ACCESSION: MSBNK-Eawag-EQ00028004
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0002-1900000000-c144fc188843133f4d22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.45
  58.995 C2H3S+ 1 58.995 -0.35
  59.9903 CH2NS+ 1 59.9902 0.98
  67.0179 C4H3O+ 1 67.0178 0.38
  70.995 C3H3S+ 1 70.995 0.2
  78.0105 C2H5ClN+ 1 78.0105 -0.47
  78.9404 CClS+ 1 78.9404 -0.31
  86.0059 C3H4NS+ 1 86.0059 0.29
  92.956 C2H2ClS+ 1 92.956 -0.47
  94.9717 C2H4ClS+ 1 94.9717 0.03
  95.9903 C4H2NS+ 1 95.9902 0.2
  102.9945 C4H4ClO+ 1 102.9945 -0.34
  104.9561 C3H2ClS+ 1 104.956 0.63
  106.0057 C3H5ClNO+ 1 106.0054 2.45
  106.9717 C3H4ClS+ 1 106.9717 -0.21
  115.0086 C4H5NOS+ 1 115.0086 -0.1
  118.9353 C3ClOS+ 1 118.9353 0.21
  120.951 C3H2ClOS+ 1 120.9509 0.35
  132.9509 C4H2ClOS+ 1 132.9509 -0.38
  134.954 C3H2ClNOS+ 1 134.954 0.14
  149.9775 C4H5ClNOS+ 1 149.9775 0.01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.0287 6180690.5 35
  58.995 4166611.5 24
  59.9903 2804372.5 16
  67.0179 1817405.9 10
  70.995 6392372.5 37
  78.0105 3713410.8 21
  78.9404 2268815.8 13
  86.0059 3967531.5 23
  92.956 1989482 11
  94.9717 3549317.8 20
  95.9903 9308621 54
  102.9945 3314314.8 19
  104.9561 6639188 38
  106.0057 2289215.5 13
  106.9717 5595356.5 32
  115.0086 18033518 104
  118.9353 11582430 67
  120.951 5120094 29
  132.9509 2578261.5 14
  134.954 9221763 53
  149.9775 172127520 999
//
