ACCESSION: MSBNK-Waters-WA001227
RECORD_TITLE: Phenobarbital; LC-ESI-Q; MS; NEG; 60 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 60 V

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

PK$SPLASH: splash10-001i-0490100000-d9a88831f240c46c8de9
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  103 8 8
  106 8 8
  110 8 8
  114 20 20
  115 16 16
  122 43 43
  123 12 12
  124 24 24
  134 12 12
  136 12 12
  141 20 20
  144 94 94
  145 24 24
  146 8 8
  147 12 12
  155 16 16
  156 8 8
  158 8 8
  166 8 8
  172 20 20
  176 8 8
  185 8 8
  188 184 184
  189 16 16
  191 24 24
  209 8 8
  231 999 999
  232 168 168
  233 8 8
  238 8 8
  260 8 8
  263 8 8
  264 12 12
  268 8 8
  271 8 8
  289 12 12
  294 8 8
  296 12 12
  297 8 8
  300 16 16
  304 8 8
  307 8 8
  313 12 12
  316 20 20
  331 8 8
  333 8 8
  352 8 8
  355 8 8
  374 8 8
  376 8 8
  441 8 8
  482 8 8
  485 141 141
  501 27 27
  505 8 8
  520 8 8
  543 8 8
  547 12 12
  548 8 8
  552 8 8
  571 8 8
  578 8 8
  610 12 12
  612 8 8
  619 16 16
//