MassBank Record: WA000426



 Clomethiazole; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 533-45-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.680 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //