ACCESSION: MSBNK-Athens_Univ-AU214102
RECORD_TITLE: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI); LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2141

CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one (CMI)
CH$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: 148.9702124
CH$SMILES: Cn1c(=O)cc(s1)Cl
CH$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$LINK: CHEMSPIDER 30800
CH$LINK: COMPTOX DTXSID9034286

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.368 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 149.9782
MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0002-0900000000-8bcb3e9af0db601f25d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0091 C4H5NOS+ 1 115.0086 3.67
  118.9357 C3ClOS+ 1 118.9353 3.81
  120.9322 C3[37]ClOS+ 1 120.9329 -5.69
  120.9504 C3H2ClOS+ 1 120.9509 -4.11
  132.9505 C4H2ClOS+ 1 132.9509 -3.26
  134.9542 C3H2ClNOS+ 1 134.954 1.68
  136.9515 C3H2[37]ClNOS+ 1 136.9516 -1.07
  149.9782 C4H5ClNOS+ 1 149.9775 4.9
  150.9812 C3[13]CH5ClNOS+ 1 150.9814 -1.26
  151.9752 C4H5[37]ClNOS+ 1 151.9751 0.72
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0091 3304 21
  118.9357 4448 28
  120.9322 2180 14
  120.9504 2992 19
  132.9505 1576 10
  134.9542 11468 73
  136.9515 3772 24
  149.9782 155196 999
  150.9812 8000 51
  151.9752 44480 286
//