ACCESSION: MSBNK-Eawag-EQ00306007
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a6r-5900000000-c49c7102531d1c6b212f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.35
  56.0131 C2H2NO+ 1 56.0131 0.4
  63.0231 C5H3+ 1 63.0229 2.67
  65.0385 C5H5+ 1 65.0386 -0.6
  74.0151 C6H2+ 1 74.0151 -0.61
  75.0229 C6H3+ 1 75.0229 -0.69
  84.984 C4H2Cl+ 1 84.984 0.3
  86.9633 C3ClO+ 2 86.9632 1.5
  86.9997 C4H4Cl+ 1 86.9996 1.58
  90.034 C6H4N+ 1 90.0338 1.49
  92.0494 C6H6N+ 1 92.0495 -0.71
  98.9995 C5H4Cl+ 1 98.9996 -0.72
  102.034 C7H4N+ 1 102.0338 1.81
  104.0495 C7H6N+ 1 104.0495 0.11
  108.984 C6H2Cl+ 1 108.984 0.87
  110.9995 C6H4Cl+ 1 110.9996 -0.83
  112.0075 C6H5Cl+ 1 112.0074 0.93
  120.0443 C7H6NO+ 2 120.0444 -0.41
  123.995 C6H3ClN+ 1 123.9949 1.13
  125.0028 C6H4ClN+ 2 125.0027 0.67
  127.0183 C6H6ClN+ 2 127.0183 0.17
  128.0023 C6H5ClO+ 2 128.0023 -0.01
  129.0102 C6H6ClO+ 2 129.0102 0.02
  130.0403 C7H4N3+ 1 130.04 2.56
  132.0443 C8H6NO+ 2 132.0444 -0.65
  132.9606 C5H3Cl2+ 1 132.9606 -0.4
  138.0105 C7H5ClN+ 2 138.0105 0.23
  139.0057 C6H4ClN2+ 2 139.0058 -0.28
  139.0182 C7H6ClN+ 2 139.0183 -1.06
  144.9603 C6H3Cl2+ 1 144.9606 -2.25
  145.9682 C6H4Cl2+ 1 145.9685 -1.48
  152.9976 C7H4ClNO+ 3 152.9976 -0.13
  160.9791 C6H5Cl2N+ 2 160.9794 -1.32
  162.971 C6H5Cl2O+ 1 162.9712 -1.05
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.33
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0229 14359.4 42
  56.0131 339892.3 999
  63.0231 5208.7 15
  65.0385 6317.4 18
  74.0151 36292.2 106
  75.0229 58960.1 173
  84.984 9619.4 28
  86.9633 36093.4 106
  86.9997 5679.8 16
  90.034 22104.3 64
  92.0494 7191.7 21
  98.9995 9469 27
  102.034 17107.3 50
  104.0495 29185.8 85
  108.984 133900.8 393
  110.9995 11770.4 34
  112.0075 18922.1 55
  120.0443 11966.5 35
  123.995 32665.9 96
  125.0028 61197.8 179
  127.0183 123471 362
  128.0023 9199.2 27
  129.0102 37676.1 110
  130.0403 21764.2 63
  132.0443 7512.5 22
  132.9606 38456.2 113
  138.0105 135128.1 397
  139.0057 43129.9 126
  139.0182 41041.1 120
  144.9603 21393 62
  145.9682 38243.4 112
  152.9976 57906.6 170
  160.9791 13052.9 38
  162.971 13916.5 40
  172.9667 57706.1 169
//
