ACCESSION: MSBNK-Eawag-EQ306005
RECORD_TITLE: Iprodione; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3060

CH$NAME: Iprodione
CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-yl-1-imidazolidinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₃Cl₂N₃O₃
CH$EXACT_MASS: 329.03340
CH$SMILES: O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C
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$LINK: CHEMSPIDER 34418
CH$LINK: COMPTOX DTXSID3024154

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.0406
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-05fr-3900000000-8ba80bc4c8fb842ccb6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  56.0132 C2H2NO+ 1 56.0131 1.07
  58.0288 C2H4NO+ 1 58.0287 0.69
  61.9792 CHClN+ 1 61.9792 0.11
  74.0236 C2H4NO2+ 1 74.0237 -0.47
  84.9839 C4H2Cl+ 1 84.984 -0.76
  98.9842 CH4ClO3+ 1 98.9843 -1.6
  104.0492 C7H6N+ 1 104.0495 -2.26
  108.9838 C6H2Cl+ 1 108.984 -1.78
  120.0442 C7H6NO+ 1 120.0444 -1.67
  123.9948 C6H3ClN+ 2 123.9949 -0.67
  125.0024 C9HO+ 2 125.0022 1.59
  126.9943 C6H4ClO+ 1 126.9945 -1.33
  127.0183 C6H6ClN+ 2 127.0183 -0.38
  128.0022 C6H5ClO+ 1 128.0023 -1.2
  129.0101 C6H6ClO+ 2 129.0102 -0.38
  130.04 C7H4N3+ 1 130.04 -0.18
  132.9606 C5H3Cl2+ 1 132.9606 -0.62
  138.0105 C7H5ClN+ 2 138.0105 0.34
  139.006 C6H4ClN2+ 1 139.0058 2.14
  139.0183 C7H6ClN+ 2 139.0183 -0.06
  144.9602 C6H3Cl2+ 1 144.9606 -2.91
  145.9685 C6H4Cl2+ 1 145.9685 0.3
  146.9764 C6H5Cl2+ 1 146.9763 0.8
  152.9975 C7H4ClNO+ 3 152.9976 -0.28
  157.0291 C7H8ClNO+ 3 157.0289 1.13
  158.9761 C7H5Cl2+ 1 158.9763 -1.02
  159.9716 C6H4Cl2N+ 2 159.9715 0.62
  160.9793 C6H5Cl2N+ 2 160.9794 -0.29
  161.9872 C6H6Cl2N+ 2 161.9872 -0.13
  162.9712 C6H5Cl2O+ 1 162.9712 -0.16
  166.0293 C8H7ClN2+ 2 166.0292 0.2
  167.0132 C8H6ClNO+ 3 167.0132 -0.2
  171.9715 C10HClO+ 2 171.971 2.59
  172.9668 C6H3Cl2N2+ 2 172.9668 0.12
  173.9872 C7H6Cl2N+ 2 173.9872 -0.06
  177.982 C6H6Cl2NO+ 2 177.9821 -0.54
  179.9963 C7H3ClN3O+ 1 179.9959 2.3
  181.0164 C8H6ClN2O+ 3 181.0163 0.4
  187.9664 C7H4Cl2NO+ 2 187.9664 -0.03
  191.9978 C7H8Cl2NO+ 2 191.9977 0.44
  199.9664 C8H4Cl2NO+ 2 199.9664 -0.48
  201.982 C8H6Cl2NO+ 2 201.9821 -0.28
  213.9458 C8H2Cl2NO2+ 1 213.9457 0.23
  216.9932 C8H7Cl2N2O+ 2 216.993 0.9
  226.9774 C9H5Cl2N2O+ 2 226.9773 0.11
  244.9879 C9H7Cl2N2O2+ 2 244.9879 -0.12
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0023 1732.3 2
  56.0132 833010.7 977
  58.0288 3744.9 4
  61.9792 2427.3 2
  74.0236 47552.8 55
  84.9839 3891.2 4
  98.9842 321737.7 377
  104.0492 2328.5 2
  108.9838 3115.9 3
  120.0442 8077.4 9
  123.9948 8901 10
  125.0024 3021.6 3
  126.9943 8871.3 10
  127.0183 109891.7 128
  128.0022 9761.1 11
  129.0101 12361.2 14
  130.04 8553.6 10
  132.9606 4802.5 5
  138.0105 69202.9 81
  139.006 17353.9 20
  139.0183 85945.5 100
  144.9602 3061.8 3
  145.9685 14632.3 17
  146.9764 23509.5 27
  152.9975 149306.7 175
  157.0291 3193.4 3
  158.9761 2934.3 3
  159.9716 53703.2 63
  160.9793 65201.1 76
  161.9872 521886 612
  162.9712 29941.8 35
  166.0293 41979.7 49
  167.0132 151536.1 177
  171.9715 216708.3 254
  172.9668 67956.7 79
  173.9872 851141.6 999
  177.982 4604.4 5
  179.9963 16219.9 19
  181.0164 12573.3 14
  187.9664 421954.3 495
  191.9978 9665.9 11
  199.9664 40532.3 47
  201.982 11752.4 13
  213.9458 2914.5 3
  216.9932 14358.9 16
  226.9774 17078.9 20
  244.9879 26349.2 30
//