ACCESSION: MSBNK-Eawag-EA028907
RECORD_TITLE: Diuron-desdimethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-004i-0900000000-310389b40000caeef548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  84.9837 C4H2Cl+ 1 84.984 -3.23
  86.9631 C3ClO+ 1 86.9632 -1.71
  90.0339 C6H4N+ 1 90.0338 1.05
  91.0419 C6H5N+ 1 91.0417 2.41
  92.0496 C6H6N+ 1 92.0495 1.13
  98.9996 C5H4Cl+ 1 98.9996 0.36
  100.0075 C5H5Cl+ 1 100.0074 0.91
  108.984 C6H2Cl+ 1 108.984 0.79
  123.9953 C6H3ClN+ 1 123.9949 3.44
  125.0028 C6H4ClN+ 1 125.0027 0.89
  126.0101 C6H5ClN+ 1 126.0105 -2.96
  127.0184 C6H6ClN+ 1 127.0183 0.41
  132.9607 C5H3Cl2+ 1 132.9606 0.59
  144.9605 C6H3Cl2+ 1 144.9606 -1.12
  159.9716 C6H4Cl2N+ 1 159.9715 0.62
  160.9794 C6H5Cl2N+ 1 160.9794 0.34
  161.9871 C6H6Cl2N+ 1 161.9872 -0.69
  172.9669 C6H3Cl2N2+ 1 172.9668 0.58
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0386 32348.4 1
  84.9837 39351.7 1
  86.9631 58145.3 1
  90.0339 68376.8 2
  91.0419 68840.1 2
  92.0496 280451.9 9
  98.9996 109780.1 3
  100.0075 306413.4 10
  108.984 214196.2 7
  123.9953 138574.3 4
  125.0028 555775.3 19
  126.0101 88858 3
  127.0184 29081954.4 999
  132.9607 1329954.3 45
  144.9605 68541.5 2
  159.9716 1678665.5 57
  160.9794 42674.8 1
  161.9871 337587.4 11
  172.9669 510980.8 17
//