ACCESSION: MSBNK-Athens_Univ-AU341051
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3410

CH$NAME: Diuron
CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O
CH$EXACT_MASS: 232.0170183
CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
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$LINK: CHEBI 116509
CH$LINK: KEGG C18428
CH$LINK: PUBCHEM CID:3120
CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3008
CH$LINK: COMPTOX DTXSID0020446

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.458 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 231.0104
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0090000000-b0bd25ab923ef26df58b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9737 C6H4Cl2N- 2 159.9726 6.96
  161.9711 C6H4Cl[37]ClN- 1 161.9691 12.17
  185.9529 C7H2Cl2NO- 1 185.9519 5.68
  187.9496 C7H2Cl[37]ClNO- 1 187.9484 6.25
  231.0102 C9H9Cl2N2O- 1 231.0097 1.98
  232.0129 C8[13]CH9Cl2N2O- 1 232.0125 1.5
  233.0077 C9H9Cl[37]ClN2O- 1 233.0062 6.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  159.9737 844 27
  161.9711 404 13
  185.9529 1672 54
  187.9496 868 28
  231.0102 30800 999
  232.0129 2024 65
  233.0077 13532 438
//