ACCESSION: MSBNK-Eawag-EQ01056301
RECORD_TITLE: Chlormethiazole; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10563
CH$NAME: Chlormethiazole
CH$NAME: Clomethiazole
CH$NAME: 5-(2-chloroethyl)-4-methyl-1,3-thiazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8ClNS
CH$EXACT_MASS: 161.0065979
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: CHEBI 92875
CH$LINK: KEGG D07330
CH$LINK: PUBCHEM CID:10783
CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10327
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.105 min
MS$FOCUSED_ION: BASE_PEAK 162.014
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1130019796.06
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-0900000000-3dcd32fdc87e7e0167a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0294 C5H7NS+ 1 113.0294 0.65
  126.0373 C6H8NS+ 1 126.0372 1.15
  162.014 C6H9ClNS+ 1 162.0139 0.92
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  113.0294 16869734 53
  126.0373 16847564 53
  162.014 315245280 999
//
