ACCESSION: MSBNK-Waters-WA000540
RECORD_TITLE: Pentobarbital; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-0a6r-0950000000-e3964e9031412fcafec2
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  103 12 12
  109 20 20
  110 12 12
  111 47 47
  112 35 35
  114 16 16
  115 8 8
  117 27 27
  119 8 8
  123 8 8
  127 78 78
  128 74 74
  131 39 39
  132 8 8
  135 8 8
  138 59 59
  140 8 8
  141 8 8
  145 39 39
  147 12 12
  149 8 8
  151 12 12
  152 47 47
  153 12 12
  155 999 999
  156 78 78
  157 12 12
  170 8 8
  171 31 31
  174 8 8
  177 8 8
  179 8 8
  180 8 8
  182 239 239
  183 51 51
  184 12 12
  186 12 12
  189 8 8
  190 12 12
  192 8 8
  194 8 8
  196 8 8
  197 24 24
  200 12 12
  206 8 8
  209 47 47
  211 12 12
  214 12 12
  216 8 8
  218 12 12
  220 12 12
  221 12 12
  222 12 12
  225 866 866
  226 106 106
  237 20 20
  240 16 16
  242 20 20
  243 24 24
  245 8 8
  248 8 8
//