ACCESSION: MSBNK-Eawag-EQ316604
RECORD_TITLE: Dimefuron; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-9300000000-0f4411588da0a78d4626
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0132 C2H2NO+ 1 56.0131 2.32
71.0604 C3H7N2+ 1 71.0604 0.22
72.0443 C3H6NO+ 1 72.0444 -0.56
76.018 C5H2N+ 1 76.0182 -2.18
105.0447 C6H5N2+ 1 105.0447 -0.61
111.9948 C5H3ClN+ 2 111.9949 -0.12
114.0104 C5H5ClN+ 2 114.0105 -0.55
123.9947 C6H3ClN+ 2 123.9949 -1.07
130.0054 C5H5ClNO+ 2 130.0054 0.25
131.0239 C7H3N2O+ 2 131.024 -0.91
132.0318 C7H4N2O+ 2 132.0318 -0.41
139.0057 C6H4ClN2+ 2 139.0058 -0.52
139.9896 C6H3ClNO+ 2 139.9898 -0.98
142.0054 C6H5ClNO+ 2 142.0054 0.23
166.0167 C7H5ClN3+ 2 166.0167 0.05
167.0006 C7H4ClN2O+ 2 167.0007 -0.64
176.0215 C8H4N2O3+ 2 176.0216 -1.04
176.0817 C9H10N3O+ 2 176.0818 -0.9
177.0896 C9H11N3O+ 2 177.0897 -0.58
194.0923 C9H12N3O2+ 2 194.0924 -0.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0132 512623 1
71.0604 1643870 5
72.0443 276860668.5 999
76.018 440167.4 1
105.0447 959573.1 3
111.9948 1304246.6 4
114.0104 775105.7 2
123.9947 627478.8 2
130.0054 403662.6 1
131.0239 709843.7 2
132.0318 1035006.6 3
139.0057 4697832.5 16
139.9896 25245369.1 91
142.0054 442960.2 1
166.0167 1615295.8 5
167.0006 63280516.8 228
176.0215 1403866.7 5
176.0817 1751151.2 6
177.0896 407352.3 1
194.0923 461073.5 1
//
