ACCESSION: MSBNK-Eawag-EQ00306009
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-22a43a7fc85feb41074d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.49
  51.023 C4H3+ 1 51.0229 0.97
  53.0022 C3HO+ 1 53.0022 -0.75
  53.0385 C4H5+ 1 53.0386 -1.62
  56.0131 C2H2NO+ 1 56.0131 -0.01
  62.0151 C5H2+ 1 62.0151 -0.38
  63.0229 C5H3+ 1 63.0229 -0.05
  65.0386 C5H5+ 1 65.0386 0.1
  72.984 C3H2Cl+ 1 72.984 0.61
  74.0151 C6H2+ 1 74.0151 -0.51
  75.0229 C6H3+ 1 75.0229 -0.69
  76.0181 C5H2N+ 1 76.0182 -0.79
  77.0385 C6H5+ 1 77.0386 -1.59
  81.0335 C5H5O+ 1 81.0335 0.58
  84.9839 C4H2Cl+ 1 84.984 -0.78
  86.9631 C3ClO+ 1 86.9632 -1.74
  90.0339 C6H4N+ 1 90.0338 0.47
  95.049 C6H7O+ 1 95.0491 -1.78
  98.9997 C5H4Cl+ 1 98.9996 0.67
  108.9839 C6H2Cl+ 1 108.984 -0.18
  109.9917 C6H3Cl+ 1 109.9918 -1.17
  127.0184 C6H6ClN+ 2 127.0183 0.41
  129.0103 C6H6ClO+ 2 129.0102 0.96
  138.0108 C7H5ClN+ 1 138.0105 2
  139.0057 C6H4ClN2+ 2 139.0058 -0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0151 19974.8 47
  51.023 40014.6 95
  53.0022 7971.4 18
  53.0385 5969.8 14
  56.0131 65280.9 155
  62.0151 13975.5 33
  63.0229 52041.7 123
  65.0386 32920.3 78
  72.984 40387 96
  74.0151 419747.1 999
  75.0229 156920.8 373
  76.0181 15312.4 36
  77.0385 9493.5 22
  81.0335 5822.7 13
  84.9839 27117.8 64
  86.9631 5962.3 14
  90.0339 38518.5 91
  95.049 21377.7 50
  98.9997 8979.6 21
  108.9839 91627.8 218
  109.9917 4963.6 11
  127.0184 12938.8 30
  129.0103 14557 34
  138.0108 16766.2 39
  139.0057 21153.6 50
//
