ACCESSION: MSBNK-Athens_Univ-AU242160
RECORD_TITLE: Fipronil sulfone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.886 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 450.9257
MS$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$SPLASH: splash10-001i-0090000000-9ff2177023d14fbc1000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9572 CH2ClF2NS- 3 132.957 1.84
  170.0092 C7HF3N2- 7 170.0097 -2.98
  182.0095 C8HF3N2- 7 182.0097 -1.28
  183.0171 C8H2F3N2- 6 183.0176 -2.39
  184.0193 C7[13]CH2F3N2- 1 184.0204 -5.63
  198.0014 C6H3FN4OS- 13 198.0017 -1.65
  217.9849 C8H2ClF3N2- 26 217.9864 -6.8
  218.009 C11HF3N2- 8 218.0097 -3.45
  219.0113 C10[13]CHF3N2- 1 219.0125 -5.66
  219.9816 C8H2[37]ClF3N2- 1 219.9829 -6.01
  227.0163 C11HF2N4- 9 227.0175 -5.15
  233.9801 C8H2ClF3N2O- 24 233.9813 -5.08
  235.9781 C8H2[37]ClF3N2O- 1 235.9778 1.03
  241.9778 C6H2F4N2O2S- 23 241.9779 -0.35
  243.9892 C9H2ClF3N3- 19 243.9895 -1.33
  244.9923 C8[13]CH2ClF3N3- 1 244.9923 0.02
  245.9853 C9H2[37]ClF3N3- 1 245.986 -2.67
  246.0153 C11HF3N4- 7 246.0159 -2.24
  246.9872 C12H2ClF2N2- 21 246.988 -3.31
  247.0182 C10[13]CHF3N4- 1 247.0187 -2.02
  253.9862 C11H2ClF3N2- 24 253.9864 -0.66
  257.988 C10H2F4N2S- 20 257.988 -0.04
  259.9831 C12HClF2N3- 19 259.9833 -0.58
  261.9853 C8H3ClF6N- 17 261.9864 -4.1
  262.987 C7[13]CH3ClF6N- 1 262.9892 -8.17
  263.9822 C8H3[37]ClF6N- 1 263.9829 -2.38
  271.9844 C10H2ClF3N3O- 20 271.9844 -0.14
  281.9922 C11H2ClF3N4- 11 281.9926 -1.31
  282.994 C10[13]CH2ClF3N4- 1 282.9954 -4.89
  283.9888 C11H2[37]ClF3N4- 1 283.9891 -0.75
  284.9914 C11H3ClF3N3O- 13 284.9922 -2.93
  297.9859 C11H2ClF3N4O- 11 297.9875 -5.3
  299.9844 C11H2[37]ClF3N4O- 1 299.984 1.27
  300.9902 C11H2ClF4N4- 8 300.991 -2.37
  313.9803 C9HClF6N4- 8 313.9799 1.21
  414.9483 C12H2ClF6N4O2S- 1 414.9497 -3.35
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  132.9572 6400 22
  170.0092 14432 50
  182.0095 4816 16
  183.0171 32108 111
  184.0193 2392 8
  198.0014 1744 6
  217.9849 12784 44
  218.009 48924 170
  219.0113 4228 14
  219.9816 3432 11
  227.0163 3804 13
  233.9801 17676 61
  235.9781 4272 14
  241.9778 2532 8
  243.9892 153952 535
  244.9923 9812 34
  245.9853 29024 100
  246.0153 71732 249
  246.9872 2108 7
  247.0182 7588 26
  253.9862 3016 10
  257.988 1464 5
  259.9831 3228 11
  261.9853 38308 133
  262.987 3028 10
  263.9822 8408 29
  271.9844 1448 5
  281.9922 287348 999
  282.994 25156 87
  283.9888 61804 214
  284.9914 4540 15
  297.9859 9072 31
  299.9844 2444 8
  300.9902 2036 7
  313.9803 3972 13
  414.9483 3680 12
//