ACCESSION: MSBNK-Eawag-EA028913
RECORD_TITLE: Diuron-desdimethyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-0f700b4aa26ba8a7426b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.51
  84.9839 C4H2Cl+ 1 84.984 -0.99
  86.9632 C3ClO+ 1 86.9632 0.13
  90.0339 C6H4N+ 1 90.0338 1.16
  91.0417 C6H5N+ 1 91.0417 0.76
  92.0496 C6H6N+ 1 92.0495 1.13
  98.9998 C5H4Cl+ 1 98.9996 1.88
  100.0075 C5H5Cl+ 1 100.0074 0.61
  108.984 C6H2Cl+ 1 108.984 0.88
  123.995 C6H3ClN+ 1 123.9949 1.1
  125.0028 C6H4ClN+ 1 125.0027 0.81
  126.0106 C6H5ClN+ 1 126.0105 1.01
  127.0185 C6H6ClN+ 1 127.0183 1.19
  132.9608 C5H3Cl2+ 1 132.9606 0.96
  144.9608 C6H3Cl2+ 1 144.9606 1.5
  152.9979 C4H7Cl2N2+ 2 152.9981 -1.44
  159.9717 C6H4Cl2N+ 1 159.9715 0.74
  161.9873 C6H6Cl2N+ 1 161.9872 0.86
  172.9669 C6H3Cl2N2+ 1 172.9668 0.93
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0386 25036.5 1
  84.9839 32427.1 1
  86.9632 43402.3 1
  90.0339 54879.1 2
  91.0417 51977.1 2
  92.0496 196425 7
  98.9998 80013.4 3
  100.0075 241747 9
  108.984 159508 6
  123.995 95815.1 3
  125.0028 416255.6 16
  126.0106 70985.8 2
  127.0185 24754692.4 999
  132.9608 1087876.8 43
  144.9608 38903.1 1
  152.9979 32845 1
  159.9717 1360434.6 54
  161.9873 307655.2 12
  172.9669 385150.6 15
//