ACCESSION: MSBNK-Eawag-EA029212
RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 75%; 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 292

CH$NAME: Diuron
CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O
CH$EXACT_MASS: 232.0165
CH$SMILES: c1(c(ccc(c1)NC(N(C)C)=O)Cl)Cl
CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS 330-54-1
CH$LINK: PUBCHEM CID:3120
CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3008
CH$LINK: COMPTOX DTXSID0020446

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 233.0247
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243
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$SPLASH: splash10-00di-9100000000-f6872019fb4562a812b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.97
  72.0444 C3H6NO+ 1 72.0444 0.55
  123.9948 C6H3ClN+ 2 123.9949 -0.03
  125.003 C6H4ClN+ 1 125.0027 2.25
  132.9606 C5H3Cl2+ 1 132.9606 -0.47
  152.9975 C7H4ClNO+ 2 152.9976 -0.8
  159.9715 C6H4Cl2N+ 2 159.9715 -0.19
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.46
  173.0137 C5H11Cl2O2+ 1 173.0131 3.63
  187.9662 C7H4Cl2NO+ 1 187.9664 -1.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.013 2602.1 2
  72.0444 965911.7 999
  123.9948 4666.7 4
  125.003 4988.3 5
  132.9606 18200.4 18
  152.9975 5914.2 6
  159.9715 129359.4 133
  172.9667 7991.5 8
  173.0137 1868 1
  187.9662 6817.7 7
//