ACCESSION: MSBNK-Athens_Univ-AU242258
RECORD_TITLE: Fipronil desulfinyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2422

CH$NAME: Fipronil desulfinyl
CH$NAME: Desulfinylfipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄
CH$EXACT_MASS: 387.9717208
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
CH$LINK: CAS 205650-65-3
CH$LINK: CHEBI 83489
CH$LINK: PUBCHEM CID:22673275
CH$LINK: INCHIKEY JWKXVHLIRTVXLD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11542895
CH$LINK: COMPTOX DTXSID0043719

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.223 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 350.9879
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9644
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0udi-0009000000-1ef9dd8e7b3253808fa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  281.9913 C11H2ClF3N4- 2 281.9926 -4.37
  330.9798 C12HClF5N4- 1 330.9815 -5.38
  350.988 C12H2ClF6N4- 1 350.9878 0.64
  351.9902 C11[13]CH2ClF6N4- 1 351.9906 -1.14
  352.985 C12H2[37]ClF6N4- 1 352.9843 2.07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  281.9913 17092 20
  330.9798 7600 8
  350.988 850484 999
  351.9902 65408 76
  352.985 181196 212
//