ACCESSION: MSBNK-Eawag-EA034406
RECORD_TITLE: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE: 75%; 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 344

CH$NAME: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT)
CH$NAME: 3(2H)-Isothiazolone, 4,5-dichloro-2-octyl-
CH$NAME: 4,5-bis(chloranyl)-2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇Cl₂NOS
CH$EXACT_MASS: 281.0402
CH$SMILES: O=c1c(Cl)c(Cl)sn1CCCCCCCC
CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
CH$LINK: CAS 64359-81-5
CH$LINK: PUBCHEM CID:91688
CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82791
CH$LINK: COMPTOX DTXSID5032315

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 15.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.0485
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481
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$SPLASH: splash10-014i-1900000000-1aefe49ad8bf787446d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 2.06
  57.0698 C4H9+ 1 57.0699 -0.64
  59.9903 CH2NS+ 1 59.9902 1.39
  71.0855 C5H11+ 1 71.0855 0.19
  78.9404 CClS+ 1 78.9404 0.95
  82.945 CHCl2+ 1 82.945 -0.02
  90.9404 C2ClS+ 1 90.9404 0.16
  126.917 C2HCl2S+ 1 126.9171 -0.65
  134.954 C3H2ClNOS+ 1 134.954 0.05
  151.9126 C3Cl2NS+ 1 151.9123 1.77
  169.9229 C3H2Cl2NOS+ 1 169.9229 0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 5162.1 8
  57.0698 79492.8 130
  59.9903 5983.5 9
  71.0855 16778.8 27
  78.9404 7654.6 12
  82.945 14420.3 23
  90.9404 6889.7 11
  126.917 55371.4 90
  134.954 89237.9 146
  151.9126 25902.9 42
  169.9229 610333.7 999
//