ACCESSION: MSBNK-Athens_Univ-AU400101
RECORD_TITLE: Diuron-desmonomethyl; LC-ESI-QTOF; MS2; CE: 10 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 4001

CH$NAME: Diuron-desmonomethyl
CH$NAME: Monomethyldiuron
CH$NAME: 1-(3,4-dichlorophenyl)-3-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈Cl₂N₂O
CH$EXACT_MASS: 218.0013682
CH$SMILES: CNC(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
CH$LINK: CAS 3567-62-2
CH$LINK: CHEBI 83466
CH$LINK: PUBCHEM CID:19113
CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18040
CH$LINK: COMPTOX DTXSID3042180

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 219.008
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0086
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$SPLASH: splash10-01b9-0190000000-6536094db53d5fc16b80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.9862 C6H6Cl2N+ 1 161.9872 -5.93
  162.9893 C5[13]CH6Cl2N+ 1 162.9902 -5.52
  163.9832 C6H6[37]Cl[35]ClN+ 1 163.9843 -6.71
  164.9863 C5[13]CH6[37]Cl[35]ClN+ 1 164.9873 -6.06
  219.008 C8H9Cl2N2O+ 1 219.0086 -2.83
  220.0112 C7[13]CH9Cl2N2O+ 1 220.0116 -1.82
  221.0051 C8H9[37]Cl[35]ClN2O+ 1 221.0058 -3.17
  222.008 C7[13]CH9[37]Cl[35]ClN2O+ 1 222.0086 -2.7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  161.9862 171820 192
  162.9893 10860 12
  163.9832 99536 111
  164.9863 3840 4
  219.008 893684 999
  220.0112 73344 82
  221.0051 669276 748
  222.008 24144 26
//