ACCESSION: MSBNK-LCSB-LU091303
RECORD_TITLE: Chloroxuron; LC-ESI-QFT; MS2; CE: 45; 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 9463
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9462
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 26254381.125
MS$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$SPLASH: splash10-00di-9000000000-5e2e2e63cf06b0766d69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.12
72.0443 C3H6NO+ 2 72.0444 -0.79
73.0396 C2H5N2O+ 1 73.0396 -0.06
94.0413 C6H6O+ 2 94.0413 0.04
106.0651 C7H8N+ 1 106.0651 0.12
118.0651 C8H8N+ 1 118.0651 -0.06
119.073 C8H9N+ 1 119.073 0.49
120.0807 C8H10N+ 1 120.0808 -0.5
126.9944 C6H4ClO+ 1 126.9945 -0.88
147.0679 C9H9NO+ 2 147.0679 0.07
149.0709 C8H9N2O+ 2 149.0709 -0.5
163.0308 C10H8Cl+ 2 163.0309 -0.69
163.0867 C9H11N2O+ 2 163.0866 0.4
164.0945 C9H12N2O+ 1 164.0944 0.32
218.0367 C12H9ClNO+ 2 218.0367 0.03
246.0322 C13H9ClNO2+ 1 246.0316 2.19
291.0896 C15H16ClN2O2+ 1 291.0895 0.51
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.0131 54576.9 4
72.0443 11069132 999
73.0396 13311.7 1
94.0413 12412.9 1
106.0651 53527.1 4
118.0651 162822.6 14
119.073 131414.5 11
120.0807 28043 2
126.9944 27794 2
147.0679 82789.7 7
149.0709 26364.8 2
163.0308 36441.9 3
163.0867 68118.8 6
164.0945 160712.7 14
218.0367 506843.7 45
246.0322 16400.2 1
291.0896 68612.4 6
//
