MassBank Record: EA028001



 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA028001
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-060s-0900000000-22eb997c67427afb01ba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.9952 C3H3S+ 1 70.995 2.29 78.0106 C2H5ClN+ 1 78.0105 1.88 94.9716 C2H4ClS+ 1 94.9717 -1.11 95.9906 C4H2NS+ 1 95.9902 3.47 104.9561 C3H2ClS+ 1 104.956 1.19 106.0052 C3H5ClNO+ 1 106.0054 -2.15 106.9717 C3H4ClS+ 1 106.9717 0.04 114.0005 C4H4NOS+ 1 114.0008 -2.47 115.0087 C4H5NOS+ 1 115.0086 0.9 116.9975 C4H4ClNO+ 1 116.9976 -0.62 118.9355 C3ClOS+ 1 118.9353 1.94 120.9511 C3H2ClOS+ 1 120.9509 1.49 132.951 C4H2ClOS+ 1 132.9509 0.38 149.977 C4H5ClNOS+ 1 149.9775 -3.06 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 70.9952 98582.8 172 78.0106 61366.8 107 94.9716 58681 102 95.9906 67573.8 118 104.9561 281361.6 491 106.0052 142491.7 249 106.9717 445922.7 779 114.0005 62801.3 109 115.0087 383701.8 670 116.9975 90874.1 158 118.9355 78147.8 136 120.9511 571651.8 999 132.951 378369.8 661 149.977 521549.6 911 //