ACCESSION: MSBNK-LCSB-LU091353
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 4905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4901
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.931 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4113686.89209
MS$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$SPLASH: splash10-01qc-0920000000-6e53fc3e03b4eca34d51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.32
78.0349 C5H4N- 1 78.0349 -0.06
106.0298 C6H4NO- 2 106.0298 -0.22
116.0143 C7H2NO- 2 116.0142 0.71
118.03 C7H4NO- 2 118.0298 1.79
120.0454 C7H6NO- 2 120.0455 -0.47
126.9955 C6H4ClO- 1 126.9956 -0.67
133.017 C7H3NO2- 2 133.0169 0.28
134.0248 C7H4NO2- 2 134.0248 0.09
134.0611 C8H8NO- 2 134.0611 -0.2
135.0326 C7H5NO2- 2 135.0326 0.11
135.0689 C8H9NO- 2 135.069 -0.63
158.0247 C9H4NO2- 2 158.0248 -0.09
163.0513 C8H7N2O2- 2 163.0513 0.01
177.0674 C9H9N2O2- 2 177.067 2.54
178.0748 C9H10N2O2- 1 178.0748 -0.12
182.0607 C12H8NO- 2 182.0611 -2.29
188.0272 C11H7ClN- 2 188.0273 -0.18
208.0404 C13H6NO2- 2 208.0404 0.06
217.0298 C12H8ClNO- 2 217.03 -0.92
218.0381 C12H9ClNO- 2 218.0378 1.33
244.017 C13H7ClNO2- 1 244.0171 -0.45
246.033 C13H9ClNO2- 1 246.0327 1.11
289.0749 C15H14ClN2O2- 1 289.0749 -0.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
59.0139 5856.2 12
78.0349 2657.3 5
106.0298 5334.3 11
116.0143 4641.4 9
118.03 3867.3 8
120.0454 301135.1 635
126.9955 35763.7 75
133.017 72773.2 153
134.0248 473717 999
134.0611 216204.2 455
135.0326 8858.2 18
135.0689 7736.9 16
158.0247 5114.4 10
163.0513 423039.6 892
177.0674 2566.6 5
178.0748 342458.9 722
182.0607 3446 7
188.0272 36274.4 76
208.0404 29236.4 61
217.0298 17386.5 36
218.0381 3252.4 6
244.017 421288.1 888
246.033 3981.7 8
289.0749 101028.7 213
//
