ACCESSION: MSBNK-Eawag-EQ00028005
RECORD_TITLE: 5-Chloro-2-methyl-3(2H)-isothiazolone; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0002-5900000000-44c99295070ad519a750
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9871 C2H2S+ 1 57.9872 -0.48
  58.0287 C2H4NO+ 1 58.0287 0.07
  58.995 C2H3S+ 1 58.995 -0.67
  59.9903 CH2NS+ 1 59.9902 0.15
  62.0058 CH4NS+ 1 62.0059 -1.06
  62.9995 C2H4Cl+ 1 62.9996 -1.22
  63.9948 CH3ClN+ 1 63.9949 -0.6
  66.0105 CH5ClN+ 1 66.0105 -0.6
  67.0178 C4H3O+ 1 67.0178 -0.19
  68.9792 C3HS+ 1 68.9793 -2.4
  69.9746 C2NS+ 1 69.9746 -0.28
  70.995 C3H3S+ 1 70.995 0.09
  72.0028 C3H4S+ 1 72.0028 -0.26
  72.984 C3H2Cl+ 1 72.984 0.4
  74.0059 C2H4NS+ 1 74.0059 0.36
  74.9995 C3H4Cl+ 1 74.9996 -0.9
  78.0105 C2H5ClN+ 1 78.0105 -0.28
  78.9403 CClS+ 1 78.9404 -1.08
  83.9665 C3OS+ 2 83.9664 0.84
  84.9742 C3HOS+ 1 84.9743 -0.65
  86.0059 C3H4NS+ 1 86.0059 0.12
  86.9632 C3ClO+ 1 86.9632 0.01
  87.0137 C3H5NS+ 1 87.0137 -0.03
  87.995 C3H3ClN+ 1 87.9949 1.18
  90.0008 C2H4NOS+ 1 90.0008 -0.44
  92.9561 C2H2ClS+ 1 92.956 1.26
  94.9716 C2H4ClS+ 1 94.9717 -0.85
  95.9902 C4H2NS+ 1 95.9902 -0.12
  102.9402 C3ClS+ 1 102.9404 -1.54
  102.9945 C4H4ClO+ 1 102.9945 -0.11
  104.956 C3H2ClS+ 1 104.956 -0.25
  106.0056 C3H5ClNO+ 1 106.0054 1.58
  106.9594 C2H2ClNS+ 1 106.9591 2.53
  106.9716 C3H4ClS+ 1 106.9717 -0.49
  114.0007 C4H4NOS+ 1 114.0008 -0.96
  115.0087 C4H5NOS+ 1 115.0086 0.23
  116.9977 C4H4ClNO+ 1 116.9976 1.21
  118.9353 C3ClOS+ 1 118.9353 0.02
  120.9509 C3H2ClOS+ 1 120.9509 -0.28
  132.9513 C4H2ClOS+ 1 132.9509 2.37
  134.954 C3H2ClNOS+ 1 134.954 -0.32
  149.9775 C4H5ClNOS+ 1 149.9775 0.01
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.9871 894413.2 12
  58.0287 12053833 164
  58.995 4327784 59
  59.9903 3036998 41
  62.0058 1205806.5 16
  62.9995 1111376.2 15
  63.9948 1035196.4 14
  66.0105 1006567.1 13
  67.0178 5419048.5 74
  68.9792 867867.6 11
  69.9746 748224.9 10
  70.995 7266159 99
  72.0028 1191827 16
  72.984 1572203.2 21
  74.0059 2614583.8 35
  74.9995 1409412.1 19
  78.0105 4107232.8 56
  78.9403 3327032 45
  83.9665 2216757.5 30
  84.9742 1744662.6 23
  86.0059 4447486.5 60
  86.9632 3568764.5 48
  87.0137 2832915.5 38
  87.995 939475.4 12
  90.0008 748421.6 10
  92.9561 2788023 38
  94.9716 3342140.5 45
  95.9902 12710046 173
  102.9402 1958546.2 26
  102.9945 4787453.5 65
  104.956 6570889.5 89
  106.0056 1484639.2 20
  106.9594 2315395 31
  106.9716 3899321.2 53
  114.0007 863310.9 11
  115.0087 18579604 254
  116.9977 1378992.1 18
  118.9353 13611907 186
  120.9509 3987177.2 54
  132.9513 1905456.2 26
  134.954 18298976 250
  149.9775 72999880 999
//
