ACCESSION: MSBNK-BAFG-CSL23111017113
RECORD_TITLE: Chlormethiazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03kl-9200000000-a395f5530203aa4b5c7f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0071 0.8 41
  38.0158 0.6 31
  39.0231 4.4 227
  41.0251 0.5 25
  41.0386 1.5 77
  42.0337 5.4 279
  44.9794 10.9 564
  50.0149 0.5 25
  51.0225 1 51
  52.0311 0.5 25
  53.0383 3.9 201
  54.0336 1.9 98
  55.0418 1.3 67
  55.0546 1.1 56
  57.9861 0.6 31
  58.995 2.8 144
  65.0384 3.1 160
  66.0458 0.6 31
  68.0494 1.8 93
  68.9787 0.7 36
  69.0574 0.5 25
  70.9947 18.3 947
  72.0026 1.9 98
  78.0332 1.4 72
  80.0494 3.6 186
  84.0019 1.1 56
  85.01 9.1 471
  86.0186 0.6 31
  94.9946 0.6 31
  97.0098 0.8 41
  98.003 1.5 77
  112.0207 19.3 999
  113.0285 3.9 201
  126.0376 1.4 72
//