ACCESSION: MSBNK-Eawag-EA029407
RECORD_TITLE: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 294

CH$NAME: Diuron-desmethyl
CH$NAME: DCPMU
CH$NAME: 1-(3,4-dichlorophenyl)-3-methyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈Cl₂N₂O
CH$EXACT_MASS: 218.0014
CH$SMILES: c1(cc(c(Cl)cc1)Cl)NC(NC)=O
CH$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: PUBCHEM CID:19113
CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18040
CH$LINK: COMPTOX DTXSID3042180

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.0789
MS$FOCUSED_ION: PRECURSOR_M/Z 219.0086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-0900000000-9c3f14f3e54c99053bdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.17
  91.0416 C6H5N+ 1 91.0417 -0.23
  92.0496 C6H6N+ 1 92.0495 1.03
  98.9997 C5H4Cl+ 1 98.9996 0.87
  100.0074 C5H5Cl+ 1 100.0074 -0.29
  108.9839 C6H2Cl+ 1 108.984 -0.5
  125.0027 C6H4ClN+ 1 125.0027 0.25
  127.0185 C6H6ClN+ 1 127.0183 0.96
  132.9608 C5H3Cl2+ 1 132.9606 1.41
  159.9715 C6H4Cl2N+ 1 159.9715 -0.19
  161.9873 C6H6Cl2N+ 1 161.9872 0.86
  172.9667 C6H3Cl2N2+ 1 172.9668 -0.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0288 75451.6 45
  91.0416 5398.1 3
  92.0496 13702 8
  98.9997 7696.9 4
  100.0074 12017.3 7
  108.9839 3990.8 2
  125.0027 12298 7
  127.0185 1644446.5 999
  132.9608 24881.1 15
  159.9715 45028 27
  161.9873 44051.3 26
  172.9667 22137.4 13
//