ACCESSION: MSBNK-Eawag-EA028007
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 280
CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI)
CH$NAME: 3(2H)-Isothiazolone, 5-chloro-2-methyl-
CH$NAME: 5-chloranyl-2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H4ClNOS
CH$EXACT_MASS: 148.9702
CH$SMILES: c1(n(sc(c1)Cl)C)=O
CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
CH$LINK: CAS
26172-55-4
CH$LINK: PUBCHEM
CID:33344
CH$LINK: INCHIKEY
DHNRXBZYEKSXIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
30800
CH$LINK: COMPTOX
DTXSID9034286
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.9773
MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-3900000000-6430d497ac4a0ac8ff9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9873 C2H2S+ 1 57.9872 2.72
58.0288 C2H4NO+ 1 58.0287 1.03
58.995 C2H3S+ 1 58.995 0.72
59.9903 CH2NS+ 1 59.9902 0.89
60.0027 C2H4S+ 1 60.0028 -1.21
60.984 C2H2Cl+ 1 60.984 1.41
61.9793 CHClN+ 1 61.9792 0.92
62.006 CH4NS+ 1 62.0059 1.99
62.9998 C2H4Cl+ 1 62.9996 2.95
63.9949 CH3ClN+ 1 63.9949 0.42
66.0107 CH5ClN+ 1 66.0105 2.68
67.0179 C4H3O+ 1 67.0178 1.62
68.9796 C3HS+ 1 68.9793 3.52
69.9748 C2NS+ 1 69.9746 2.91
69.9873 C3H2S+ 1 69.9872 1.96
70.0289 C3H4NO+ 1 70.0287 2.57
70.9952 C3H3S+ 1 70.995 2.29
71.9904 C2H2NS+ 1 71.9902 1.99
72.003 C3H4S+ 1 72.0028 2.74
72.9841 C3H2Cl+ 1 72.984 1.45
74.006 C2H4NS+ 1 74.0059 1.8
74.9997 C3H4Cl+ 1 74.9996 1.41
75.9951 C2H3ClN+ 1 75.9949 3.38
78.0106 C2H5ClN+ 1 78.0105 1.24
78.9404 CClS+ 1 78.9404 0.82
79.9482 CHClS+ 1 79.9482 -0.25
80.9562 CH2ClS+ 1 80.956 1.79
82.9825 C3HNS+ 1 82.9824 1.07
83.9665 C3OS+ 2 83.9664 1.35
84.9743 C3HOS+ 2 84.9743 0.92
86.006 C3H4NS+ 1 86.0059 0.85
86.9634 C3ClO+ 1 86.9632 1.51
87.0138 C3H5NS+ 1 87.0137 1.36
87.995 C3H3ClN+ 1 87.9949 2.01
88.979 C3H2ClO+ 1 88.9789 1.81
90.0008 C2H4NOS+ 1 90.0008 0.32
90.9406 C2ClS+ 1 90.9404 2.03
92.9561 C2H2ClS+ 1 92.956 1.34
94.9719 C2H4ClS+ 1 94.9717 1.84
95.9904 C4H2NS+ 1 95.9902 1.39
102.0011 C3H4NOS+ 1 102.0008 2.83
102.9406 C3ClS+ 1 102.9404 1.99
102.9946 C4H4ClO+ 1 102.9945 1.27
104.9562 C3H2ClS+ 1 104.956 1.28
106.0055 C3H5ClNO+ 1 106.0054 0.96
106.9592 C2H2ClNS+ 1 106.9591 1.22
106.9718 C3H4ClS+ 1 106.9717 1.35
114.0009 C4H4NOS+ 1 114.0008 1.04
115.0088 C4H5NOS+ 1 115.0086 1.16
115.9901 C4H3ClNO+ 1 115.9898 2.78
116.9978 C4H4ClNO+ 1 116.9976 2.03
117.9514 C3HClNS+ 1 117.9513 1.41
118.9355 C3ClOS+ 1 118.9353 1.68
119.9668 C3H3ClNS+ 1 119.9669 -0.95
120.951 C3H2ClOS+ 1 120.9509 0.83
121.9828 C3H5ClNS+ 1 121.9826 2.18
131.967 C4H3ClNS+ 1 131.9669 0.5
132.9507 C4H2ClOS+ 1 132.9509 -1.65
134.9541 C3H2ClNOS+ 1 134.954 0.86
147.962 C4H3ClNOS+ 1 147.9618 1.36
149.9776 C4H5ClNOS+ 1 149.9775 0.67
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
57.9873 190804.3 5
58.0288 1899808.5 58
58.995 722209.2 22
59.9903 399964.2 12
60.0027 169804.1 5
60.984 105429.3 3
61.9793 87074.1 2
62.006 311212.6 9
62.9998 228425.5 7
63.9949 170358.6 5
66.0107 154196 4
67.0179 1498033.2 46
68.9796 217061.6 6
69.9748 169751.2 5
69.9873 148190.6 4
70.0289 79408.8 2
70.9952 2024455.3 62
71.9904 98446.5 3
72.003 386506.7 11
72.9841 469611 14
74.006 971909.5 29
74.9997 555214.9 17
75.9951 98992.6 3
78.0106 1122112.3 34
78.9404 931362.2 28
79.9482 280620.8 8
80.9562 203204.4 6
82.9825 574044.6 17
83.9665 1188069 36
84.9743 698245.9 21
86.006 1160201.4 35
86.9634 3373085.7 103
87.0138 936291.5 28
87.995 636124.9 19
88.979 129847 3
90.0008 201990.6 6
90.9406 439496 13
92.9561 1276994.8 39
94.9719 1005895.7 30
95.9904 5383863.7 165
102.0011 83274.7 2
102.9406 732934 22
102.9946 2501458.1 76
104.9562 2095660.2 64
106.0055 693519.7 21
106.9592 1585214.9 48
106.9718 891244.9 27
114.0009 414743.7 12
115.0088 8364646.5 257
115.9901 103625.2 3
116.9978 575590.9 17
117.9514 295251.9 9
118.9355 6923250.4 212
119.9668 207436.8 6
120.951 1934129.9 59
121.9828 137923.5 4
131.967 268975.7 8
132.9507 560074.7 17
134.9541 13818262.3 425
147.962 328387.4 10
149.9776 32476608.7 999
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