ACCESSION: MSBNK-Eawag-EA034407
RECORD_TITLE: 4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone (DCOIT); LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0159-2900000000-dbb12c80c1f2393a079d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.34
  59.9901 CH2NS+ 1 59.9902 -1.94
  78.9405 CClS+ 1 78.9404 1.2
  82.9449 CHCl2+ 1 82.945 -1.23
  90.9402 C2ClS+ 1 90.9404 -1.49
  91.9484 C2HClS+ 1 91.9482 1.74
  107.9403 C2Cl2N+ 1 107.9402 0.36
  122.9399 C3HCl2O+ 1 122.9399 -0.05
  126.917 C2HCl2S+ 1 126.9171 -0.73
  134.9539 C3H2ClNOS+ 1 134.954 -0.77
  151.9122 C3Cl2NS+ 1 151.9123 -0.87
  169.9227 C3H2Cl2NOS+ 1 169.9229 -0.8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0698 46987.2 165
  59.9901 7740.3 27
  78.9405 16931.8 59
  82.9449 33046.9 116
  90.9402 8919.1 31
  91.9484 7000.9 24
  107.9403 17404.2 61
  122.9399 6929.9 24
  126.917 50110.3 176
  134.9539 151537.8 533
  151.9122 27463.1 96
  169.9227 283602.2 999
//