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MassBank Record: MSBNK-Athens_Univ-AU400102

Diuron-desmonomethyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU400102
RECORD_TITLE: Diuron-desmonomethyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 219.0079
MS$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$SPLASH: splash10-03fr-0900000000-99bfcd22c58e28becc87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0174 C6H6ClN+ 1 127.0183 -7.26
  128.0205 C5[13]CH6ClN+ 1 128.0214 -7.03
  129.0144 C6H6[37]ClN+ 1 129.0154 -7.75
  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
  187.9653 C7H4Cl2NO+ 1 187.9664 -5.99
  188.968 C6[13]CH4Cl2NO+ 1 188.9695 -7.94
  189.9618 C7H4[37]Cl[35]ClNO+ 1 189.9636 -9.48
  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$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  127.0174 350732 777
  128.0205 20420 45
  129.0144 80968 179
  161.9862 450776 999
  162.9893 29048 64
  163.9832 272488 603
  164.9863 9068 20
  187.9653 7992 17
  188.968 992 2
  189.9618 4884 10
  219.008 64384 142
  220.0112 5532 12
  221.0051 41556 92
  222.008 2648 5
//

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