ACCESSION: MSBNK-Athens_Univ-AU242157
RECORD_TITLE: Fipronil sulfone; LC-ESI-QTOF; MS2; CE: 10 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 2421

CH$NAME: Fipronil sulfone
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄O₂S
CH$EXACT_MASS: 451.9336210
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120068-36-2
CH$LINK: CHEBI 83487
CH$LINK: PUBCHEM CID:3078139
CH$LINK: INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2336427
CH$LINK: COMPTOX DTXSID6074750

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.876 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 450.9267
MS$FOCUSED_ION: PRECURSOR_M/Z 450.9263
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$SPLASH: splash10-0ik9-0000900000-1b1fbb228f864b784198
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  281.9928 C11H2ClF3N4- 12 281.9926 0.75
  414.95 C12H2ClF6N4O2S- 1 414.9497 0.75
  415.9522 C11[13]CH2ClF6N4O2S- 1 415.9525 -0.76
  416.9468 C12H2[37]ClF6N4O2S- 1 416.9462 1.47
  417.9485 C12H2Cl2F6N4O2- 1 417.9464 4.97
  450.9267 C12H3Cl2F6N4O2S- 1 450.9263 0.86
  451.9293 C11[13]CH3Cl2F6N4O2S- 1 451.9292 0.32
  452.9236 C12H3Cl[37]ClF6N4O2S- 1 452.9228 1.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  281.9928 2492 5
  414.95 439924 999
  415.9522 38392 87
  416.9468 98240 223
  417.9485 6180 14
  450.9267 270008 613
  451.9293 27052 61
  452.9236 167160 379
//