ACCESSION: MSBNK-Athens_Univ-AU341005
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.4 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$SPLASH: splash10-001i-0900000000-e0beae603b5d6030235c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9935 C9O+ 2 123.9944 -7.06
  125.0014 C9HO+ 2 125.0022 -6.52
  125.9901 C3H6Cl2N+ 1 125.9872 22.95
  126.0051 CH5ClN3O2+ 1 126.0065 -11.04
  128.0031 C3H8Cl2N+ 3 128.0028 1.71
  132.9595 C5H3Cl2+ 1 132.9606 -8.36
  133.9626 C4[13]CH3Cl2+ 1 133.964 -10.45
  134.9565 C5H3[37]Cl[35]Cl+ 1 134.9577 -8.89
  144.9592 C6H3Cl2+ 1 144.9606 -9.58
  146.9573 Cl2H3N3O2+ 1 146.9597 -16.5
  152.9959 C7H4ClNO+ 2 152.9976 -11.01
  159.9704 C9HClO+ 2 159.971 -3.75
  160.9736 CH5Cl2N3O2+ 1 160.9753 -10.47
  161.9675 Cl2H4N4O2+ 1 161.9706 -19.32
  162.97 C7ClN2O+ 2 162.9694 4.04
  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
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  123.9935 2792 179
  125.0014 11004 707
  125.9901 900 57
  126.0051 644 41
  128.0031 336 21
  132.9595 15532 999
  133.9626 1020 65
  134.9565 9736 626
  144.9592 904 58
  146.9573 668 42
  152.9959 1600 102
  159.9703 7364 473
  160.9737 540 34
  161.9672 4424 284
  162.9703 384 24
  172.9656 2104 135
  173.9692 204 13
  174.963 1660 107
//