ACCESSION: MSBNK-Eawag-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 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 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
//