ACCESSION: MSBNK-Eawag-EQ00028009
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9000000000-35301744b0768e9414db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.54
  56.9793 C2HS+ 1 56.9793 0
  57.9872 C2H2S+ 1 57.9872 0.24
  58.0287 C2H4NO+ 1 58.0287 -0.12
  58.995 C2H3S+ 1 58.995 0.43
  59.9665 COS+ 1 59.9664 1.32
  60.9839 C2H2Cl+ 1 60.984 -0.54
  61.9792 CHClN+ 1 61.9792 0.75
  67.0179 C4H3O+ 1 67.0178 1.06
  68.9794 C3HS+ 1 68.9793 0.59
  69.9746 C2NS+ 1 69.9746 -0.28
  70.995 C3H3S+ 1 70.995 0.31
  73.9792 C2HClN+ 1 73.9792 0.13
  74.0058 C2H4NS+ 1 74.0059 -1.08
  75.9711 C2HClO+ 1 75.971 0.17
  78.9404 CClS+ 1 78.9404 0.56
  82.9824 C3HNS+ 1 82.9824 -0.36
  83.9665 C3OS+ 2 83.9664 0.84
  84.9742 C3HOS+ 1 84.9743 -0.57
  86.9633 C3ClO+ 1 86.9632 0.45
  90.9404 C2ClS+ 1 90.9404 0.61
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  52.0182 1181324.6 17
  56.9793 2857563.2 42
  57.9872 5676471 83
  58.0287 7340015.5 108
  58.995 3150652.5 46
  59.9665 1225031.4 18
  60.9839 1460275.5 21
  61.9792 1693789.4 24
  67.0179 2513646 37
  68.9794 1731628.9 25
  69.9746 1043069.8 15
  70.995 2421147.2 35
  73.9792 1892862.2 27
  74.0058 735417.4 10
  75.9711 1112994 16
  78.9404 2340006 34
  82.9824 4797116 70
  83.9665 6385175 93
  84.9742 1211105.4 17
  86.9633 67865992 999
  90.9404 941548.4 13
//
