ACCESSION: MSBNK-Athens_Univ-AU346454
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3464

CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄OS
CH$EXACT_MASS: 435.9387064
CH$SMILES: c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120068-37-3
CH$LINK: CHEBI 83394
CH$LINK: KEGG C11099
CH$LINK: PUBCHEM CID:3352
CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3235
CH$LINK: COMPTOX DTXSID4034609

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.413 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 434.9325
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-003s-0391000000-4428966fce32d1360f4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.01 C7HF3N2- 3 170.0097 1.49
  182.0097 C8HF3N2- 3 182.0097 0.05
  183.0186 C5H3F4N2O- 2 183.0187 -0.64
  217.9874 C5H3ClF4N2O- 12 217.9876 -0.66
  243.9885 C9H2ClF3N3- 12 243.9895 -4.02
  249.9596 C5H3ClF4N2OS- 16 249.9596 0.08
  251.9572 C5H3[37]ClF4N2OS- 1 251.9561 4.35
  277.954 C9H2ClF3N2OS- 16 277.9534 2.14
  279.9519 C9H2[37]ClF3N2OS- 1 279.9499 7.14
  281.9928 C11H2ClF3N4- 8 281.9926 0.8
  317.9723 C11ClF5N4- 6 317.9737 -4.5
  329.9579 C11H3ClF6NS- 8 329.9584 -1.62
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  170.01 656 326
  182.0097 348 173
  183.0186 1480 736
  217.9874 536 266
  243.9885 420 208
  249.9596 2008 999
  251.9572 456 226
  277.954 1304 648
  279.9519 360 179
  281.9928 764 380
  317.9723 404 200
  329.9579 320 159
//