ACCESSION: MSBNK-Athens_Univ-AU242159
RECORD_TITLE: Fipronil sulfone; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.893 min
AC$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 450.9259
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$SPLASH: splash10-001i-0190100000-eca92aaf7414317df36f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.9569 CH2ClF2NS- 3 132.957 -0.73
170.0093 C7HF3N2- 7 170.0097 -2.54
182.009 C8HF3N2- 10 182.0097 -3.82
183.0173 C8H2F3N2- 5 183.0176 -1.29
184.0197 C7[13]CH2F3N2- 1 184.0204 -3.46
217.986 C5H3ClF4N2O- 24 217.9876 -7.28
219.984 C5H3[37]ClF4N2O- 1 219.9841 -0.28
233.9805 C8H2ClF3N2O- 25 233.9813 -3.38
235.9778 C8H2[37]ClF3N2O- 1 235.9778 -0.05
243.9889 C9H2ClF3N3- 18 243.9895 -2.28
244.9915 C8[13]CH2ClF3N3- 1 244.9923 -3.22
245.986 C9H2[37]ClF3N3- 1 245.986 0.08
246.0152 C11HF3N4- 7 246.0159 -2.73
257.9902 C12H3FN2O2S- 18 257.9905 -1.22
259.9834 C9H3ClF6- 19 259.9833 0.55
261.9848 C8H3ClF6N- 17 261.9864 -5.8
263.9829 C8H3[37]ClF6N- 1 263.9829 0.12
271.984 C10H2ClF3N3O- 19 271.9844 -1.55
281.9925 C11H2ClF3N4- 11 281.9926 -0.38
282.9957 C10[13]CH2ClF3N4- 1 282.9954 1.17
283.9896 C11H2[37]ClF3N4- 1 283.9891 1.82
284.9907 C11H3ClF3N3O- 13 284.9922 -5.25
297.9862 C11H3ClF6N- 11 297.9864 -0.68
299.9828 C11H3[37]ClF6N- 1 299.9829 -0.1
300.9903 C11H2ClF4N4- 8 300.991 -2.17
345.9534 C11H3ClF6NOS- 10 345.9534 0.27
414.9489 C12H2ClF6N4O2S- 1 414.9497 -1.89
415.9497 C11[13]CH2ClF6N4O2S- 1 415.9525 -6.62
416.9456 C12H2[37]ClF6N4O2S- 1 416.9462 -1.39
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
132.9569 8356 17
170.0093 29140 61
182.009 8972 18
183.0173 54216 114
184.0197 3376 7
217.986 26492 55
219.984 5920 12
233.9805 32152 67
235.9778 6756 14
243.9889 37132 78
244.9915 2648 5
245.986 9440 19
246.0152 15472 32
257.9902 2976 6
259.9834 4976 10
261.9848 12188 25
263.9829 2632 5
271.984 3176 6
281.9925 474300 999
282.9957 39128 82
283.9896 97384 205
284.9907 8036 16
297.9862 19900 41
299.9828 4548 9
300.9903 2936 6
345.9534 5756 12
414.9489 102044 214
415.9497 9168 19
416.9456 26012 54
//
