ACCESSION: MSBNK-Waters-WA000539
RECORD_TITLE: Pentobarbital; LC-ESI-Q; MS; NEG; 60 V, 90 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 60 V, 90 V

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

PK$SPLASH: splash10-0a6r-0930000000-320a07044d31ec97a5a2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  100 31 31
  101 63 63
  102 20 20
  105 12 12
  107 35 35
  108 20 20
  110 35 35
  111 8 8
  113 35 35
  114 12 12
  116 8 8
  117 43 43
  119 43 43
  122 12 12
  124 16 16
  126 20 20
  128 114 114
  129 43 43
  131 24 24
  133 16 16
  135 24 24
  136 39 39
  138 102 102
  140 74 74
  142 82 82
  148 27 27
  151 39 39
  152 8 8
  153 27 27
  155 999 999
  156 35 35
  161 114 114
  163 106 106
  165 59 59
  167 27 27
  170 35 35
  171 137 137
  172 8 8
  173 125 125
  175 43 43
  177 12 12
  182 102 102
  184 20 20
  185 20 20
  187 20 20
  188 27 27
  190 12 12
  193 16 16
  194 8 8
  202 35 35
  205 39 39
  208 12 12
  211 39 39
  213 20 20
  215 16 16
  219 39 39
  222 39 39
  223 20 20
  225 595 595
  227 114 114
  228 43 43
  230 12 12
  232 12 12
  235 20 20
  236 12 12
  241 27 27
  243 8 8
  245 12 12
  248 35 35
//