ACCESSION: MSBNK-Eawag-EQ00028007
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-052r-9100000000-7637fe9eba956929a903
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.17
  54.0338 C3H4N+ 1 54.0338 -0.48
  56.9795 C2HS+ 1 56.9793 2.14
  57.9872 C2H2S+ 1 57.9872 -0.35
  58.0287 C2H4NO+ 1 58.0287 0.01
  58.995 C2H3S+ 1 58.995 -0.48
  59.9664 COS+ 1 59.9664 -0.84
  59.9903 CH2NS+ 1 59.9902 0.15
  60.0028 C2H4S+ 1 60.0028 -1.04
  60.984 C2H2Cl+ 1 60.984 0.02
  61.9791 CHClN+ 1 61.9792 -2.26
  62.0059 CH4NS+ 1 62.0059 -0.32
  62.9996 C2H4Cl+ 1 62.9996 -0.07
  63.9949 CH3ClN+ 1 63.9949 0.72
  67.0178 C4H3O+ 1 67.0178 0.03
  68.9794 C3HS+ 1 68.9793 1.03
  69.9747 C2NS+ 1 69.9746 1.03
  69.9872 C3H2S+ 1 69.9872 0.99
  70.995 C3H3S+ 1 70.995 -0.02
  71.9904 C2H2NS+ 1 71.9902 1.68
  72.0026 C3H4S+ 1 72.0028 -2.8
  72.9839 C3H2Cl+ 1 72.984 -1.06
  73.979 C2HClN+ 1 73.9792 -2.55
  74.0059 C2H4NS+ 1 74.0059 -0.56
  74.9995 C3H4Cl+ 1 74.9996 -1.01
  75.971 C2HClO+ 1 75.971 -1.13
  78.0106 C2H5ClN+ 1 78.0105 1.48
  78.9404 CClS+ 1 78.9404 0.08
  79.9482 CHClS+ 1 79.9482 0.17
  82.9824 C3HNS+ 1 82.9824 0.01
  83.9664 C3OS+ 1 83.9664 0.03
  84.9743 C3HOS+ 1 84.9743 0.69
  86.0058 C3H4NS+ 1 86.0059 -0.95
  86.9632 C3ClO+ 1 86.9632 0.27
  87.9947 C3H3ClN+ 1 87.9949 -1.59
  88.9788 C3H2ClO+ 1 88.9789 -1.21
  90.9405 C2ClS+ 1 90.9404 1.12
  94.9717 C2H4ClS+ 1 94.9717 0.11
  95.9902 C4H2NS+ 1 95.9902 -0.2
  102.9404 C3ClS+ 1 102.9404 -0.21
  102.9945 C4H4ClO+ 1 102.9945 0.04
  104.9563 C3H2ClS+ 1 104.956 2.66
  106.9591 C2H2ClNS+ 1 106.9591 0.32
  115.0087 C4H5NOS+ 1 115.0086 0.16
  118.9353 C3ClOS+ 1 118.9353 0.47
  134.9539 C3H2ClNOS+ 1 134.954 -0.54
  149.9777 C4H5ClNOS+ 1 149.9775 1.33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  52.0182 989030.4 20
  54.0338 601591 12
  56.9795 1387836.9 28
  57.9872 3714168.8 76
  58.0287 19671528 402
  58.995 5808548 118
  59.9664 1060069.6 21
  59.9903 2293372.2 46
  60.0028 1044592.9 21
  60.984 1413389.4 28
  61.9791 1316413.8 26
  62.0059 2062187.6 42
  62.9996 1207255.8 24
  63.9949 633179.2 12
  67.0178 11521301 235
  68.9794 2071027.1 42
  69.9747 1550469 31
  69.9872 1225815.1 25
  70.995 6758535 138
  71.9904 1612029.6 33
  72.0026 1389795.8 28
  72.9839 1784460.9 36
  73.979 1489494.5 30
  74.0059 3215115 65
  74.9995 2084791.4 42
  75.971 942818.8 19
  78.0106 1663189.1 34
  78.9404 3296025.2 67
  79.9482 3207365.5 65
  82.9824 5091216 104
  83.9664 10606074 217
  84.9743 2468463.2 50
  86.0058 2650964.5 54
  86.9632 48789096 999
  87.9947 1341804.9 27
  88.9788 510577.7 10
  90.9405 2027190.4 41
  94.9717 970015.4 19
  95.9902 6319054.5 129
  102.9404 1199336.6 24
  102.9945 2474947 50
  104.9563 1520210.6 31
  106.9591 5289452 108
  115.0087 3108839.2 63
  118.9353 5193679.5 106
  134.9539 12218290 250
  149.9777 3376119 69
//
