MassBank Record: EA028014



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA028014
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-060r-0900000000-b6601bfc44226804886f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.9951 C3H3S+ 1 70.995 0.74 78.0104 C2H5ClN+ 1 78.0105 -1.07 86.006 C3H4NS+ 1 86.0059 1.32 104.9561 C3H2ClS+ 1 104.956 0.43 106.0054 C3H5ClNO+ 1 106.0054 0.21 106.9717 C3H4ClS+ 1 106.9717 0.04 115.0086 C4H5NOS+ 1 115.0086 -0.31 116.9976 C4H4ClNO+ 1 116.9976 -0.02 118.9352 C3ClOS+ 1 118.9353 -0.59 120.951 C3H2ClOS+ 1 120.9509 0.08 121.9824 C3H5ClNS+ 1 121.9826 -1.02 132.9508 C4H2ClOS+ 1 132.9509 -0.83 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.9951 41202.4 135 78.0104 38086 125 86.006 57038.3 188 104.9561 140383.2 463 106.0054 63871.7 210 106.9717 277436.2 915 115.0086 180807.4 596 116.9976 57409 189 118.9352 67598.8 223 120.951 302720.1 999 121.9824 32042.7 105 132.9508 277586.9 916 //