MassBank Record: MSBNK-Waters-WA000425
ACCESSION: MSBNK-Waters-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
//
system version 2.2.6-SNAPSHOT