ACCESSION: MSBNK-Waters-WA000588
RECORD_TITLE: Thiopental; LC-ESI-Q; MS; NEG; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Thiopental
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈N₂O₂S
CH$EXACT_MASS: 242.10890
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)NC(=S)N1
CH$IUPAC: InChI=1S/C11H18N2O2S/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$LINK: CAS 76-75-5
CH$LINK: INCHIKEY IUJDSEJGGMCXSG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023653

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 16.520 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 75 V, 90 V

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

PK$SPLASH: splash10-0006-0590000000-018aaa85c316f25035bb
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  100 106 106
  101 94 94
  110 8 8
  111 16 16
  113 8 8
  117 47 47
  119 12 12
  120 16 16
  124 12 12
  125 16 16
  127 16 16
  130 16 16
  135 35 35
  141 16 16
  145 39 39
  146 12 12
  147 12 12
  149 12 12
  155 133 133
  156 24 24
  158 8 8
  162 8 8
  163 27 27
  167 16 16
  170 16 16
  172 16 16
  173 90 90
  175 16 16
  179 8 8
  181 39 39
  185 20 20
  193 27 27
  198 24 24
  206 8 8
  211 12 12
  214 12 12
  215 8 8
  219 51 51
  220 12 12
  222 16 16
  223 16 16
  225 16 16
  226 12 12
  230 16 16
  231 16 16
  233 8 8
  239 8 8
  241 999 999
  242 86 86
  243 27 27
  246 8 8
  247 8 8
  251 8 8
  253 16 16
  257 27 27
  261 8 8
  263 8 8
  265 8 8
  273 8 8
  274 12 12
  276 8 8
  277 12 12
  280 12 12
//