ACCESSION: MSBNK-Eawag-EQ316605
RECORD_TITLE: Dimefuron; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3166
CH$NAME: Dimefuron
CH$NAME: 3-[4-(5-tert-butyl-2-keto-1,3,4-oxadiazol-3-yl)-3-chloro-phenyl]-1,1-dimethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H19ClN4O3
CH$EXACT_MASS: 338.11457
CH$SMILES: O=C2O\C(=N/N2c1c(Cl)cc(NC(=O)N(C)C)cc1)C(C)(C)C
CH$IUPAC: InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)
CH$LINK: CAS
34205-21-5
CH$LINK: PUBCHEM
CID:91612
CH$LINK: INCHIKEY
DHWRNDJOGMTCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82721
CH$LINK: COMPTOX
DTXSID6058059
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 339.122
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1218
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9200000000-c1b8d7115b0c3c15ce2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0132 C2H2NO+ 1 56.0131 2.5
71.0604 C3H7N2+ 1 71.0604 0.22
72.0443 C3H6NO+ 1 72.0444 -0.56
76.0181 C5H2N+ 1 76.0182 -1.39
78.0339 C5H4N+ 1 78.0338 0.44
79.029 C4H3N2+ 1 79.0291 -0.82
103.029 C6H3N2+ 1 103.0291 -0.82
104.0368 C6H4N2+ 1 104.0369 -1.05
105.0446 C6H5N2+ 1 105.0447 -1
106.0286 C6H4NO+ 1 106.0287 -0.94
111.9948 C5H3ClN+ 2 111.9949 -0.39
112.9901 C4H2ClN2+ 1 112.9901 -0.11
114.0105 C5H5ClN+ 2 114.0105 -0.03
123.9948 C6H3ClN+ 2 123.9949 -0.43
130.0053 C5H5ClNO+ 2 130.0054 -1.21
131.0238 C7H3N2O+ 2 131.024 -1.21
132.0318 C7H4N2O+ 2 132.0318 -0.03
139.0056 C6H4ClN2+ 2 139.0058 -0.81
139.9896 C6H3ClNO+ 2 139.9898 -0.98
166.0165 C7H5ClN3+ 2 166.0167 -0.85
167.0006 C7H4ClN2O+ 2 167.0007 -0.64
176.0215 C8H4N2O3+ 2 176.0216 -0.87
176.0818 C9H10N3O+ 2 176.0818 -0.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0132 1050175.5 4
71.0604 1487749.8 5
72.0443 261271738.7 999
76.0181 2011296.9 7
78.0339 411328.1 1
79.029 384771.7 1
103.029 618353.2 2
104.0368 407140.7 1
105.0446 899376.5 3
106.0286 459269.8 1
111.9948 5177999.9 19
112.9901 539783.8 2
114.0105 519503.6 1
123.9948 984563.4 3
130.0053 869809.1 3
131.0238 945703.7 3
132.0318 1826575.2 6
139.0056 6965025 26
139.9896 37126904.5 141
166.0165 766406.9 2
167.0006 23651457.2 90
176.0215 963966.6 3
176.0818 419402.3 1
//
