ACCESSION: MSBNK-Eawag-EQ306006
RECORD_TITLE: Iprodione; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05g0-3900000000-e96c493811b30e20da25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  56.0131 C2H2NO+ 1 56.0131 0.89
  58.0288 C2H4NO+ 1 58.0287 1.2
  61.9792 CHClN+ 1 61.9792 0.43
  74.0237 C2H4NO2+ 1 74.0237 -0.06
  84.9839 C4H2Cl+ 1 84.984 -1.11
  98.9842 CH4ClO3+ 1 98.9843 -1.9
  104.0495 C7H6N+ 1 104.0495 -0.15
  108.9839 C6H2Cl+ 1 108.984 -0.22
  120.0445 C7H6NO+ 2 120.0444 1
  123.9948 C6H3ClN+ 2 123.9949 -0.11
  125.0026 C9HO+ 2 125.0022 3.11
  126.9945 C6H4ClO+ 2 126.9945 0.01
  127.0183 C6H6ClN+ 2 127.0183 -0.54
  128.0024 C6H5ClO+ 2 128.0023 0.28
  129.0101 C6H6ClO+ 2 129.0102 -0.46
  130.0399 C7H4N3+ 1 130.04 -0.49
  132.9606 C5H3Cl2+ 1 132.9606 -0.24
  138.0105 C7H5ClN+ 2 138.0105 0.12
  139.006 C6H4ClN2+ 1 139.0058 1.57
  139.0183 C7H6ClN+ 2 139.0183 -0.28
  144.9607 C6H3Cl2+ 1 144.9606 0.47
  145.9685 C6H4Cl2+ 1 145.9685 0.5
  146.9763 C6H5Cl2+ 1 146.9763 0.12
  152.9976 C7H4ClNO+ 3 152.9976 -0.21
  157.029 C7H8ClNO+ 3 157.0289 0.43
  158.9763 C7H5Cl2+ 1 158.9763 0.24
  159.9715 C6H4Cl2N+ 2 159.9715 0.06
  160.9794 C6H5Cl2N+ 2 160.9794 0.09
  161.9872 C6H6Cl2N+ 2 161.9872 -0.13
  162.9711 C6H5Cl2O+ 1 162.9712 -0.84
  166.0292 C8H7ClN2+ 2 166.0292 -0.1
  167.0132 C8H6ClNO+ 3 167.0132 -0.2
  171.9715 C10HClO+ 2 171.971 2.54
  172.9668 C6H3Cl2N2+ 2 172.9668 0.17
  173.9872 C7H6Cl2N+ 2 173.9872 -0.12
  177.9819 C6H6Cl2NO+ 2 177.9821 -0.99
  179.9959 C7H3ClN3O+ 2 179.9959 0.02
  181.0163 C8H6ClN2O+ 3 181.0163 -0.26
  187.9665 C7H4Cl2NO+ 2 187.9664 0.02
  198.9828 C8H5Cl2N2+ 2 198.9824 1.86
  199.9665 C8H4Cl2NO+ 2 199.9664 0.42
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0023 3370.1 4
  56.0131 707798 999
  58.0288 2329.3 3
  61.9792 8093.5 11
  74.0237 21305.4 30
  84.9839 13433.1 18
  98.9842 310366.9 438
  104.0495 13922.9 19
  108.9839 11397.9 16
  120.0445 15863.9 22
  123.9948 35630.8 50
  125.0026 9472.9 13
  126.9945 16466 23
  127.0183 222907.9 314
  128.0024 20330 28
  129.0101 43049 60
  130.0399 22848.7 32
  132.9606 29802.9 42
  138.0105 168347.7 237
  139.006 43877.6 61
  139.0183 183100.1 258
  144.9607 12949.8 18
  145.9685 46575.6 65
  146.9763 45171 63
  152.9976 268431.3 378
  157.029 9625.3 13
  158.9763 5007.9 7
  159.9715 72260.9 101
  160.9794 77756.1 109
  161.9872 247623.1 349
  162.9711 48688.9 68
  166.0292 20565.1 29
  167.0132 77800.4 109
  171.9715 76279.9 107
  172.9668 138501.4 195
  173.9872 588835.2 831
  177.9819 3471.7 4
  179.9959 13129.1 18
  181.0163 4907.4 6
  187.9665 193900.5 273
  198.9828 3119.4 4
  199.9665 24920.3 35
//