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MassBank Record: MSBNK-Eawag-EA029403

Diuron-desmethyl; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA029403
RECORD_TITLE: Diuron-desmethyl; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-02t9-0790000000-11bc1b4cd5c4c5fc2d5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 0
  127.0186 C6H6ClN+ 1 127.0183 1.75
  159.9708 C6H4Cl2N+ 1 159.9715 -4.82
  161.9874 C6H6Cl2N+ 1 161.9872 1.29
  187.9664 C7H4Cl2NO+ 1 187.9664 -0.14
  219.0089 C8H9Cl2N2O+ 1 219.0086 0.98
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.0287 47981.7 24
  127.0186 133761 68
  159.9708 9410.3 4
  161.9874 1471878.8 748
  187.9664 11597.9 5
  219.0089 1963232.6 999
//

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