ACCESSION: MSBNK-Eawag-EQ365853
RECORD_TITLE: Diclazuril; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3658

CH$NAME: Diclazuril
CH$NAME: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₉Cl₃N₄O₂
CH$EXACT_MASS: 405.97911
CH$SMILES: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
CH$IUPAC: InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
CH$LINK: CAS 101831-37-2
CH$LINK: PUBCHEM CID:456389
CH$LINK: INCHIKEY ZSZFUDFOPOMEET-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 401855
CH$LINK: COMPTOX DTXSID4046787

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 404.9721
MS$FOCUSED_ION: PRECURSOR_M/Z 404.9718
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-001i-0049000000-cbfb6f78b658b26cf058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  222.9713 C9H3Cl2N3- 3 222.971 1.65
  235.0073 C14H4ClN2- 2 235.0068 2.09
  263.002 C12H7Cl2N3- 2 263.0023 -0.92
  266.9547 C13H6Cl3- 1 266.9541 2.33
  296.9871 C17H7Cl2O- 2 296.9879 -3.01
  297.995 C15H6Cl2N3- 2 297.9944 1.96
  298.9789 C12H8Cl3N3- 2 298.9789 -0.2
  305.9528 C14H5Cl3N2- 2 305.9524 1.5
  306.9607 C14H6Cl3N2- 2 306.9602 1.65
  333.9718 C15H7Cl3N3- 1 333.9711 2.02
  334.9557 C15H6Cl3N2O- 1 334.9551 1.64
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  222.9713 107384.8 59
  235.0073 46849.5 26
  263.002 53494.6 29
  266.9547 22343 12
  296.9871 17059.1 9
  297.995 6769.5 3
  298.9789 808303.2 451
  305.9528 95940.5 53
  306.9607 72891.1 40
  333.9718 1789325.1 999
  334.9557 322507 180
//