ACCESSION: MSBNK-Eawag-EQ00306005
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-42888c3325a663db2602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 -0.01
  74.0236 C2H4NO2+ 1 74.0237 -0.83
  123.9949 C6H3ClN+ 2 123.9949 0.58
  127.0184 C6H6ClN+ 2 127.0183 0.23
  132.9609 C5H3Cl2+ 1 132.9606 1.89
  138.0105 C7H5ClN+ 2 138.0105 0.23
  139.0062 C6H4ClN2+ 1 139.0058 2.91
  139.0185 C7H6ClN+ 2 139.0183 1.46
  146.9767 C6H5Cl2+ 1 146.9763 2.81
  152.9975 C7H4ClNO+ 3 152.9976 -0.53
  159.9714 C6H4Cl2N+ 2 159.9715 -0.87
  160.9795 C6H5Cl2N+ 2 160.9794 0.67
  161.9871 C6H6Cl2N+ 2 161.9872 -0.45
  162.9711 C6H5Cl2O+ 1 162.9712 -0.86
  167.0133 C8H6ClNO+ 3 167.0132 0.21
  172.9668 C6H3Cl2N2+ 2 172.9668 0.2
  173.9872 C7H6Cl2N+ 2 173.9872 -0.15
  187.9665 C7H4Cl2NO+ 2 187.9664 0.12
  199.9668 C8H4Cl2NO+ 2 199.9664 1.73
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0131 692293.9 999
  74.0236 15895 22
  123.9949 10576.7 15
  127.0184 74404.4 107
  132.9609 7188.4 10
  138.0105 48357 69
  139.0062 14863.4 21
  139.0185 53979.9 77
  146.9767 15578.3 22
  152.9975 89493.9 129
  159.9714 20058.9 28
  160.9795 24703.8 35
  161.9871 157080.6 226
  162.9711 8578.7 12
  167.0133 45923.7 66
  172.9668 34381.7 49
  173.9872 282999 408
  187.9665 122841 177
  199.9668 11135 16
//
