ACCESSION: MSBNK-Eawag-EQ00306004
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3060
CH$NAME: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide
CH$NAME: Iprodione
CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H13Cl2N3O3
CH$EXACT_MASS: 329.0333966
CH$SMILES: CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1
CH$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
AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.931 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12843620.78
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ab9-6900000000-4bbaa0278ebc736ac5da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 -0.15
  74.0236 C2H4NO2+ 1 74.0237 -1.14
  138.0107 C7H5ClN+ 1 138.0105 1.67
  152.9974 C7H4ClNO+ 3 152.9976 -1.53
  159.9718 C6H4Cl2N+ 1 159.9715 1.99
  160.9796 C6H5Cl2N+ 2 160.9794 1.81
  161.9871 C6H6Cl2N+ 2 161.9872 -0.63
  166.0289 C8H7ClN2+ 2 166.0292 -1.86
  167.0132 C8H6ClNO+ 3 167.0132 -0.52
  171.9714 C7H4Cl2N+ 2 171.9715 -0.81
  172.9669 C6H3Cl2N2+ 2 172.9668 0.9
  173.9871 C7H6Cl2N+ 2 173.9872 -0.51
  187.9664 C7H4Cl2NO+ 2 187.9664 -0.45
  199.9671 C8H4Cl2NO+ 1 199.9664 3.25
  201.9823 C8H6Cl2NO+ 2 201.9821 1.15
  216.9928 C8H7Cl2N2O+ 2 216.993 -0.77
  244.9878 C9H7Cl2N2O2+ 2 244.9879 -0.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0131 924110.2 999
  74.0236 45168.9 48
  138.0107 14466.8 15
  152.9974 31922.9 34
  159.9718 13780.5 14
  160.9796 16385.4 17
  161.9871 335907.8 363
  166.0289 30798.8 33
  167.0132 76316.1 82
  171.9714 127520.4 137
  172.9669 13709.3 14
  173.9871 416538.3 450
  187.9664 249580.6 269
  199.9671 20691.4 22
  201.9823 13788.7 14
  216.9928 35451.8 38
  244.9878 71282.2 77
//
