ACCESSION: MSBNK-Athens_Univ-AU400304
RECORD_TITLE: Diuron-desdimethyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 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 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 7.9 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$FOCUSED_ION: BASE_PEAK 204.9925
MS$FOCUSED_ION: PRECURSOR_M/Z 204.993
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$SPLASH: splash10-004i-0900000000-0a8a8bcb07fa3dbc6976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9953 C6H3ClN+ 1 123.9949 3.51
  125.0019 C6H4ClN+ 1 125.0027 -6.25
  126.0072 CH5ClN3O2+ 2 126.0065 5.56
  127.0173 C6H6ClN+ 1 127.0183 -8.06
  128.0201 C5[13]CH6ClN+ 1 128.0214 -10.15
  129.0139 C6CH6[37]ClN+ 1 129.0154 -11.63
  130.0186 C5[13]CH6[37]ClN+ 1 130.0184 1.54
  132.96 C5H3Cl2+ 1 132.9606 -4.43
  144.96 C6H3Cl2+ 1 144.9606 -4.57
  159.9701 C6H4Cl2N+ 1 159.9715 -8.71
  161.9673 Cl2H4N4O2+ 1 161.9706 -20.46
  172.9651 C6H3Cl2N2+ 1 172.9668 -9.62
  174.9618 C6H13[37]Cl[35]ClN2+ 1 174.9639 -12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  123.9953 424 12
  125.0019 1560 45
  126.0072 376 10
  127.0173 34436 999
  128.0201 2100 60
  129.0139 9948 289
  130.0186 460 13
  132.96 3080 89
  144.96 332 9
  159.9701 1320 38
  161.9673 1072 31
  172.9651 840 24
  174.9618 408 11
//