ACCESSION: MSBNK-LCSB-LU091355
RECORD_TITLE: Chloroxuron; LC-ESI-QFT; MS2; CE: 75; 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 4920
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4918
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4567950.371094
MS$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$SPLASH: splash10-0089-0900000000-18cf1e7537f3ae643e93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 2 65.0033 0.67
78.0349 C5H4N- 1 78.0349 -0.06
90.035 C6H4N- 1 90.0349 0.4
93.0346 C6H5O- 2 93.0346 -0.13
105.0222 C6H3NO- 2 105.022 1.59
106.0298 C6H4NO- 2 106.0298 -0.15
107.0377 C6H5NO- 2 107.0377 0.09
118.0298 C7H4NO- 2 118.0298 0.04
119.0376 C7H5NO- 2 119.0377 -0.37
120.0455 C7H6NO- 2 120.0455 -0.28
126.9956 C6H4ClO- 1 126.9956 0.05
133.0169 C7H3NO2- 2 133.0169 0.05
134.0248 C7H4NO2- 2 134.0248 0.2
134.0611 C8H8NO- 2 134.0611 -0.2
135.0327 C7H5NO2- 2 135.0326 0.67
158.0246 C9H4NO2- 2 158.0248 -0.76
163.0513 C8H7N2O2- 2 163.0513 0.1
178.0747 C9H10N2O2- 1 178.0748 -0.29
188.0273 C11H7ClN- 2 188.0273 0.47
208.0399 C13H6NO2- 2 208.0404 -2.58
244.0169 C13H7ClNO2- 1 244.0171 -0.77
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0033 4466.4 6
78.0349 97795.4 138
90.035 3291.7 4
93.0346 10214.3 14
105.0222 3997.4 5
106.0298 149099.5 210
107.0377 6836.1 9
118.0298 48137 67
119.0376 4004.4 5
120.0455 606213.6 855
126.9956 60216 85
133.0169 18673.3 26
134.0248 707685.9 999
134.0611 224612.7 317
135.0327 6878.8 9
158.0246 7877.2 11
163.0513 28877.7 40
178.0747 3696.2 5
188.0273 2713.5 3
208.0399 2270.6 3
244.0169 3922.2 5
//
