ACCESSION: MSBNK-LCSB-LU120055
RECORD_TITLE: Diuron; LC-ESI-QFT; MS2; CE: 75; 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 4215
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4212
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.791 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 231.0097
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13054970.33789
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$SPLASH: splash10-0002-1900000000-65cc1d9437c0a3c17d5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 2 65.9985 0.47
  70.9694 C3Cl- 1 70.9694 0.34
  86.0036 C6N- 1 86.0036 -0.25
  98.9644 C4ClO- 2 98.9643 0.59
  113.9985 C7NO- 2 113.9985 -0.49
  121.9803 C6HClN- 1 121.9803 -0.01
  123.9957 C6H3ClN- 2 123.996 -1.86
  149.9752 C7HClNO- 2 149.9752 -0.23
  159.9726 C6H4Cl2N- 2 159.9726 -0.04
  185.9519 C7H2Cl2NO- 1 185.9519 0.01
  187.9673 C7H4Cl2NO- 1 187.9675 -1.26
  214.9785 C8H5Cl2N2O- 1 214.9784 0.33
  231.0084 C9H9Cl2N2O- 1 231.0097 -5.82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.9986 7311 11
  70.9694 2276.8 3
  86.0036 41309.1 67
  98.9644 80762.6 132
  113.9985 60600.9 99
  121.9803 192178 315
  123.9957 9777.8 16
  149.9752 608683.2 999
  159.9726 23466 38
  185.9519 158735 260
  187.9673 3318.4 5
  214.9785 6987.6 11
  231.0084 2192.4 3
//