MassBank Record: EA028012



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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: 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 //