MassBank Record: EA028004



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA028004
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-0002-0900000000-b8df8823d8108404664c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0287 C2H4NO+ 1 58.0287 -0.18 70.9951 C3H3S+ 1 70.995 1.44 78.0107 C2H5ClN+ 1 78.0105 2.52 78.9403 CClS+ 1 78.9404 -0.44 86.006 C3H4NS+ 1 86.0059 1.55 94.9719 C2H4ClS+ 1 94.9717 2.05 95.9904 C4H2NS+ 1 95.9902 1.6 102.9947 C4H4ClO+ 1 102.9945 1.66 104.9562 C3H2ClS+ 1 104.956 1.38 106.0055 C3H5ClNO+ 1 106.0054 1.25 106.9718 C3H4ClS+ 1 106.9717 1.17 115.0088 C4H5NOS+ 1 115.0086 1.69 116.9977 C4H4ClNO+ 1 116.9976 0.74 118.9355 C3ClOS+ 1 118.9353 1.68 120.9513 C3H2ClOS+ 1 120.9509 3.14 132.9511 C4H2ClOS+ 1 132.9509 1.36 134.954 C3H2ClNOS+ 1 134.954 -0.18 149.9777 C4H5ClNOS+ 1 149.9775 1.07 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 58.0287 165318 1 70.9951 298462 1 78.0107 231925.2 1 78.9403 199949.3 1 86.006 294545.7 1 94.9719 277119 1 95.9904 587357.5 3 102.9947 196033.1 1 104.9562 461508.8 2 106.0055 252408.7 1 106.9718 563296 3 115.0088 1895322.1 11 116.9977 168403.3 1 118.9355 769588.2 4 120.9513 625297.4 3 132.9511 367231.1 2 134.954 591516.7 3 149.9777 164740821.1 999 //