ACCESSION: MSBNK-Athens_Univ-AU341003
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.4 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$FOCUSED_ION: BASE_PEAK 233.0237
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0bt9-0900000000-e9a0f5ab46cae72d2bb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9947 C6H3ClN+ 2 123.9949 -0.96
  125.0017 C9HO+ 2 125.0022 -4.02
  132.9588 C5H3Cl2+ 1 132.9606 -13.44
  152.9959 C7H4ClNO+ 2 152.9976 -10.9
  159.9703 C9HClO+ 2 159.971 -4.36
  160.9737 C8[13]CHClO+ 1 160.9744 -4.35
  161.9672 C9H[37]ClO+ 1 161.9683 -6.79
  162.9703 C8[13]CH[37]ClO+ 1 162.9715 -7.36
  172.965 C9ClNO+ 2 172.9663 -7.56
  174.962 C6H3Cl2NO+ 1 174.9586 19.46
  187.9652 C7H4Cl2NO+ 1 187.9664 -6.6
  188.9686 C6[13]CH4Cl2NO+ 1 188.9695 -4.76
  189.9625 C7H4[37]Cl[35]ClNO+ 1 189.9634 -4.74
  233.0228 C9H11Cl2N2O+ 1 233.0243 -6.56
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.9947 980 29
  125.0017 1836 55
  132.9588 4156 126
  152.9959 2544 77
  159.9703 32848 999
  160.9737 2308 70
  161.9672 22672 689
  162.9703 1008 30
  172.965 1168 35
  174.962 836 25
  187.9652 5752 174
  188.9686 456 13
  189.9625 3032 92
  233.0228 1096 33
//