ACCESSION: MSBNK-Waters-WA000542
RECORD_TITLE: Pentobarbital; LC-ESI-Q; MS; NEG; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Pentobarbital
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₃
CH$EXACT_MASS: 226.13174
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)N=C(O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 57-33-0
CH$LINK: INCHIKEY WEXRUCMBJFQVBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023435

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 14.920 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

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

PK$SPLASH: splash10-004i-0590000000-44c02f590c2be2972175
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  100 12 12
  104 12 12
  109 8 8
  111 31 31
  113 43 43
  116 8 8
  127 8 8
  129 16 16
  130 8 8
  133 8 8
  136 12 12
  139 8 8
  141 8 8
  147 12 12
  151 16 16
  152 12 12
  155 368 368
  156 8 8
  157 8 8
  159 20 20
  162 16 16
  171 51 51
  175 8 8
  180 8 8
  182 20 20
  183 27 27
  191 8 8
  201 12 12
  211 8 8
  215 8 8
  219 8 8
  220 8 8
  225 999 999
  226 121 121
  231 8 8
  237 8 8
  243 12 12
  244 12 12
  248 8 8
//