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MassBank Record: MSBNK-Eawag-EA029264

Diuron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA029264
RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 231.0093
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097
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$SPLASH: splash10-000i-0900000000-5bf40774f0d0ee2658c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.9749 C7HClNO- 1 149.9752 -2.03
  159.9725 C6H4Cl2N- 2 159.9726 -0.93
  185.952 C7H2Cl2NO- 1 185.9519 0.31
  231.0088 C9H9Cl2N2O- 1 231.0097 -3.95
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  149.9749 2898.2 1
  159.9725 9182.7 6
  185.952 1497189.2 999
  231.0088 2653.4 1
//

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