ACCESSION: EA034413
RECORD_TITLE: 3(2H)-Isothiazolone, 4,5-dichloro-2-octyl-; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 344
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$LINK: CHEMSPIDER 82791
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0541 1 C4H7+ 55.0542 -2.12
  57.0698 1 C4H9+ 57.0699 -1.17
  59.9901 1 CH2NS+ 59.9902 -2.11
  71.0855 1 C5H11+ 71.0855 -0.38
  78.9404 1 CClS+ 78.9404 -0.19
  82.9449 1 CHCl2+ 82.945 -0.5
  90.9403 1 C2ClS+ 90.9404 -0.61
  91.9481 1 C2HClS+ 91.9482 -0.55
  107.9402 1 C2Cl2N+ 107.9402 -0.47
  122.9398 1 C3HCl2O+ 122.9399 -0.54
  126.917 1 C2HCl2S+ 126.9171 -0.57
  134.954 1 C3H2ClNOS+ 134.954 -0.32
  151.9122 1 C3Cl2NS+ 151.9123 -0.47
  169.9229 1 C3H2Cl2NOS+ 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
