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MassBank Record: WA000590

Thiopental; LC-ESI-Q; MS; NEG; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000590
RECORD_TITLE: Thiopental; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-0006-0490000000-63f9d940ad416b5a74fc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  100 24 24
  101 396 396
  102 12 12
  103 20 20
  117 16 16
  127 12 12
  137 59 59
  138 31 31
  155 16 16
  161 8 8
  181 47 47
  182 16 16
  184 8 8
  198 12 12
  213 8 8
  224 8 8
  225 55 55
  241 999 999
  242 110 110
  243 51 51
  257 78 78
//

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