ACCESSION: MSBNK-Eawag-EQ00306008
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0adi-9600000000-7cd367958bacc074543b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.34
  51.0229 C4H3+ 1 51.0229 0.15
  53.002 C3HO+ 1 53.0022 -2.77
  53.0385 C4H5+ 1 53.0386 -1.84
  56.0131 C2H2NO+ 1 56.0131 0.13
  63.0229 C5H3+ 1 63.0229 -0.17
  65.0386 C5H5+ 1 65.0386 -0.25
  72.9839 C3H2Cl+ 1 72.984 -0.64
  74.0151 C6H2+ 1 74.0151 -0.41
  75.0229 C6H3+ 1 75.0229 -0.28
  81.0335 C5H5O+ 1 81.0335 -0.27
  82.9449 CHCl2+ 1 82.945 -0.98
  84.9839 C4H2Cl+ 1 84.984 -0.33
  86.9633 C3ClO+ 2 86.9632 0.98
  86.9998 C4H4Cl+ 1 86.9996 1.84
  90.0338 C6H4N+ 1 90.0338 0.13
  92.0496 C6H6N+ 1 92.0495 1.77
  98.9995 C5H4Cl+ 1 98.9996 -1.41
  100.0072 C5H5Cl+ 1 100.0074 -2.34
  102.0337 C7H4N+ 1 102.0338 -1.63
  104.0496 C7H6N+ 1 104.0495 0.77
  108.984 C6H2Cl+ 1 108.984 0.24
  109.9918 C6H3Cl+ 1 109.9918 -0.2
  110.9999 C6H4Cl+ 1 110.9996 3.02
  123.9947 C6H3ClN+ 2 123.9949 -1.63
  125.0028 C6H4ClN+ 2 125.0027 0.79
  127.0184 C6H6ClN+ 2 127.0183 0.29
  129.01 C6H6ClO+ 2 129.0102 -1.05
  130.04 C7H4N3+ 2 130.04 0.1
  132.9607 C5H3Cl2+ 1 132.9606 0.17
  138.0105 C7H5ClN+ 2 138.0105 0.23
  139.0057 C6H4ClN2+ 2 139.0058 -0.39
  144.9603 C6H3Cl2+ 1 144.9606 -2.56
  145.9685 C6H4Cl2+ 1 145.9685 0.09
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.42
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.015 6859.9 34
  51.0229 26632 134
  53.002 4620.1 23
  53.0385 3917.3 19
  56.0131 149329.2 756
  63.0229 31493.2 159
  65.0386 22036.9 111
  72.9839 30201.7 153
  74.0151 197144.9 999
  75.0229 102579.8 519
  81.0335 11353.9 57
  82.9449 7072.5 35
  84.9839 8099.8 41
  86.9633 31005 157
  86.9998 4812.1 24
  90.0338 46312.5 234
  92.0496 16781.1 85
  98.9995 12851.4 65
  100.0072 15208.1 77
  102.0337 9949.9 50
  104.0496 22839.7 115
  108.984 186101 943
  109.9918 9225.9 46
  110.9999 8321.5 42
  123.9947 9957 50
  125.0028 45808.7 232
  127.0184 48336.5 244
  129.01 32082.8 162
  130.04 9519.1 48
  132.9607 21168.5 107
  138.0105 66228.5 335
  139.0057 34922.3 176
  144.9603 8086.8 40
  145.9685 12968.4 65
  172.9667 12773.5 64
//
