ACCESSION: MSBNK-Eawag-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
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 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
//