MassBank Record: MSBNK-Waters-WA000424
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
//