ACCESSION: MSBNK-LCSB-LU044604
RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 60; 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 446
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7900
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7898
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Monuron
CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₂O
CH$EXACT_MASS: 198.0560
CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 140-41-0
CH$LINK: CHEBI 38214
CH$LINK: KEGG C19087
CH$LINK: PUBCHEM CID:8800
CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8470

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.153 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7820759.875
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$SPLASH: splash10-00di-9000000000-e70acc7db603b732d80a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.17
  56.0131 C2H2NO+ 1 56.0131 0.59
  72.0444 C3H6NO+ 2 72.0444 -0.34
  74.0964 C4H12N+ 1 74.0964 -0.51
  83.0854 C6H11+ 1 83.0855 -1.45
  97.0076 C8H+ 1 97.0073 3.34
  98.9996 C5H4Cl+ 1 98.9996 -0.46
  100.0757 C5H10NO+ 1 100.0757 -0.13
  126.0106 C6H5ClN+ 2 126.0105 0.57
  129.0103 C6H6ClO+ 1 129.0102 1.04
  154.0055 C7H5ClNO+ 1 154.0054 0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0542 10500.1 2
  56.0131 25352.3 5
  72.0444 4448308 999
  74.0964 84956.2 19
  83.0854 9962.9 2
  97.0076 5551.2 1
  98.9996 11481.1 2
  100.0757 16636.7 3
  126.0106 400593.4 89
  129.0103 4662.6 1
  154.0055 65913.7 14
//