ACCESSION: MSBNK-Athens_Univ-AU242162
RECORD_TITLE: Fipronil sulfone; LC-ESI-QTOF; MS2; CE: Ramp 30.0-45.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 30.0-45.1 eV
AC$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$SPLASH: splash10-001i-0190000000-f8dedee0bb3120bf6d06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.998 C3NO- 2 65.9985 -8.64
  68.9945 CF3- 1 68.9958 -17.81
  82.9599 ClH2NS- 2 82.9602 -3.01
  88.0053 C5N2- 1 88.0067 -15.38
  90.0076 C4N3- 2 90.0098 -24.5
  132.9579 Cl2H3N2O2- 3 132.9577 1.32
  170.0104 C4H2F4N2O- 5 170.0109 -2.89
  171.0134 C3[13]CH2F4N2O- 1 171.0137 -1.73
  182.0099 C8HF3N2- 7 182.0097 0.73
  183.0183 C5H3F4N2O- 4 183.0187 -2.44
  184.021 C4[13]CH3F4N2O- 1 184.0215 -2.76
  198.0045 C8HF3N2O- 7 198.0046 -0.66
  201.9977 C5F6N2- 13 201.9971 2.87
  207.0121 C8HF2N4O- 10 207.0124 -1.39
  211.0042 C5F5N4- 14 211.0049 -3.22
  216.9883 C7H3F2N2O2S- 20 216.9889 -2.51
  217.9866 C8H2ClF3N2- 24 217.9864 0.81
  218.0095 C11HF3N2- 8 218.0097 -1.03
  218.9878 C7[13]CH2ClF3N2- 1 218.9892 -6.37
  219.0114 C10[13]CHF3N2- 1 219.0125 -5.23
  219.9833 C8H2[37]ClF3N2- 1 219.9829 1.65
  226.0084 C11F2N4- 12 226.0097 -5.68
  227.017 C11HF2N4- 8 227.0175 -2.2
  233.9815 C5H3ClF4N2O2- 23 233.9825 -4.24
  234.9848 C4[13]CH3ClF4N2O2- 1 234.9853 -2.01
  235.0228 C10H2F3N4- 6 235.0237 -3.78
  235.9796 C5H3[37]ClF4N2O2- 1 235.979 2.63
  241.98 C3HClF6N4- 22 241.9799 0.17
  243.9892 C9H2ClF3N3- 20 243.9895 -0.97
  244.9923 C8[13]CH2ClF3N3- 1 244.9923 0.24
  245.9868 C9H2[37]ClF3N3- 1 245.986 3.26
  246.0158 C8H2F4N4O- 7 246.017 -5.14
  246.9902 C7H2F3N4OS- 18 246.9907 -1.94
  247.0195 C7[13]CH2F4N4O- 1 247.0198 -1.19
  251.0184 C10H2F3N4O- 6 251.0186 -0.97
  253.9857 C11H2ClF3N2- 23 253.9864 -2.67
  257.9911 C12F6- 16 257.991 0.68
  259.9841 C9H2ClF3N3O- 21 259.9844 -0.97
  261.9861 C8H3ClF6N- 18 261.9864 -1.02
  262.9897 C7[13]CH3ClF6N- 1 262.9892 1.89
  263.9833 C8H3[37]ClF6N- 1 263.9829 1.67
  271.9839 C10H3ClF6- 19 271.9833 2.2
  273.9781 C10H3[37]ClF6- 1 273.9798 -6.01
  281.9925 C11H2ClF3N4- 12 281.9926 -0.17
  282.9953 C10[13]CH2ClF3N4- 1 282.9954 -0.23
  283.9889 C11H2[37]ClF3N4- 1 283.9891 -0.42
  284.9874 C7H2F5N4OS- 14 284.9875 -0.51
  297.9873 C8H3ClF4N4O2- 12 297.9886 -4.48
  298.9923 C7[13]CH3ClF4N4O2- 1 298.9914 2.8
  299.985 C8H3[37]ClF4N4O2- 1 299.9851 -0.47
  300.9925 C8H3ClF5N4O- 8 300.9921 1.19
  313.9827 C9H2F6N3OS- 10 313.9828 -0.25
  345.9537 C11H3ClF6NOS- 10 345.9534 1.07
  414.95 C12H2ClF6N4O2S- 1 414.9497 0.84
  415.9523 C11[13]CH2ClF6N4O2S- 1 415.9525 -0.47
  416.9464 C12H2[37]ClF6N4O2S- 1 416.9462 0.63
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.998 908 6
  68.9945 7372 56
  82.9599 17032 130
  88.0053 2788 21
  90.0076 852 6
  132.9579 6508 49
  170.0104 24456 187
  171.0134 1292 9
  182.0099 4384 33
  183.0183 33884 259
  184.021 2252 17
  198.0045 976 7
  201.9977 844 6
  207.0121 1096 8
  211.0042 652 5
  216.9883 1364 10
  217.9866 11428 87
  218.0095 29204 224
  218.9878 1112 8
  219.0114 3012 23
  219.9833 2036 15
  226.0084 980 7
  227.017 2528 19
  233.9815 28204 216
  234.9848 1676 12
  235.0228 744 5
  235.9796 4768 36
  241.98 972 7
  243.9892 95040 729
  244.9923 7992 61
  245.9868 17036 130
  246.0158 38232 293
  246.9902 1112 8
  247.0195 3828 29
  251.0184 2444 18
  253.9857 1472 11
  257.9911 2028 15
  259.9841 3380 25
  261.9861 18084 138
  262.9897 1760 13
  263.9833 2640 20
  271.9839 2352 18
  273.9781 704 5
  281.9925 130196 999
  282.9953 14120 108
  283.9889 22552 173
  284.9874 1432 10
  297.9873 18548 142
  298.9923 1728 13
  299.985 2768 21
  300.9925 1796 13
  313.9827 2612 20
  345.9537 1796 13
  414.95 39124 300
  415.9523 5504 42
  416.9464 7952 61
//