ACCESSION: MSBNK-LCSB-LU131804
RECORD_TITLE: Chlorbromuron; 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 1318
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 9195
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9192
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chlorbromuron
CH$NAME: 3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀BrClN₂O₂
CH$EXACT_MASS: 291.9614
CH$SMILES: CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1
CH$IUPAC: InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS 13360-45-7
CH$LINK: CHEBI 3608
CH$LINK: KEGG C11009
CH$LINK: PUBCHEM CID:25912
CH$LINK: INCHIKEY NLYNUTMZTCLNOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24141

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 17.663 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 292.9687
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 946082.78125
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$SPLASH: splash10-0ufr-0940000000-019d81eddf15f3fa58cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.62
  62.0599 C2H8NO+ 1 62.06 -2.19
  125.0027 C6H4ClN+ 2 125.0027 0.01
  126.0103 C6H5ClN+ 2 126.0105 -1.9
  142.0054 C6H5ClNO+ 2 142.0054 -0.4
  144.021 C6H7ClNO+ 2 144.0211 -0.45
  153.0215 C7H6ClN2+ 1 153.0214 0.8
  157.0288 C7H8ClNO+ 1 157.0289 -0.57
  165.0215 C8H6ClN2+ 1 165.0214 0.67
  168.9522 C6H4BrN+ 2 168.9522 0.09
  176.9102 C5H3BrCl+ 1 176.9101 0.73
  181.0164 C8H6ClN2O+ 1 181.0163 0.64
  182.0241 C8H7ClN2O+ 1 182.0241 -0.36
  196.9707 C7H6BrN2+ 3 196.9709 -0.92
  203.9211 C6H4BrClN+ 2 203.921 0.56
  204.9289 C6H5BrClN+ 2 204.9288 0.36
  260.9425 C8H7BrClN2O+ 1 260.9425 0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.0444 16818 184
  62.0599 7433.8 81
  125.0027 90892.6 999
  126.0103 3164.8 34
  142.0054 2086.7 22
  144.021 2581.6 28
  153.0215 42435.4 466
  157.0288 2097.9 23
  165.0215 5298.4 58
  168.9522 29501.4 324
  176.9102 26307.1 289
  181.0164 27259.6 299
  182.0241 29019.4 318
  196.9707 2327.2 25
  203.9211 78721.1 865
  204.9289 52113.4 572
  260.9425 7715.6 84
//