ACCESSION: MSBNK-Eawag-EQ316602
RECORD_TITLE: Dimefuron; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00xr-9622000000-cf8cf49027e1752b283a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 -0.42
  139.9898 C6H3ClNO+ 2 139.9898 -0.06
  167.0006 C7H4ClN2O+ 2 167.0007 -0.64
  176.0819 C9H10N3O+ 2 176.0818 0.29
  177.0897 C9H11N3O+ 2 177.0897 -0.02
  194.0114 C8H5ClN3O+ 2 194.0116 -0.65
  210.9906 C8H4ClN2O3+ 1 210.9905 0.4
  212.0584 C9H11ClN3O+ 2 212.0585 -0.41
  222.0795 C11H13ClN3+ 3 222.0793 1.16
  256.0482 C10H11ClN3O3+ 1 256.0483 -0.45
  294.0638 C13H13ClN3O3+ 1 294.064 -0.83
  295.1319 C14H20ClN4O+ 1 295.132 -0.46
  339.1218 C15H20ClN4O3+ 1 339.1218 -0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.0444 207460459 999
  139.9898 670671.3 3
  167.0006 152846677.8 736
  176.0819 756917.6 3
  177.0897 399105.9 1
  194.0114 508554.2 2
  210.9906 1661358.2 8
  212.0584 6325903.2 30
  222.0795 520373.9 2
  256.0482 28399770.4 136
  294.0638 1807691.7 8
  295.1319 11359504.6 54
  339.1218 68276443 328
//