ACCESSION: MSBNK-Eawag-EQ00306006
RECORD_TITLE: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-5900000000-c156c031ac2cf290dae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 -0.21
  84.9838 C4H2Cl+ 1 84.984 -1.41
  86.9633 C3ClO+ 2 86.9632 0.89
  108.9842 C6H2Cl+ 1 108.984 2.06
  120.0445 C7H6NO+ 2 120.0444 1.12
  123.995 C6H3ClN+ 1 123.9949 1.38
  125.0029 C6H4ClN+ 1 125.0027 1.77
  127.0183 C6H6ClN+ 2 127.0183 -0.07
  128.0024 C6H5ClO+ 2 128.0023 0.83
  129.0101 C6H6ClO+ 2 129.0102 -0.81
  130.0401 C7H4N3+ 2 130.04 0.8
  132.0446 C8H6NO+ 2 132.0444 1.54
  132.9606 C5H3Cl2+ 1 132.9606 -0.52
  138.0105 C7H5ClN+ 2 138.0105 0.23
  139.0062 C6H4ClN2+ 1 139.0058 3.57
  139.0186 C7H6ClN+ 1 139.0183 1.79
  145.9685 C6H4Cl2+ 1 145.9685 0.4
  152.9976 C7H4ClNO+ 3 152.9976 -0.23
  159.9716 C6H4Cl2N+ 2 159.9715 0.18
  160.9791 C6H5Cl2N+ 2 160.9794 -1.32
  161.9871 C6H6Cl2N+ 2 161.9872 -0.73
  162.9714 C6H5Cl2O+ 1 162.9712 1.39
  167.0133 C8H6ClNO+ 3 167.0132 0.48
  172.9667 C6H3Cl2N2+ 2 172.9668 -0.24
  173.9872 C7H6Cl2N+ 2 173.9872 -0.15
  187.9663 C7H4Cl2NO+ 2 187.9664 -0.61
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0131 650513 999
  84.9838 7809.8 11
  86.9633 7079 10
  108.9842 11524.6 17
  120.0445 12863.5 19
  123.995 32069.7 49
  125.0029 8381.1 12
  127.0183 150073.5 230
  128.0024 11895.3 18
  129.0101 21533.7 33
  130.0401 20699 31
  132.0446 16133.2 24
  132.9606 23190.5 35
  138.0105 120841.9 185
  139.0062 34705.1 53
  139.0186 101217.9 155
  145.9685 29405.4 45
  152.9976 139517.9 214
  159.9716 23659 36
  160.9791 35138.1 53
  161.9871 75577.9 116
  162.9714 23287 35
  167.0133 20164.2 30
  172.9667 81208.4 124
  173.9872 158723.2 243
  187.9663 42990.7 66
//
