MassBank Record: SM881901



 Methylchloroisothiazolinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM881901
RECORD_TITLE: Methylchloroisothiazolinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8819

CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-Chloro-2-methyl-1,2-thiazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H4ClNOS CH$EXACT_MASS: 148.97021 CH$SMILES: CN1SC(Cl)=CC1=O CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 CH$LINK: CAS 26172-55-4 CH$LINK: CHEBI 53621 CH$LINK: PUBCHEM CID:33344 CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 30800
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.149 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.1119 MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-60c74cf4ca6242c9a757 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0289 C2H4NO+ 1 58.0287 2.58 58.9952 C2H3S+ 1 58.995 2.86 59.9904 CH2NS+ 1 59.9902 2.44 63.9949 CH3ClN+ 1 63.9949 1.39 66.0106 CH5ClN+ 1 66.0105 1.4 70.9951 C3H3S+ 1 70.995 1.17 78.0105 C2H5ClN+ 1 78.0105 0.45 78.9404 CClS+ 1 78.9404 -0.08 86.0059 C3H4NS+ 1 86.0059 0.27 87.0137 C3H5NS+ 1 87.0137 -0.65 92.9559 C2H2ClS+ 1 92.956 -0.97 94.9717 C2H4ClS+ 1 94.9717 0 95.9902 C4H2NS+ 1 95.9902 0.04 102.9404 C3ClS+ 1 102.9404 0.24 102.9946 C4H4ClO+ 1 102.9945 0.41 104.956 C3H2ClS+ 1 104.956 0.09 106.0054 C3H5ClNO+ 1 106.0054 0.28 106.9717 C3H4ClS+ 1 106.9717 0.02 114.0008 C4H4NOS+ 1 114.0008 -0.36 115.0087 C4H5NOS+ 1 115.0086 0.24 116.9976 C4H4ClNO+ 1 116.9976 0.3 118.9353 C3ClOS+ 1 118.9353 0 120.9509 C3H2ClOS+ 1 120.9509 0.02 121.9824 C3H5ClNS+ 1 121.9826 -1.45 132.9509 C4H2ClOS+ 1 132.9509 -0.26 134.954 C3H2ClNOS+ 1 134.954 0.08 149.9775 C4H5ClNOS+ 1 149.9775 0.07 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 58.0289 357062.3 5 58.9952 230209.5 3 59.9904 195457.5 3 63.9949 78063.7 1 66.0106 74355.3 1 70.9951 419246.1 6 78.0105 264165.5 4 78.9404 133371.3 2 86.0059 302149.7 4 87.0137 78764.3 1 92.9559 124925 2 94.9717 314053.2 5 95.9902 609241.7 9 102.9404 80530.9 1 102.9946 180093.4 2 104.956 529567.4 8 106.0054 193761.7 3 106.9717 497389 8 114.0008 79899.3 1 115.0087 1288068.1 20 116.9976 150427.2 2 118.9353 685589.6 11 120.9509 457264 7 121.9824 98308.3 1 132.9509 314672 5 134.954 428210.2 6 149.9775 61362776 999 //