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MassBank Record: WA000425

Clomethiazole; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA000425
RECORD_TITLE: Clomethiazole; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Clomethiazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8ClNS
CH$EXACT_MASS: 161.00660
CH$SMILES: ClCCc(s1)c(C)nc1
CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
CH$LINK: CAS 533-45-9
CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022842

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.680 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

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

PK$SPLASH: splash10-03di-1900000000-e9af2e039e21ac70edd1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80 118 118
  81 35 35
  85 149 149
  96 12 12
  97 16 16
  98 27 27
  99 90 90
  112 650 650
  113 999 999
  114 74 74
  115 31 31
  126 247 247
  127 12 12
//

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