ACCESSION: MSBNK-Eawag-EA034413
RECORD_TITLE: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0159-1900000000-47b74d6a63eeffd609f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.12
  57.0698 C4H9+ 1 57.0699 -1.17
  59.9901 CH2NS+ 1 59.9902 -2.11
  71.0855 C5H11+ 1 71.0855 -0.38
  78.9404 CClS+ 1 78.9404 -0.19
  82.9449 CHCl2+ 1 82.945 -0.5
  90.9403 C2ClS+ 1 90.9404 -0.61
  91.9481 C2HClS+ 1 91.9482 -0.55
  107.9402 C2Cl2N+ 1 107.9402 -0.47
  122.9398 C3HCl2O+ 1 122.9399 -0.54
  126.917 C2HCl2S+ 1 126.9171 -0.57
  134.954 C3H2ClNOS+ 1 134.954 -0.32
  151.9122 C3Cl2NS+ 1 151.9123 -0.47
  169.9229 C3H2Cl2NOS+ 1 169.9229 -0.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0541 2348.6 10
  57.0698 30908.7 140
  59.9901 3828.4 17
  71.0855 2355 10
  78.9404 11628 52
  82.9449 23370.6 106
  90.9403 8999.6 40
  91.9481 5520.6 25
  107.9402 7854.8 35
  122.9398 6902.1 31
  126.917 34362.4 155
  134.954 117605.3 533
  151.9122 18813.1 85
  169.9229 220150.7 999
//