ACCESSION: MSBNK-Eawag-EQ316654
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 337.1077
MS$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$SPLASH: splash10-03xr-0900000000-6686d962586eecc54035
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.56
  101.0143 C6HN2- 1 101.0145 -1.7
  102.0224 C6H2N2- 1 102.0223 0.42
  130.0173 C7H2N2O- 2 130.0173 -0.01
  137.9991 C6H3ClN2- 2 137.999 0.33
  138.9831 C6H2ClNO- 1 138.983 0.22
  163.9883 C5H5ClO4- 1 163.9882 0.46
  164.9861 C7H2ClN2O- 1 164.9861 -0.33
  165.9939 C7H3ClN2O- 2 165.9939 -0.48
  178.0176 C8H5ClN3- 2 178.0177 -0.61
  191.9975 C8H3ClN3O- 2 191.997 2.64
  192.0339 C9H7ClN3- 2 192.0334 2.72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9985 46499.5 4
  101.0143 27545.2 2
  102.0224 319325.4 32
  130.0173 2415035.7 248
  137.9991 207910.1 21
  138.9831 61946.3 6
  163.9883 48627.1 5
  164.9861 9715134 999
  165.9939 6928674.5 712
  178.0176 34480.4 3
  191.9975 35947 3
  192.0339 32463.4 3
//