ACCESSION: MSBNK-Waters-WA000426
RECORD_TITLE: Clomethiazole; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-03di-1900000000-44c015e41d4679e4a3bd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  80 24 24
  81 16 16
  83 118 118
  84 20 20
  85 27 27
  93 12 12
  95 12 12
  98 12 12
  99 71 71
  112 94 94
  113 999 999
  114 63 63
  115 27 27
  126 423 423
  127 39 39
  155 20 20
  162 118 118
  164 35 35
//