ACCESSION: MSBNK-Athens_Univ-AU241205
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.587 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$FOCUSED_ION: BASE_PEAK 233.0243
MS$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$SPLASH: splash10-001i-0900000000-0c8a04e34f2f459e6883
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9944 C6H3ClN+ 2 123.9949 -3.88
  125.0016 C6H4ClN+ 2 125.0027 -8.61
  125.991 C6H3[37]ClN+ 1 125.9925 -11.2
  126.005 C5[13]CH4ClN+ 1 126.0066 -12.62
  126.999 C6H4[37]ClN+ 1 127.0003 -9.8
  128.0033 C3H8Cl2N+ 3 128.0028 4
  132.9596 C5H3Cl2+ 1 132.9606 -7.4
  133.9626 C4[13]CH3Cl2+ 1 133.9645 -14.22
  134.9566 C5H3Cl[37]Cl+ 1 134.9582 -11.79
  135.9602 C3H2Cl2N2+ 1 135.959 9.34
  144.96 C6H3Cl2+ 1 144.9606 -4.32
  146.9559 C6H3Cl[37]Cl+ 1 146.9582 -15.54
  152.9961 C7H4ClNO+ 2 152.9976 -9.66
  154.9937 C7H4[37]ClNO+ 1 154.9952 -9.51
  159.9704 C6H4Cl2N+ 2 159.9715 -7.16
  160.9746 C5[13]CH4Cl2N+ 1 160.9754 -4.92
  161.9677 C6H4Cl[37]ClN+ 1 161.9691 -8.83
  162.9688 C7ClN2O+ 2 162.9694 -3.29
  172.9657 C9ClNO+ 2 172.9663 -3.48
  174.963 C9[37]ClNO+ 1 174.9639 -5.09
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  123.9944 1904 100
  125.0016 11428 601
  125.991 528 27
  126.005 844 44
  126.999 2920 153
  128.0033 472 24
  132.9596 18968 999
  133.9626 1440 75
  134.9566 11940 628
  135.9602 648 34
  144.96 632 33
  146.9559 672 35
  152.9961 1808 95
  154.9937 576 30
  159.9704 8604 453
  160.9746 580 30
  161.9677 5164 271
  162.9688 564 29
  172.9657 2740 144
  174.963 1300 68
//