ACCESSION: MSBNK-Eawag-EQ316653
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 337.1077
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1073
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$SPLASH: splash10-03xr-0900000000-2e8a6704f6ca50177d84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0224 C6H2N2- 1 102.0223 0.92
  130.0172 C7H2N2O- 2 130.0173 -0.09
  137.9989 C6H3ClN2- 2 137.999 -0.68
  164.9861 C7H2ClN2O- 1 164.9861 -0.27
  165.9939 C7H3ClN2O- 2 165.9939 -0.48
  167.0119 C9HN3O- 1 167.0125 -3.47
  192.0336 C9H7ClN3- 2 192.0334 1.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  102.0224 251523.7 16
  130.0172 757560.7 48
  137.9989 61255.4 3
  164.9861 15506025.2 999
  165.9939 12159232.3 783
  167.0119 50958.1 3
  192.0336 36303.9 2
  210.0436 198009.4471 12
//