ACCESSION: MSBNK-Eawag-EQ306001
RECORD_TITLE: Iprodione; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3060

CH$NAME: Iprodione
CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-yl-1-imidazolidinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₃Cl₂N₃O₃
CH$EXACT_MASS: 329.03340
CH$SMILES: O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C
CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)
CH$LINK: CAS 36734-19-7
CH$LINK: CHEBI 28909
CH$LINK: KEGG C11208
CH$LINK: PUBCHEM CID:37517
CH$LINK: INCHIKEY ONUFESLQCSAYKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34418
CH$LINK: COMPTOX DTXSID3024154

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.0406
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407
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$SPLASH: splash10-0006-0092000000-4b4d473c67a3a8cccd2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0132 C2H2NO+ 1 56.0131 1.78
  98.984 CH4ClO3+ 1 98.9843 -3.21
  144.9601 C6H3Cl2+ 1 144.9606 -3.46
  161.9872 C6H6Cl2N+ 2 161.9872 0.43
  174.992 C4H9Cl2O3+ 1 174.9923 -2.09
  175.9957 C6N4O3+ 1 175.9965 -4.67
  216.9929 C8H7Cl2N2O+ 2 216.993 -0.67
  244.9879 C9H7Cl2N2O2+ 2 244.9879 -0.24
  262.9988 C9H9Cl2N2O3+ 1 262.9985 1.32
  287.9936 C10H8Cl2N3O3+ 1 287.9937 -0.39
  330.0405 C13H14Cl2N3O3+ 1 330.0407 -0.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0132 10857.5 1
  98.984 64903 8
  144.9601 11947.5 1
  161.9872 9079.1 1
  174.992 49385.6 6
  175.9957 21651.3 2
  216.9929 17844 2
  244.9879 7216755.1 999
  262.9988 18032.1 2
  287.9936 1424572 197
  330.0405 2657402.7 367
//