ACCESSION: MSBNK-Eawag-EA028006
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-1900000000-f882db67167d22305ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.86
58.9951 C2H3S+ 1 58.995 1.4
59.9904 CH2NS+ 1 59.9902 2.06
60.003 C2H4S+ 1 60.0028 3.29
60.9841 C2H2Cl+ 1 60.984 1.9
62.006 CH4NS+ 1 62.0059 1.67
62.9997 C2H4Cl+ 1 62.9996 0.89
63.9949 CH3ClN+ 1 63.9949 1.04
66.0106 CH5ClN+ 1 66.0105 0.86
67.0179 C4H3O+ 1 67.0178 1.03
68.9795 C3HS+ 1 68.9793 2.5
69.9746 C2NS+ 1 69.9746 0.48
69.9872 C3H2S+ 1 69.9872 0.82
70.9951 C3H3S+ 1 70.995 1.73
72.003 C3H4S+ 1 72.0028 1.91
72.9841 C3H2Cl+ 1 72.984 2.27
74.006 C2H4NS+ 1 74.0059 1.26
74.9998 C3H4Cl+ 1 74.9996 1.94
75.9946 C2H3ClN+ 1 75.9949 -3.99
78.0106 C2H5ClN+ 1 78.0105 1.37
78.9405 CClS+ 1 78.9404 1.33
79.9484 CHClS+ 1 79.9482 2.25
80.9562 CH2ClS+ 1 80.956 2.78
82.0287 C4H4NO+ 1 82.0287 -0.25
82.9825 C3HNS+ 1 82.9824 0.95
83.9665 C3OS+ 1 83.9664 0.51
84.9743 C3HOS+ 2 84.9743 0.92
86.006 C3H4NS+ 1 86.0059 1.55
86.9633 C3ClO+ 1 86.9632 0.36
86.9901 C3H3OS+ 1 86.9899 2.04
87.0139 C3H5NS+ 1 87.0137 2.05
87.9949 C3H3ClN+ 1 87.9949 0.3
88.9788 C3H2ClO+ 1 88.9789 -0.55
90.001 C2H4NOS+ 1 90.0008 2.43
90.9404 C2ClS+ 1 90.9404 0.82
92.9561 C2H2ClS+ 1 92.956 1.24
94.9718 C2H4ClS+ 1 94.9717 1.42
95.9904 C4H2NS+ 1 95.9902 1.18
102.9405 C3ClS+ 1 102.9404 1.41
102.9946 C4H4ClO+ 1 102.9945 1.08
104.9561 C3H2ClS+ 1 104.956 1
106.0054 C3H5ClNO+ 1 106.0054 0.21
106.9592 C2H2ClNS+ 1 106.9591 0.57
106.9718 C3H4ClS+ 1 106.9717 0.98
114.0009 C4H4NOS+ 1 114.0008 0.95
115.0087 C4H5NOS+ 1 115.0086 0.9
115.9899 C4H3ClNO+ 1 115.9898 0.79
116.9977 C4H4ClNO+ 1 116.9976 1.17
117.9515 C3HClNS+ 1 117.9513 2.08
118.9354 C3ClOS+ 1 118.9353 1.26
119.9673 C3H3ClNS+ 1 119.9669 2.88
120.9511 C3H2ClOS+ 1 120.9509 1.08
121.9828 C3H5ClNS+ 1 121.9826 2.01
122.9663 C3H4ClOS+ 1 122.9666 -2.03
131.9672 C4H3ClNS+ 1 131.9669 2.24
132.9511 C4H2ClOS+ 1 132.9509 0.98
134.9541 C3H2ClNOS+ 1 134.954 0.86
147.9621 C4H3ClNOS+ 1 147.9618 1.97
149.9776 C4H5ClNOS+ 1 149.9775 0.61
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
58.0288 1206316.5 17
58.9951 727331.5 10
59.9904 366381.5 5
60.003 109292.9 1
60.9841 71520.6 1
62.006 246678.8 3
62.9997 177174.3 2
63.9949 173603.3 2
66.0106 127982.9 1
67.0179 671403.3 9
68.9795 183978.1 2
69.9746 102017.4 1
69.9872 72854 1
70.9951 1912908.9 27
72.003 185444.5 2
72.9841 355102.5 5
74.006 595262.2 8
74.9998 308545.6 4
75.9946 81511.5 1
78.0106 1152999 16
78.9405 781255.5 11
79.9484 107259.6 1
80.9562 105158.1 1
82.0287 90666.3 1
82.9825 204814.2 2
83.9665 604418.3 8
84.9743 554788.6 8
86.006 1269994.5 18
86.9633 675030.3 9
86.9901 134316.3 1
87.0139 690623.6 10
87.9949 352531.4 5
88.9788 155185.1 2
90.001 241769.9 3
90.9404 242575.8 3
92.9561 1153446.6 16
94.9718 1186100.7 17
95.9904 4657759.1 67
102.9405 641269.2 9
102.9946 1942668.2 28
104.9561 2347828.2 34
106.0054 900825.7 13
106.9592 632977.5 9
106.9718 1265058.1 18
114.0009 366383.3 5
115.0087 9380284.9 135
115.9899 128340.9 1
116.9977 677182.9 9
117.9515 160969.4 2
118.9354 6318326.3 91
119.9673 97394.5 1
120.9511 2054795.8 29
121.9828 313942.5 4
122.9663 84627.9 1
131.9672 271067 3
132.9511 709311.3 10
134.9541 9241509.1 133
147.9621 262543.5 3
149.9776 68937906.9 999
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