ACCESSION: MSBNK-BAFG-CSL23111017118
RECORD_TITLE: Chlormethiazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03di-9700000000-90c8ad5156502dd2d689
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0228 3.1 59
  41.0385 1 19
  42.0336 5.7 109
  44.9792 5.6 107
  51.0233 0.6 11
  53.0384 3.2 61
  54.0336 1.6 30
  55.0416 2 38
  55.0541 2 38
  58.9946 3.2 61
  65.0382 6.9 132
  66.0459 0.7 13
  68.0492 1.7 32
  69.0571 1.1 21
  70.9946 21.6 414
  72.002 4.6 88
  78.0337 1.6 30
  80.0487 8.5 162
  84.0029 1.3 24
  85.0101 11.5 220
  86.0178 3.1 59
  94.9942 0.7 13
  97.0102 1.1 21
  98.0056 2 38
  99.0261 2.3 44
  112.021 52.1 999
  113.0286 26.1 500
  126.0362 5.6 107
//