MassBank Record: EA028007



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //