ACCESSION: MSBNK-Eawag-EA029413
RECORD_TITLE: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-004i-0900000000-bbbef1a9f20bc6b5ff36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.18
  91.0418 C6H5N+ 1 91.0417 1.31
  92.0496 C6H6N+ 1 92.0495 1.13
  98.9997 C5H4Cl+ 1 98.9996 1.17
  100.0075 C5H5Cl+ 1 100.0074 0.51
  108.984 C6H2Cl+ 1 108.984 0.79
  125.0027 C6H4ClN+ 1 125.0027 0.17
  126.0107 C6H5ClN+ 1 126.0105 1.24
  127.0184 C6H6ClN+ 1 127.0183 0.72
  132.9607 C5H3Cl2+ 1 132.9606 0.29
  144.9605 C6H3Cl2+ 1 144.9606 -0.7
  159.9716 C6H4Cl2N+ 1 159.9715 0.24
  161.9873 C6H6Cl2N+ 1 161.9872 0.49
  172.9668 C6H3Cl2N2+ 1 172.9668 0.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0287 30185.1 31
  91.0418 1441.5 1
  92.0496 5616.3 5
  98.9997 2739.3 2
  100.0075 8597.2 9
  108.984 2746.5 2
  125.0027 5543.3 5
  126.0107 3552.4 3
  127.0184 948052.8 999
  132.9607 14828.9 15
  144.9605 1928 2
  159.9716 19834.3 20
  161.9873 20110.1 21
  172.9668 14681.7 15
//