ACCESSION: MSBNK-LCSB-LU095505
RECORD_TITLE: Monolinuron; 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 955
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8309
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8304
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Monolinuron
CH$NAME: 3-(4-chlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₂O₂
CH$EXACT_MASS: 214.0509
CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 1746-81-2
CH$LINK: CHEBI 81965
CH$LINK: KEGG C18794
CH$LINK: PUBCHEM CID:15629
CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14868

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15.996 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 215.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 949390.9375
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$SPLASH: splash10-004j-6900000000-1292a369b34ae4c6e25c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.51
  62.0601 C2H8NO+ 1 62.06 0.47
  98.9996 C5H4Cl+ 1 98.9996 -0.19
  103.9769 C2HClN2O+ 1 103.9772 -2.66
  126.0105 C6H5ClN+ 2 126.0105 0.16
  127.0184 C6H6ClN+ 2 127.0183 0.18
  148.0631 C8H8N2O+ 1 148.0631 -0.31
  183.0325 C8H8ClN2O+ 1 183.032 3.08
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  60.0444 8194.1 54
  62.0601 3492.2 23
  98.9996 150063.5 999
  103.9769 2953.5 19
  126.0105 109448.9 728
  127.0184 85769.2 570
  148.0631 20278.9 135
  183.0325 7069.9 47
//