ACCESSION: MSBNK-Eawag-EA028012
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-1900000000-5970a320ae330bf97d7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.86
58.995 C2H3S+ 1 58.995 0.72
59.9903 CH2NS+ 1 59.9902 0.39
60.0029 C2H4S+ 1 60.0028 2.12
60.984 C2H2Cl+ 1 60.984 0.42
62.0059 CH4NS+ 1 62.0059 0.54
62.9996 C2H4Cl+ 1 62.9996 -0.07
63.9949 CH3ClN+ 1 63.9949 0.58
66.0106 CH5ClN+ 1 66.0105 1.16
67.0179 C4H3O+ 1 67.0178 0.88
68.9794 C3HS+ 1 68.9793 1.34
70.9951 C3H3S+ 1 70.995 1.02
72.0029 C3H4S+ 1 72.0028 1.21
72.984 C3H2Cl+ 1 72.984 0.63
74.0059 C2H4NS+ 1 74.0059 0.18
74.9997 C3H4Cl+ 1 74.9996 0.88
75.9948 C2H3ClN+ 1 75.9949 -0.31
78.0105 C2H5ClN+ 1 78.0105 0.6
78.9404 CClS+ 1 78.9404 0.82
79.9483 CHClS+ 1 79.9482 1.62
80.9561 CH2ClS+ 1 80.956 0.31
82.0289 C4H4NO+ 1 82.0287 1.7
82.9824 C3HNS+ 1 82.9824 0.22
83.9664 C3OS+ 1 83.9664 0.15
84.9743 C3HOS+ 2 84.9743 0.8
86.006 C3H4NS+ 1 86.0059 0.74
86.9633 C3ClO+ 1 86.9632 1.05
86.99 C3H3OS+ 1 86.9899 0.78
87.0138 C3H5NS+ 1 87.0137 1.02
87.9948 C3H3ClN+ 1 87.9949 -0.15
88.979 C3H2ClO+ 1 88.9789 1.7
90.0009 C2H4NOS+ 1 90.0008 0.88
90.9404 C2ClS+ 1 90.9404 0.6
92.9561 C2H2ClS+ 1 92.956 1.24
94.9718 C2H4ClS+ 1 94.9717 0.89
95.9903 C4H2NS+ 1 95.9902 0.77
102.0008 C3H4NOS+ 1 102.0008 -0.4
102.9404 C3ClS+ 1 102.9404 0.63
102.9946 C4H4ClO+ 1 102.9945 0.69
104.9561 C3H2ClS+ 1 104.956 1.09
106.0055 C3H5ClNO+ 1 106.0054 0.96
106.9592 C2H2ClNS+ 1 106.9591 0.76
106.9717 C3H4ClS+ 1 106.9717 0.42
114.001 C4H4NOS+ 1 114.0008 1.48
115.0087 C4H5NOS+ 1 115.0086 0.64
115.9899 C4H3ClNO+ 1 115.9898 0.79
116.9977 C4H4ClNO+ 1 116.9976 0.92
117.9514 C3HClNS+ 1 117.9513 1.24
118.9354 C3ClOS+ 1 118.9353 0.84
119.9669 C3H3ClNS+ 1 119.9669 -0.29
120.9511 C3H2ClOS+ 1 120.9509 1.08
121.9827 C3H5ClNS+ 1 121.9826 1.03
122.967 C3H4ClOS+ 1 122.9666 3.01
131.9671 C4H3ClNS+ 1 131.9669 1.26
132.9511 C4H2ClOS+ 1 132.9509 1.13
134.9541 C3H2ClNOS+ 1 134.954 0.71
147.9621 C4H3ClNOS+ 1 147.9618 1.77
149.9776 C4H5ClNOS+ 1 149.9775 0.74
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
58.0288 1036900.9 17
58.995 465351.8 8
59.9903 294781.4 5
60.0029 90976.2 1
60.984 77500.7 1
62.0059 205015.6 3
62.9996 167960.6 2
63.9949 119558.8 2
66.0106 101331.1 1
67.0179 493616.4 8
68.9794 110941.1 1
70.9951 1423122.6 24
72.0029 228050.4 3
72.984 229955.1 3
74.0059 475779.7 8
74.9997 229570.7 3
75.9948 73849.9 1
78.0105 856200.9 14
78.9404 528449.3 9
79.9483 78139.7 1
80.9561 110829.6 1
82.0289 65372.3 1
82.9824 155526.7 2
83.9664 344145.9 5
84.9743 415678 7
86.006 879963.5 15
86.9633 483003.5 8
86.99 113746.7 1
87.0138 531981.4 9
87.9948 197125.3 3
88.979 74466.4 1
90.0009 153708.7 2
90.9404 147805.9 2
92.9561 725348.3 12
94.9718 946655.9 16
95.9903 3834041 66
102.0008 75802.4 1
102.9404 457941.5 7
102.9946 1441347.7 24
104.9561 1826840.2 31
106.0055 560028 9
106.9592 486015.4 8
106.9717 891036.2 15
114.001 251041.7 4
115.0087 7804662.6 134
115.9899 128291.7 2
116.9977 476408.8 8
117.9514 123358.4 2
118.9354 5138777.8 88
119.9669 114800.2 1
120.9511 1587614.1 27
121.9827 191925 3
122.967 66397.8 1
131.9671 174068.4 2
132.9511 621103.9 10
134.9541 7617967.3 131
147.9621 230621.3 3
149.9776 57993583.6 999
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