ACCESSION: MSBNK-LCSB-LU091356
RECORD_TITLE: Chloroxuron; 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 913
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4903
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4900
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822
CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
CH$LINK: CAS 1982-47-4
CH$LINK: PUBCHEM CID:16115
CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15299

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.931 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0749
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4768064.953125
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$SPLASH: splash10-0089-1900000000-2c92a0d1f5c2bfff7950
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 2 65.0033 0.56
  78.035 C5H4N- 1 78.0349 0.43
  90.0349 C6H4N- 1 90.0349 -0.53
  93.0346 C6H5O- 2 93.0346 0.2
  105.0219 C6H3NO- 2 105.022 -1.18
  106.0298 C6H4NO- 2 106.0298 0
  107.0376 C6H5NO- 2 107.0377 -0.34
  118.0299 C7H4NO- 2 118.0298 0.5
  119.0378 C7H5NO- 2 119.0377 1.04
  120.0455 C7H6NO- 2 120.0455 -0.21
  126.9955 C6H4ClO- 1 126.9956 -0.55
  133.0169 C7H3NO2- 2 133.0169 0.05
  134.0248 C7H4NO2- 2 134.0248 0.31
  134.0611 C8H8NO- 2 134.0611 0.02
  135.0327 C7H5NO2- 2 135.0326 0.56
  158.025 C9H4NO2- 2 158.0248 1.36
  163.0514 C8H7N2O2- 2 163.0513 0.76
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0033 4753.9 9
  78.035 226788.3 448
  90.0349 5818.2 11
  93.0346 36976.6 73
  105.0219 3416.4 6
  106.0298 192204.2 379
  107.0376 4797.9 9
  118.0299 116794.5 230
  119.0378 4570.5 9
  120.0455 505311 999
  126.9955 38724.7 76
  133.0169 7644.3 15
  134.0248 439920.3 869
  134.0611 139222.5 275
  135.0327 2680 5
  158.025 5818.9 11
  163.0514 1994.7 3
//