 39
  487 24 24
  488 8 8
  490 8 8
  493 8 8
  501 24 24
  502 20 20
  505 16 16
  506 8 8
  510 12 12
  511 12 12
  519 8 8
  521 16 16
  523 8 8
  526 20 20
  538 8 8
  539 8 8
  541 16 16
  543 20 20
  544 16 16
  548 12 12
  550 8 8
  555 8 8
  558 8 8
  561 8 8
  565 12 12
  567 12 12
  572 8 8
  578 8 8
  582 12 12
  590 8 8
  591 20 20
  594 8 8
  596 20 20
  597 16 16
  598 8 8
  600 8 8
  611 8 8
  614 12 12
  617 8 8
  618 12 12
  620 8 8
  622 8 8
  623 12 12
  624 20 20
  626 8 8
  640 8 8
  641 8 8
  644 16 16
//