ACCESSION: MSBNK-Eawag-EQ00028008
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-000i-9000000000-62185a5df0058a0d6311
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.2
  56.9794 C2HS+ 1 56.9793 0.67
  57.9872 C2H2S+ 1 57.9872 0.37
  58.0288 C2H4NO+ 1 58.0287 0.27
  58.995 C2H3S+ 1 58.995 0.81
  59.9663 COS+ 1 59.9664 -1.48
  59.9902 CH2NS+ 1 59.9902 -0.8
  60.984 C2H2Cl+ 1 60.984 -0.04
  61.9792 CHClN+ 1 61.9792 0.69
  62.0059 CH4NS+ 1 62.0059 0.05
  67.0179 C4H3O+ 1 67.0178 0.49
  68.9794 C3HS+ 1 68.9793 0.92
  69.9746 C2NS+ 1 69.9746 0.7
  69.9871 C3H2S+ 1 69.9872 -1.19
  70.995 C3H3S+ 1 70.995 -0.02
  71.9902 C2H2NS+ 1 71.9902 -1.28
  72.0028 C3H4S+ 1 72.0028 0.06
  72.9841 C3H2Cl+ 1 72.984 1.45
  73.9793 C2HClN+ 1 73.9792 0.64
  74.0058 C2H4NS+ 1 74.0059 -1.49
  74.9997 C3H4Cl+ 1 74.9996 1.44
  75.971 C2HClO+ 1 75.971 -0.43
  78.9404 CClS+ 1 78.9404 0.66
  79.9483 CHClS+ 1 79.9482 1.12
  82.9824 C3HNS+ 1 82.9824 0.28
  83.9665 C3OS+ 1 83.9664 0.57
  84.9742 C3HOS+ 1 84.9743 -0.74
  86.006 C3H4NS+ 1 86.0059 0.74
  86.9633 C3ClO+ 1 86.9632 0.62
  90.9404 C2ClS+ 1 90.9404 0.03
  92.9561 C2H2ClS+ 1 92.956 0.6
  95.9903 C4H2NS+ 1 95.9902 0.44
  102.9403 C3ClS+ 1 102.9404 -1.1
  106.9592 C2H2ClNS+ 1 106.9591 1.17
  118.9356 C3ClOS+ 1 118.9353 2.33
  134.9542 C3H2ClNOS+ 1 134.954 1.27
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  52.0182 1091682.2 15
  56.9794 2060571.6 29
  57.9872 5412962 78
  58.0288 13454391 194
  58.995 4579707.5 66
  59.9663 1217456.6 17
  59.9902 1226769.8 17
  60.984 1770855.6 25
  61.9792 1988163.9 28
  62.0059 996830.2 14
  67.0179 6531281.5 94
  68.9794 2326588.8 33
  69.9746 1469220.4 21
  69.9871 726354.6 10
  70.995 4052393.5 58
  71.9902 1551805.6 22
  72.0028 885927.5 12
  72.9841 1122152.6 16
  73.9793 2106232.8 30
  74.0058 1657855.5 24
  74.9997 1281979.1 18
  75.971 1059568.8 15
  78.9404 3186535.2 46
  79.9483 1852266.8 26
  82.9824 6901661.5 100
  83.9665 8872333 128
  84.9742 1649714 23
  86.006 1244567 18
  86.9633 68946144 999
  90.9404 1758043.6 25
  92.9561 924182.3 13
  95.9903 2143497.8 31
  102.9403 1394070.5 20
  106.9592 1888720.9 27
  118.9356 1045128.9 15
  134.9542 2701978.2 39
//
