MassBank Record: EA028013



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 //