ACCESSION: MSBNK-Eawag-EQ306002
RECORD_TITLE: Iprodione; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-0006-0090000000-54d8e606127d65ea07ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.61
  74.0236 C2H4NO2+ 1 74.0237 -1.42
  98.9841 CH4ClO3+ 1 98.9843 -2.1
  161.9872 C6H6Cl2N+ 2 161.9872 -0.19
  166.0292 C8H7ClN2+ 2 166.0292 0.14
  167.0131 C8H6ClNO+ 3 167.0132 -0.92
  171.9714 C10HClO+ 2 171.971 1.84
  173.9872 C7H6Cl2N+ 2 173.9872 -0.06
  174.992 C4H9Cl2O3+ 1 174.9923 -1.63
  187.9663 C7H4Cl2NO+ 2 187.9664 -0.61
  199.9663 C8H4Cl2NO+ 2 199.9664 -0.53
  201.982 C8H6Cl2NO+ 2 201.9821 -0.28
  216.993 C8H7Cl2N2O+ 2 216.993 0.07
  226.9775 C9H5Cl2N2O+ 2 226.9773 0.77
  244.9879 C9H7Cl2N2O2+ 2 244.9879 0
  262.9985 C9H9Cl2N2O3+ 1 262.9985 0.25
  287.9937 C10H8Cl2N3O3+ 1 287.9937 -0.22
  330.0402 C13H14Cl2N3O3+ 1 330.0407 -1.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.013 83410.2 9
  74.0236 13773.3 1
  98.9841 257061.3 29
  161.9872 222238 25
  166.0292 87468.8 10
  167.0131 10032.2 1
  171.9714 98322.8 11
  173.9872 106814.1 12
  174.992 12920.1 1
  187.9663 201657.5 23
  199.9663 8796.8 1
  201.982 37066.9 4
  216.993 419361.6 48
  226.9775 20737.8 2
  244.9879 8590028.1 999
  262.9985 36679.7 4
  287.9937 359404.8 41
  330.0402 14394.3 1
//