ACCESSION: MSBNK-LCSB-LU091302
RECORD_TITLE: Chloroxuron; LC-ESI-QFT; MS2; CE: 30; 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 9474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9471
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.967 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 291.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20488263.625
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$SPLASH: splash10-00di-9030000000-2758c57eba5f3cf7720c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0132 C2H2NO+ 1 56.0131 1.21
  72.0444 C3H6NO+ 2 72.0444 -0.48
  118.0651 C8H8N+ 1 118.0651 -0.25
  119.073 C8H9N+ 1 119.073 0.74
  126.9946 C6H4ClO+ 1 126.9945 0.51
  147.0679 C9H9NO+ 2 147.0679 0.17
  149.0708 C8H9N2O+ 2 149.0709 -1.01
  163.0865 C9H11N2O+ 2 163.0866 -0.54
  164.0945 C9H12N2O+ 1 164.0944 0.59
  218.0367 C12H9ClNO+ 2 218.0367 0.1
  246.0315 C13H9ClNO2+ 1 246.0316 -0.72
  256.1208 C15H16N2O2+ 1 256.1206 0.78
  291.0896 C15H16ClN2O2+ 1 291.0895 0.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0132 23088.8 2
  72.0444 9914442 999
  118.0651 35617.6 3
  119.073 77674.6 7
  126.9946 13330.4 1
  147.0679 106382.6 10
  149.0708 13854.8 1
  163.0865 37916.6 3
  164.0945 661841.3 66
  218.0367 140397.3 14
  246.0315 32853.9 3
  256.1208 10091.6 1
  291.0896 3172446.8 319
//