ACCESSION: MSBNK-Eawag-EA028911
RECORD_TITLE: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 289

CH$NAME: Diuron-desdimethyl
CH$NAME: Urea, (3,4-dichlorophenyl)-
CH$NAME: (3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆Cl₂N₂O
CH$EXACT_MASS: 203.9857
CH$SMILES: c1(cc(c(Cl)cc1)Cl)NC(N)=O
CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
CH$LINK: CAS 2327-02-8
CH$LINK: PUBCHEM CID:16854
CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15972
CH$LINK: COMPTOX DTXSID2041468

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.9933
MS$FOCUSED_ION: PRECURSOR_M/Z 204.993
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$SPLASH: splash10-004i-0900000000-f7c7c4a0debd6e2b3cbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0106 C6H5ClN+ 1 126.0105 1.01
  127.0185 C6H6ClN+ 1 127.0183 0.96
  132.9607 C5H3Cl2+ 1 132.9606 0.74
  159.9716 C6H4Cl2N+ 1 159.9715 0.68
  161.9873 C6H6Cl2N+ 1 161.9872 0.61
  172.9668 C6H3Cl2N2+ 1 172.9668 0.41
  187.9666 C7H4Cl2NO+ 1 187.9664 0.66
  204.9931 C7H7Cl2N2O+ 1 204.993 0.61
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0106 72677.8 3
  127.0185 18755517.4 999
  132.9607 100640.4 5
  159.9716 3255628.7 173
  161.9873 5769341.5 307
  172.9668 92498.3 4
  187.9666 464055.9 24
  204.9931 322727.1 17
//