ACCESSION: MSBNK-Athens_Univ-AU241202
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2412

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=C(Cl)C(Cl)=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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.597 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 233.0242
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001r-0290000000-878e179c6c0ed987d046
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9603 C5H3Cl2+ 1 132.9606 -2.8
  149.0156 C9H6Cl+ 1 149.0153 2.23
  151.0316 C9H8Cl+ 1 151.0309 4.64
  152.9968 C7H4ClNO+ 2 152.9976 -5.29
  159.9706 C6H4Cl2N+ 2 159.9715 -6.12
  160.9744 C5[13]CH4Cl2N+ 1 160.9754 -6.64
  161.9674 C6H4Cl[37]ClN+ 1 161.9691 -10.54
  187.9653 C7H4Cl2NO+ 1 187.9664 -6.3
  188.9681 C6[13]CH4Cl2NO+ 1 188.9703 -11.64
  189.9627 C7H4Cl[37]ClNO+ 1 189.964 -7.29
  233.024 C9H11Cl2N2O+ 1 233.0243 -1.06
  234.0265 C8[13]CH11Cl2N2O+ 1 234.0282 -7.24
  235.0211 C9H11Cl[37]ClN2O+ 1 235.0219 -3.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  132.9603 912 9
  149.0156 684 7
  151.0316 832 8
  152.9968 884 9
  159.9706 12424 132
  160.9744 1012 10
  161.9674 6920 73
  187.9653 12668 134
  188.9681 1032 10
  189.9627 8256 87
  233.024 94020 999
  234.0265 8932 94
  235.0211 55796 592
//