ACCESSION: MSBNK-LCSB-LU091354
RECORD_TITLE: Chloroxuron; 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 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 4879
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4878
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.931 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 4965768.922852
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$SPLASH: splash10-0089-0900000000-f0a7880460d950842823
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.07
  65.0033 C4HO- 2 65.0033 0.32
  78.0349 C5H4N- 1 78.0349 0.14
  90.0348 C6H4N- 1 90.0349 -1.46
  105.0218 C6H3NO- 2 105.022 -2.27
  106.0298 C6H4NO- 2 106.0298 -0.29
  107.0377 C6H5NO- 2 107.0377 0.59
  116.0142 C7H2NO- 2 116.0142 -0.15
  118.03 C7H4NO- 2 118.0298 1.08
  120.0455 C7H6NO- 2 120.0455 -0.15
  126.9956 C6H4ClO- 1 126.9956 0.17
  133.0169 C7H3NO2- 2 133.0169 0.05
  134.0248 C7H4NO2- 2 134.0248 0.2
  134.0611 C8H8NO- 2 134.0611 -0.2
  135.0326 C7H5NO2- 2 135.0326 -0.12
  135.0691 C8H9NO- 2 135.069 0.83
  163.0513 C8H7N2O2- 2 163.0513 0.29
  177.0676 C9H9N2O2- 2 177.067 3.66
  178.0747 C9H10N2O2- 1 178.0748 -0.29
  188.0272 C11H7ClN- 2 188.0273 -0.35
  244.0171 C13H7ClNO2- 1 244.0171 -0.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0138 2292.2 2
  65.0033 5532.9 6
  78.0349 19999.4 24
  90.0348 3021.5 3
  105.0218 2919.2 3
  106.0298 50380.3 61
  107.0377 5551.8 6
  116.0142 5136.1 6
  118.03 9863.7 12
  120.0455 634278.6 772
  126.9956 52570.5 64
  133.0169 44746.6 54
  134.0248 820165.8 999
  134.0611 280271 341
  135.0326 15221.3 18
  135.0691 3306.6 4
  163.0513 181407.4 220
  177.0676 1821.9 2
  178.0747 48028.3 58
  188.0272 21780.4 26
  244.0171 51116.5 62
//