ACCESSION: MSBNK-Waters-WA000424
RECORD_TITLE: Clomethiazole; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Clomethiazole
CH$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 90 V

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

PK$SPLASH: splash10-03dr-7900000000-1b7beeae9cb5bb11eda1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77 16 16
  78 20 20
  80 353 353
  81 24 24
  84 71 71
  85 595 595
  86 215 215
  87 35 35
  95 51 51
  96 16 16
  97 31 31
  98 43 43
  99 82 82
  106 24 24
  109 12 12
  112 999 999
  113 576 576
  114 47 47
  115 16 16
  119 20 20
  126 114 114
  128 12 12
  130 12 12
//