ACCESSION: MSBNK-LCSB-LU091305
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 9409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9407
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.967 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23498027.21875
MS$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$SPLASH: splash10-00di-9100000000-615e01f4c0e3ec7e18b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.25
72.0443 C3H6NO+ 2 72.0444 -1.01
75.0229 C6H3+ 1 75.0229 -0.78
79.0542 C6H7+ 1 79.0542 -0.28
86.9996 C4H4Cl+ 1 86.9996 0.41
94.0414 C6H6O+ 2 94.0413 0.61
98.9996 C5H4Cl+ 1 98.9996 0.3
106.0651 C7H8N+ 1 106.0651 -0.53
108.0444 C6H6NO+ 2 108.0444 0.34
110.9996 C6H4Cl+ 1 110.9996 0.39
118.0651 C8H8N+ 1 118.0651 -0.45
120.0809 C8H10N+ 1 120.0808 0.83
126.9947 C6H4ClO+ 1 126.9945 1.47
127.0542 C10H7+ 1 127.0542 -0.1
128.062 C10H8+ 1 128.0621 -0.49
129.0101 C6H6ClO+ 2 129.0102 -0.46
139.0057 C6H4ClN2+ 2 139.0058 -0.39
145.0648 C10H9O+ 2 145.0648 0.33
149.0153 C9H6Cl+ 2 149.0153 0.36
154.0651 C11H8N+ 2 154.0651 0.01
155.0604 C10H7N2+ 3 155.0604 0.34
155.0726 C11H9N+ 2 155.073 -1.95
163.0308 C10H8Cl+ 2 163.0309 -0.51
168.0569 C12H8O+ 2 168.057 -0.13
175.0312 C11H8Cl+ 2 175.0309 1.79
183.0679 C12H9NO+ 2 183.0679 0.04
190.0418 C11H9ClN+ 2 190.0418 -0.16
191.0257 C11H8ClO+ 2 191.0258 -0.67
218.0366 C12H9ClNO+ 2 218.0367 -0.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0131 172487.4 17
72.0443 9668572 999
75.0229 21268.1 2
79.0542 13118.3 1
86.9996 23512.6 2
94.0414 10901.1 1
98.9996 46151.5 4
106.0651 91010.6 9
108.0444 13293 1
110.9996 13941.5 1
118.0651 139758 14
120.0809 17647.6 1
126.9947 13237.9 1
127.0542 11029.1 1
128.062 195975.4 20
129.0101 80095 8
139.0057 141583.1 14
145.0648 59276.8 6
149.0153 17619.3 1
154.0651 41919 4
155.0604 81150.8 8
155.0726 41764.9 4
163.0308 258708.3 26
168.0569 21968.4 2
175.0312 12264.9 1
183.0679 38384.9 3
190.0418 63712.3 6
191.0257 11146.4 1
218.0366 136190.5 14
//
