ACCESSION: MSBNK-Athens_Univ-AU400351
RECORD_TITLE: Diuron-desdimethyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4003

CH$NAME: Diuron-desdimethyl
CH$NAME: 1-(3,4-Dichlorophenyl)urea
CH$NAME: (3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆Cl₂N₂O
CH$EXACT_MASS: 203.9857182
CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
CH$LINK: CAS 2327-02-8
CH$LINK: CHEBI 83464
CH$LINK: PUBCHEM CID:16854
CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15972
CH$LINK: COMPTOX DTXSID2041468

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.824 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 159.9712
MS$FOCUSED_ION: PRECURSOR_M/Z 202.9784
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0pb9-0920000000-ccde15d6e95f6fa0d273
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9713 C6H4Cl2N- 1 159.9726 -8.03
  160.9749 C5[13]CH4Cl2N- 1 160.9754 -3.24
  161.9679 C6H4Cl[37]ClN- 1 161.9691 -7.34
  202.977 C7H5Cl2N2O- 1 202.9784 -6.99
  204.9745 C7H5Cl[37]ClN2O- 1 204.9749 -2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  159.9713 8340 999
  160.9749 524 62
  161.9679 3848 460
  202.977 2824 338
  204.9745 1412 169
//