ACCESSION: MSBNK-CASMI_2016-SM842603
RECORD_TITLE: Chloroxuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8426
CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H15ClN2O2
CH$EXACT_MASS: 290.08221
CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
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$LINK: CHEMSPIDER
15299
CH$LINK: COMPTOX
DTXSID7040287
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.638 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.0892
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00dl-9070000000-249e669aa28c41050709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0133 C2H2NO+ 1 56.0131 3.07
70.04 C2H4N3+ 1 70.04 0.92
72.0444 C3H6NO+ 1 72.0444 0.77
106.0651 C7H8N+ 1 106.0651 -0.65
118.0652 C8H8N+ 1 118.0651 0.24
119.073 C8H9N+ 1 119.073 0.05
120.0806 C8H10N+ 1 120.0808 -1.79
126.9944 C6H4ClO+ 1 126.9945 -0.98
147.0679 C9H9NO+ 2 147.0679 0.33
163.0309 C10H8Cl+ 1 163.0309 0.09
163.0865 C9H11N2O+ 1 163.0866 -0.69
164.0945 C9H12N2O+ 1 164.0944 0.36
218.0368 C12H9ClNO+ 2 218.0367 0.36
246.0316 C13H9ClNO2+ 1 246.0316 -0.01
291.0896 C15H16ClN2O2+ 1 291.0895 0.25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
56.0133 780297 3
70.04 5286555 25
72.0444 203569280 999
106.0651 542304.2 2
118.0652 3317829.5 16
119.073 1042427.3 5
120.0806 371162 1
126.9944 453605.8 2
147.0679 1614797.8 7
163.0309 1675649 8
163.0865 1127976.5 5
164.0945 6231268 30
218.0368 7364475.5 36
246.0316 440838.9 2
291.0896 166706496 818
//
