ACCESSION: MSBNK-BAFG-CSL23111017117
RECORD_TITLE: Chlormethiazole; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Chlormethiazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₆H₈ClNS
CH$EXACT_MASS: 161.0066
CH$SMILES: CC1=C(SC=N1)CCCl
CH$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

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.946 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 162.0139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0076-9000000000-c7611bfe98ea37c370c8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0073 0.7 55
  38.0149 0.8 62
  39.0231 4.6 361
  41.0385 1.4 110
  42.0338 4.5 353
  44.9794 12.7 999
  50.0149 0.8 62
  51.0224 1.1 86
  52.0308 0.6 47
  53.0386 3.3 259
  54.0338 2 157
  55.0414 1.1 86
  57.9876 0.7 55
  58.9947 2.5 196
  65.0387 1.2 94
  68.0493 1.6 125
  68.9791 0.8 62
  70.9947 12.2 959
  72.0027 0.6 47
  78.0334 0.9 70
  80.0487 1.8 141
  84.0032 0.4 31
  85.0102 4.7 369
  94.9952 0.5 39
  97.0076 0.4 31
  112.0209 5.3 416
  113.0288 0.4 31
//