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MassBank Record: MSBNK-LCSB-LU120006

Diuron; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU120006
RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1200
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8740
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diuron
CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10Cl2N2O
CH$EXACT_MASS: 232.0170
CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS 330-54-1
CH$LINK: CHEBI 116509
CH$LINK: KEGG C18428
CH$LINK: PUBCHEM CID:3120
CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3008

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.819 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5764646.46875
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 2.99.2

PK$SPLASH: splash10-00di-9100000000-6ce10cb2f48725b6cd13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.41
  72.0443 C3H6NO+ 2 72.0444 -0.59
  123.9948 C6H3ClN+ 2 123.9949 -0.51
  125.0027 C6H4ClN+ 2 125.0027 0.01
  132.9606 C5H3Cl2+ 1 132.9606 0.04
  152.9974 C7H4ClNO+ 2 152.9976 -1.16
  159.9715 C6H4Cl2N+ 2 159.9715 -0.04
  172.9669 C6H3Cl2N2+ 2 172.9668 0.97
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0131 60594.4 28
  72.0443 2157712.8 999
  123.9948 9723.8 4
  125.0027 46923.4 21
  132.9606 99506.2 46
  152.9974 9488.3 4
  159.9715 86056.5 39
  172.9669 11230.9 5
//

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