ACCESSION: MSBNK-Athens_Univ-AU341004
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 233.024
MS$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$SPLASH: splash10-0bu0-0900000000-595167f251767b359975
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9941 C9O+ 2 123.9944 -2.07
  125.0019 C9HO+ 2 125.0022 -2.4
  125.9923 ClH3N4O2+ 1 125.9939 -12.47
  126.0052 CH5ClN3O2+ 1 126.0065 -9.81
  126.9994 ClH4N4O2+ 1 127.0017 -18.35
  132.9598 C5H3Cl2+ 1 132.9606 -6.4
  133.9635 C4[13]CH3Cl2+ 1 133.964 -3.73
  134.9567 C5H3[37]Cl[35]Cl+ 1 134.9577 -7.41
  144.9586 C6H3Cl2+ 1 144.9606 -13.93
  152.9965 C7H4ClNO+ 2 152.9976 -7.31
  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
  172.9656 C6H3Cl2N2+ 1 172.9668 -6.8
  173.9692 C5[13]CH3Cl2N2+ 1 173.9695 -1.72
  174.963 C6CH3[37]Cl2N2+ 1 174.9639 -5.14
  187.9657 C7H4Cl2NO+ 1 187.9664 -3.77
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  123.9941 2564 98
  125.0019 7792 297
  125.9923 516 19
  126.0052 400 15
  126.9994 1660 63
  132.9598 13360 510
  133.9635 1008 38
  134.9567 7364 281
  144.9586 568 21
  152.9965 2760 105
  159.9703 26136 999
  160.9737 2076 79
  161.9672 15384 588
  162.9703 1116 42
  172.9656 3196 122
  173.9692 344 13
  174.963 1872 72
  187.9657 788 30
//