ACCESSION: MSBNK-Eawag-EQ00028003
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 280
CH$NAME: 5-Chloro-2-methyl-3(2H)-isothiazolone
CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one
CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H4ClNOS
CH$EXACT_MASS: 148.9702124
CH$SMILES: CN1SC(Cl)=CC1=O
CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
CH$LINK: CAS 26172-55-4
CH$LINK: CHEBI 53621
CH$LINK: PUBCHEM CID:33344
CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30800
AC$INSTRUMENT: Q Exactive Plus
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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-170
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, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.393 min
MS$FOCUSED_ION: BASE_PEAK 149.9776
MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 734386484.33
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: splash10-0002-0900000000-382b98753d38729d4c12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.9904 C4H2NS+ 1 95.9902 1.15
  104.9562 C3H2ClS+ 1 104.956 1.72
  106.9716 C3H4ClS+ 1 106.9717 -0.49
  115.0086 C4H5NOS+ 1 115.0086 -0.04
  118.9352 C3ClOS+ 1 118.9353 -0.56
  120.9509 C3H2ClOS+ 1 120.9509 -0.47
  149.9775 C4H5ClNOS+ 1 149.9775 -0.09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  95.9904 3200798 11
  104.9562 3093855 11
  106.9716 3403665.2 12
  115.0086 8295369 30
  118.9352 3920776.2 14
  120.9509 3138316.5 11
  149.9775 267999392 999
//
