ACCESSION: MSBNK-Eawag-EQ00028006
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-00kb-9800000000-79968b3b8b5f84feb87e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.034 C3H4N+ 1 54.0338 2.41
  56.9793 C2HS+ 1 56.9793 -0.34
  57.9872 C2H2S+ 1 57.9872 0.77
  58.0288 C2H4NO+ 1 58.0287 0.27
  58.995 C2H3S+ 1 58.995 0.56
  59.9902 CH2NS+ 1 59.9902 -1.12
  60.0028 C2H4S+ 1 60.0028 -0.66
  60.9838 C2H2Cl+ 1 60.984 -2.67
  62.0059 CH4NS+ 1 62.0059 -0.38
  62.9996 C2H4Cl+ 1 62.9996 -0.62
  63.9949 CH3ClN+ 1 63.9949 0.36
  66.0105 CH5ClN+ 1 66.0105 -0.37
  67.0179 C4H3O+ 1 67.0178 0.38
  68.9792 C3HS+ 1 68.9793 -2.07
  69.9746 C2NS+ 1 69.9746 0.05
  69.9872 C3H2S+ 1 69.9872 -0.32
  70.995 C3H3S+ 1 70.995 0.2
  71.9903 C2H2NS+ 1 71.9902 1.15
  72.0028 C3H4S+ 1 72.0028 0.06
  72.9838 C3H2Cl+ 1 72.984 -2.11
  74.0059 C2H4NS+ 1 74.0059 0.06
  74.9997 C3H4Cl+ 1 74.9996 1.23
  78.0105 C2H5ClN+ 1 78.0105 0.12
  78.9404 CClS+ 1 78.9404 0.18
  79.9481 CHClS+ 1 79.9482 -1.26
  82.9824 C3HNS+ 1 82.9824 -0.54
  83.9665 C3OS+ 1 83.9664 0.75
  84.9742 C3HOS+ 1 84.9743 -0.3
  86.0059 C3H4NS+ 1 86.0059 0.2
  86.9633 C3ClO+ 1 86.9632 0.71
  87.0138 C3H5NS+ 1 87.0137 0.58
  87.995 C3H3ClN+ 1 87.9949 1.36
  88.979 C3H2ClO+ 1 88.9789 1.79
  90.0008 C2H4NOS+ 1 90.0008 -0.53
  90.9406 C2ClS+ 1 90.9404 2.63
  92.9562 C2H2ClS+ 1 92.956 1.91
  94.9717 C2H4ClS+ 1 94.9717 0.52
  95.9903 C4H2NS+ 1 95.9902 0.44
  102.9404 C3ClS+ 1 102.9404 0.01
  102.9945 C4H4ClO+ 1 102.9945 -0.04
  104.9561 C3H2ClS+ 1 104.956 0.55
  106.0056 C3H5ClNO+ 1 106.0054 1.73
  106.9593 C2H2ClNS+ 1 106.9591 1.53
  106.9715 C3H4ClS+ 1 106.9717 -1.42
  114.0008 C4H4NOS+ 1 114.0008 -0.15
  115.0087 C4H5NOS+ 1 115.0086 0.36
  116.9977 C4H4ClNO+ 1 116.9976 0.49
  118.9353 C3ClOS+ 1 118.9353 0.47
  120.951 C3H2ClOS+ 1 120.9509 0.42
  132.9509 C4H2ClOS+ 1 132.9509 -0.61
  134.954 C3H2ClNOS+ 1 134.954 0.02
  149.9776 C4H5ClNOS+ 1 149.9775 0.42
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  54.034 337713.4 10
  56.9793 541854.8 17
  57.9872 1423381.8 45
  58.0288 15011070 479
  58.995 5424777.5 173
  59.9902 2438633.8 77
  60.0028 1080789.4 34
  60.9838 456965.3 14
  62.0059 1797405.9 57
  62.9996 1062893.5 33
  63.9949 576137.9 18
  66.0105 760976.6 24
  67.0179 7847765 250
  68.9792 1317013.6 42
  69.9746 1207733.2 38
  69.9872 828238.5 26
  70.995 7224491 230
  71.9903 856012.1 27
  72.0028 1815401.1 57
  72.9838 1443379.1 46
  74.0059 3832020.5 122
  74.9997 2008414.1 64
  78.0105 2654027.5 84
  78.9404 3482720.5 111
  79.9481 1194147.8 38
  82.9824 1724575.6 55
  83.9665 4958142 158
  84.9742 2086814.2 66
  86.0059 4093015.2 130
  86.9633 12765854 407
  87.0138 2995749.8 95
  87.995 1304214.8 41
  88.979 537790.3 17
  90.0008 745249.1 23
  90.9406 1375915 43
  92.9562 3571246.2 114
  94.9717 2166817.8 69
  95.9903 11033649 352
  102.9404 1920745.9 61
  102.9945 4494386 143
  104.9561 4624139 147
  106.0056 1055594.4 33
  106.9593 4403792 140
  106.9715 2204199.2 70
  114.0008 742474.2 23
  115.0087 13938586 444
  116.9977 920486.6 29
  118.9353 12944586 413
  120.951 3458663.8 110
  132.9509 815201.6 26
  134.954 20564988 656
  149.9776 31294118 999
//
