ACCESSION: MSBNK-Athens_Univ-AU241262
RECORD_TITLE: Diuron; LC-ESI-QTOF; MS2; CE: Ramp 21.2-31.9 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.2-31.9 eV
AC$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 8.519 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.013
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000i-0920000000-8f3bb4e7a3d23f7d2487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.9754 C7HClNO- 2 149.9752 1.1
  150.9803 C6[13]CHClNO- 1 150.978 15.03
  151.9717 C7H[37]ClNO- 1 151.9717 -0.03
  159.9724 C9HClO- 2 159.9721 1.46
  161.9703 C9H[37]ClO- 1 161.9686 10.06
  185.9518 C7H2Cl2NO- 1 185.9519 -0.53
  186.9541 C6[13]CH2Cl2NO- 1 186.9547 -3.39
  187.9485 C7H2Cl[37]ClNO- 1 187.9484 0.4
  231.0088 C9H9Cl2N2O- 1 231.0097 -4.22
  232.0119 C8[13]CH9Cl2N2O- 1 232.0125 -2.87
  233.0064 C9H9Cl[37]ClN2O- 1 233.0062 0.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  149.9754 6832 603
  150.9803 580 51
  151.9717 956 84
  159.9724 4208 371
  161.9703 1308 115
  185.9518 11304 999
  186.9541 836 73
  187.9485 4324 382
  231.0088 4704 415
  232.0119 468 41
  233.0064 1776 156
//