ACCESSION: MSBNK-Eawag-EQ316603
RECORD_TITLE: Dimefuron; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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-9400000000-6379a21dd28f22149059
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0603 C3H7N2+ 1 71.0604 -0.35
72.0444 C3H6NO+ 1 72.0444 -0.42
139.0056 C6H4ClN2+ 2 139.0058 -0.95
139.9897 C6H3ClNO+ 2 139.9898 -0.7
142.0056 C6H5ClNO+ 2 142.0054 1.14
166.0167 C7H5ClN3+ 2 166.0167 0.05
167.0006 C7H4ClN2O+ 2 167.0007 -0.46
170.0478 C7H9ClN3+ 2 170.048 -1.07
176.0215 C8H4N2O3+ 2 176.0216 -0.99
176.0817 C9H10N3O+ 2 176.0818 -0.9
177.0894 C9H11N3O+ 2 177.0897 -1.54
194.0924 C9H12N3O2+ 2 194.0924 -0.02
210.9906 C8H4ClN2O3+ 1 210.9905 0.54
212.0585 C9H11ClN3O+ 2 212.0585 -0.12
222.0792 C11H13ClN3+ 2 222.0793 -0.19
256.0484 C10H11ClN3O3+ 1 256.0483 0.06
295.1318 C14H20ClN4O+ 1 295.132 -0.76
339.1216 C15H20ClN4O3+ 1 339.1218 -0.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
71.0603 1149353.3 4
72.0444 273725752.3 999
139.0056 1007923.7 3
139.9897 5560053.3 20
142.0056 782339.4 2
166.0167 513405.8 1
167.0006 124172262.6 453
170.0478 362926.9 1
176.0215 1394949.7 5
176.0817 2255376.3 8
177.0894 478662 1
194.0924 1162892.8 4
210.9906 1450854.3 5
212.0585 6128071.5 22
222.0792 1246059.5 4
256.0484 806134 2
295.1318 458860.5 1
339.1216 458826.7 1
//
