ACCESSION: MSBNK-Eawag-EQ316606
RECORD_TITLE: Dimefuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9200000000-9faf9ee9918c65a0d4ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0133 C2H2NO+ 1 56.0131 3.03
61.9793 CHClN+ 1 61.9792 1.4
71.0604 C3H7N2+ 1 71.0604 -0.21
72.0444 C3H6NO+ 1 72.0444 -0.42
76.0181 C5H2N+ 1 76.0182 -0.73
78.0338 C5H4N+ 1 78.0338 0.19
79.029 C4H3N2+ 1 79.0291 -0.31
84.9839 C4H2Cl+ 1 84.984 -0.17
103.0291 C6H3N2+ 1 103.0291 -0.14
104.0369 C6H4N2+ 1 104.0369 -0.28
105.0447 C6H5N2+ 1 105.0447 -0.33
111.9948 C5H3ClN+ 2 111.9949 -0.21
112.99 C4H2ClN2+ 1 112.9901 -1.26
114.0104 C5H5ClN+ 2 114.0105 -0.82
120.032 C6H4N2O+ 2 120.0318 1.8
123.9948 C6H3ClN+ 2 123.9949 -0.19
130.0053 C5H5ClNO+ 2 130.0054 -0.75
131.0237 C7H3N2O+ 1 131.024 -1.9
132.0317 C7H4N2O+ 2 132.0318 -0.64
139.0057 C6H4ClN2+ 2 139.0058 -0.45
139.9897 C6H3ClNO+ 2 139.9898 -0.84
167.0006 C7H4ClN2O+ 2 167.0007 -0.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0133 1899962.3 9
61.9793 360439.5 1
71.0604 1049488.1 5
72.0444 197651449.2 999
76.0181 5123235.1 25
78.0338 632137 3
79.029 454568.4 2
84.9839 939627.7 4
103.0291 845252 4
104.0369 1245852.8 6
105.0447 870948.1 4
111.9948 9618409.7 48
112.99 551189.7 2
114.0104 382814.7 1
120.032 248654.5 1
123.9948 774081.3 3
130.0053 1415338.7 7
131.0237 637666.4 3
132.0317 1445653.5 7
139.0057 4653393.9 23
139.9897 25437627.7 128
167.0006 4090315 20
//
