ACCESSION: MSBNK-Eawag-EA028013
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0002-3900000000-fe28b40364365478e38f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9872 C2H2S+ 1 57.9872 1.16
58.0288 C2H4NO+ 1 58.0287 1.03
58.995 C2H3S+ 1 58.995 0.89
59.9903 CH2NS+ 1 59.9902 0.89
60.0029 C2H4S+ 1 60.0028 1.29
60.984 C2H2Cl+ 1 60.984 0.42
61.9793 CHClN+ 1 61.9792 0.92
62.0059 CH4NS+ 1 62.0059 0.86
62.9997 C2H4Cl+ 1 62.9996 1.04
63.9949 CH3ClN+ 1 63.9949 0.73
66.0105 CH5ClN+ 1 66.0105 0.1
67.0179 C4H3O+ 1 67.0178 1.18
68.9795 C3HS+ 1 68.9793 1.92
69.9747 C2NS+ 1 69.9746 2.05
69.9872 C3H2S+ 1 69.9872 0.68
70.0289 C3H4NO+ 1 70.0287 2.71
70.9951 C3H3S+ 1 70.995 0.88
71.9903 C2H2NS+ 1 71.9902 1.02
72.0029 C3H4S+ 1 72.0028 1.21
72.984 C3H2Cl+ 1 72.984 1.18
74.006 C2H4NS+ 1 74.0059 1.13
74.9997 C3H4Cl+ 1 74.9996 0.88
75.9948 C2H3ClN+ 1 75.9949 -0.83
78.0106 C2H5ClN+ 1 78.0105 1.37
78.9404 CClS+ 1 78.9404 0.82
79.9483 CHClS+ 1 79.9482 1.25
80.9561 CH2ClS+ 1 80.956 0.55
82.0289 C4H4NO+ 1 82.0287 2.31
82.9825 C3HNS+ 1 82.9824 0.83
83.9665 C3OS+ 2 83.9664 1.11
84.9744 C3HOS+ 2 84.9743 1.15
86.006 C3H4NS+ 1 86.0059 1.32
86.9633 C3ClO+ 1 86.9632 1.05
86.99 C3H3OS+ 1 86.9899 0.78
87.0138 C3H5NS+ 1 87.0137 1.13
87.9949 C3H3ClN+ 1 87.9949 0.99
88.9789 C3H2ClO+ 1 88.9789 0.8
90.0008 C2H4NOS+ 1 90.0008 0.32
90.9405 C2ClS+ 1 90.9404 0.93
92.9561 C2H2ClS+ 1 92.956 1.13
94.9718 C2H4ClS+ 1 94.9717 1.42
95.9904 C4H2NS+ 1 95.9902 1.18
102.0008 C3H4NOS+ 1 102.0008 0.28
102.9405 C3ClS+ 1 102.9404 1.21
102.9946 C4H4ClO+ 1 102.9945 0.98
104.9561 C3H2ClS+ 1 104.956 1.19
106.0056 C3H5ClNO+ 1 106.0054 1.62
106.9592 C2H2ClNS+ 1 106.9591 1.04
106.9717 C3H4ClS+ 1 106.9717 0.61
114.001 C4H4NOS+ 1 114.0008 1.48
115.0087 C4H5NOS+ 1 115.0086 0.9
115.9899 C4H3ClNO+ 1 115.9898 0.71
116.9977 C4H4ClNO+ 1 116.9976 1
117.9515 C3HClNS+ 1 117.9513 1.91
118.9354 C3ClOS+ 1 118.9353 1.01
119.967 C3H3ClNS+ 1 119.9669 0.97
120.9511 C3H2ClOS+ 1 120.9509 0.99
121.9828 C3H5ClNS+ 1 121.9826 1.85
122.967 C3H4ClOS+ 1 122.9666 3.17
131.9672 C4H3ClNS+ 1 131.9669 1.71
132.9511 C4H2ClOS+ 1 132.9509 1.05
134.9541 C3H2ClNOS+ 1 134.954 1.01
147.9621 C4H3ClNOS+ 1 147.9618 1.97
149.9776 C4H5ClNOS+ 1 149.9775 0.87
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
57.9872 125032.3 4
58.0288 1400598 55
58.995 439822.4 17
59.9903 267523.7 10
60.0029 159701.5 6
60.984 77524.9 3
61.9793 59738.6 2
62.0059 239878.7 9
62.9997 141739.2 5
63.9949 108768.7 4
66.0105 95238.1 3
67.0179 1107563.9 44
68.9795 130286.9 5
69.9747 102262.2 4
69.9872 100959.1 4
70.0289 35058 1
70.9951 1427106.2 56
71.9903 80969.1 3
72.0029 240984.5 9
72.984 346835.4 13
74.006 650922.1 25
74.9997 440610.3 17
75.9948 41186.4 1
78.0106 786448.1 31
78.9404 610290 24
79.9483 254389.6 10
80.9561 166377.9 6
82.0289 45645 1
82.9825 495030.5 19
83.9665 852965.3 34
84.9744 529766.7 21
86.006 886707 35
86.9633 2183542.5 87
86.99 168862.1 6
87.0138 606307.9 24
87.9949 393311.3 15
88.9789 124942.7 4
90.0008 160170.1 6
90.9405 235465.6 9
92.9561 975023.1 38
94.9718 671022.5 26
95.9904 4013447.4 160
102.0008 62457.7 2
102.9405 556863 22
102.9946 1800018.8 71
104.9561 1540309.9 61
106.0056 480695.9 19
106.9592 1171416 46
106.9717 679963.4 27
114.001 285998.8 11
115.0087 6654112 265
115.9899 94989.3 3
116.9977 444506.4 17
117.9515 222018.2 8
118.9354 5342522.4 213
119.967 81275.5 3
120.9511 1342333.3 53
121.9828 82592.3 3
122.967 34171.6 1
131.9672 172345.9 6
132.9511 395063.1 15
134.9541 10755978.8 429
147.9621 174753.7 6
149.9776 25017690.1 999
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