ACCESSION: MSBNK-LCSB-LU091304
RECORD_TITLE: Chloroxuron; LC-ESI-QFT; MS2; CE: 60; 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 9436
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9434
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 23328990.84375
MS$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$SPLASH: splash10-00di-9000000000-01a8850a0a51cb02a3b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.12
72.0443 C3H6NO+ 2 72.0444 -0.9
73.0396 C2H5N2O+ 1 73.0396 -1.21
94.0414 C6H6O+ 2 94.0413 0.77
98.9996 C5H4Cl+ 1 98.9996 0.06
106.0651 C7H8N+ 1 106.0651 -0.17
118.0651 C8H8N+ 1 118.0651 -0.12
119.0731 C8H9N+ 1 119.073 0.87
120.0809 C8H10N+ 1 120.0808 0.89
126.9945 C6H4ClO+ 1 126.9945 -0.28
128.062 C10H8+ 1 128.0621 -0.25
129.0102 C6H6ClO+ 2 129.0102 0.48
139.0058 C6H4ClN2+ 2 139.0058 0.38
145.065 C10H9O+ 2 145.0648 1.38
147.068 C9H9NO+ 2 147.0679 1.21
154.0653 C11H8N+ 1 154.0651 1.39
155.0604 C10H7N2+ 3 155.0604 0.14
155.0729 C11H9N+ 2 155.073 -0.17
163.0308 C10H8Cl+ 2 163.0309 -0.41
163.0864 C9H11N2O+ 2 163.0866 -1.01
183.068 C12H9NO+ 2 183.0679 0.88
190.0418 C11H9ClN+ 2 190.0418 0.08
218.0367 C12H9ClNO+ 2 218.0367 -0.11
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0131 96779.9 8
72.0443 11041997 999
73.0396 11998.3 1
94.0414 11599 1
98.9996 16752.3 1
106.0651 83046.3 7
118.0651 205181 18
119.0731 33876.8 3
120.0809 28553.2 2
126.9945 35763.4 3
128.062 57164 5
129.0102 15004.7 1
139.0058 29183.9 2
145.065 14584.8 1
147.068 13042.1 1
154.0653 16226.1 1
155.0604 26038.4 2
155.0729 16226.4 1
163.0308 266689.3 24
163.0864 42560.4 3
183.068 30620.1 2
190.0418 59432.2 5
218.0367 428098.9 38
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