MassBank Record: EA028010



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA028010
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-0002-0900000000-e7ef8af26d1ec17e6ba6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.9951 C3H3S+ 1 70.995 1.44 86.0059 C3H4NS+ 1 86.0059 0.62 94.9718 C2H4ClS+ 1 94.9717 1.42 95.9903 C4H2NS+ 1 95.9902 0.77 102.9946 C4H4ClO+ 1 102.9945 0.5 104.9561 C3H2ClS+ 1 104.956 0.9 106.0054 C3H5ClNO+ 1 106.0054 -0.17 106.9718 C3H4ClS+ 1 106.9717 0.98 115.0088 C4H5NOS+ 1 115.0086 0.99 116.9977 C4H4ClNO+ 1 116.9976 0.92 118.9354 C3ClOS+ 1 118.9353 0.59 120.9511 C3H2ClOS+ 1 120.9509 1.16 132.9511 C4H2ClOS+ 1 132.9509 1.51 134.9541 C3H2ClNOS+ 1 134.954 1.01 149.9777 C4H5ClNOS+ 1 149.9775 1.47 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 70.9951 222530.6 1 86.0059 199144.9 1 94.9718 285365.6 2 95.9903 498770.9 3 102.9946 155777.1 1 104.9561 419482.5 2 106.0054 174612.6 1 106.9718 407899.2 2 115.0088 1322903.4 9 116.9977 143151 1 118.9354 626078.6 4 120.9511 478182 3 132.9511 332118.8 2 134.9541 373053.2 2 149.9777 141178550.1 999 //