ACCESSION: MSBNK-Eawag-EQ316656
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 337.1077
MS$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$SPLASH: splash10-01q9-0900000000-eca0dd527b289176cc37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.56
  74.0036 C5N- 1 74.0036 -0.31
  101.0145 C6HN2- 1 101.0145 -0.11
  102.0224 C6H2N2- 1 102.0223 0.23
  103.0064 C6HNO- 2 103.0064 0.08
  130.0172 C7H2N2O- 2 130.0173 -0.09
  137.9994 C6H3ClN2- 1 137.999 2.58
  138.983 C6H2ClNO- 1 138.983 -0.22
  164.9861 C7H2ClN2O- 1 164.9861 -0.21
  165.994 C7H3ClN2O- 2 165.9939 0.07
  178.0178 C8H5ClN3- 2 178.0177 0.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.9985 223225.8 149
  74.0036 31769.1 21
  101.0145 39250 26
  102.0224 285744.5 191
  103.0064 29904.5 20
  130.0172 1492480.4 999
  137.9994 27285.7 18
  138.983 30238.5 20
  164.9861 1092414 731
  165.994 472948.1 316
  178.0178 30915.7 20
//