ACCESSION: MSBNK-Eawag-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 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
CH$LINK: COMPTOX DTXSID9034286

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
//