ACCESSION: MSBNK-Eawag-EQ365854
RECORD_TITLE: Diclazuril; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-006t-0091000000-49927893ec77b288542e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  186.9944 C9H2ClN3- 1 186.9943 0.62
  222.9713 C9H3Cl2N3- 3 222.971 1.7
  235.0072 C14H4ClN2- 2 235.0068 1.66
  236.0148 C14H5ClN2- 2 236.0147 0.53
  263.002 C12H7Cl2N3- 2 263.0023 -0.8
  266.9547 C13H6Cl3- 1 266.9541 2.33
  296.9879 C17H7Cl2O- 2 296.9879 -0.15
  297.9947 C15H6Cl2N3- 2 297.9944 0.85
  298.9789 C12H8Cl3N3- 2 298.9789 0
  305.9529 C14H5Cl3N2- 2 305.9524 1.7
  333.9714 C15H7Cl3N3- 1 333.9711 0.77
  334.9564 C15H6Cl3N2O- 1 334.9551 3.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  186.9944 17015.7 102
  222.9713 106582.8 641
  235.0072 71705.5 431
  236.0148 6289.5 37
  263.002 91942.3 553
  266.9547 12196.2 73
  296.9879 18125.4 109
  297.9947 4267.4 25
  298.9789 165956 999
  305.9529 67620.7 407
  333.9714 22734.7 136
  334.9564 3860.5 23
//