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MassBank Record: MSBNK-Athens_Univ-AU400151

Diuron-desmonomethyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU400151
RECORD_TITLE: Diuron-desmonomethyl; 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 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 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 8.305 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 159.9713
MS$FOCUSED_ION: PRECURSOR_M/Z 216.9941
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$SPLASH: splash10-0a4i-0900000000-146f7fab8e5e0df1e592
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9713 C6H4Cl2N- 1 159.9726 -8.5
  160.9739 C5[13]CH4Cl2N- 1 160.9754 -9.82
  161.9681 C6H4Cl[37]ClN- 1 161.9691 -6.28
  162.9723 C6H5Cl2O- 2 162.9723 0.18
  216.9931 C8H7Cl2N2O- 1 216.9941 -4.41
  217.9966 C7[13]CH7Cl2N2O- 1 217.9969 -1.36
  218.9897 C8H7Cl[37]ClN2O- 1 218.9906 -4.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  159.9713 58240 999
  160.9739 2260 38
  161.9681 22920 393
  162.9723 740 12
  216.9931 6688 114
  217.9966 336 5
  218.9897 2152 36
//

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