ACCESSION: MSBNK-Athens_Univ-AU242059
RECORD_TITLE: Fipronil sulfide; 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 2420

CH$NAME: Fipronil sulfide
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄S
CH$EXACT_MASS: 419.9437918
CH$SMILES: NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
CH$IUPAC: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120067-83-6
CH$LINK: CHEBI 83488
CH$LINK: PUBCHEM CID:9953940
CH$LINK: INCHIKEY FQXWEKADCSXYOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8129550
CH$LINK: COMPTOX DTXSID50869644

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 10.643 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 418.9361
MS$FOCUSED_ION: PRECURSOR_M/Z 418.9365
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$SPLASH: splash10-03di-0291000000-5bab0abc6a90369e931f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0034 C7F2N2- 2 150.0035 -0.47
  170.0099 C7HF3N2- 2 170.0097 0.93
  171.0122 C6[13]CHF3N2- 1 171.0125 -2.15
  217.9865 C8H2ClF3N2- 6 217.9864 0.59
  218.9894 C7[13]CH2ClF3N2- 1 218.9892 0.74
  219.9835 C8H2[37]ClF3N2- 1 219.9829 2.79
  233.981 C11HClF2N2- 8 233.9802 3.57
  234.9836 C10[13]CHClF2N2- 1 234.983 2.4
  235.9775 C11H[37]ClF2N2- 1 235.9767 3.32
  245.9804 C12HClF2N2- 7 245.9802 0.85
  247.978 C12H[37]ClF2N2- 1 247.9767 5.22
  249.9587 C8H2ClF3N2S- 8 249.9585 0.68
  251.9562 C8H2[37]ClF3N2S- 1 251.955 4.74
  261.9587 C9H2ClF3N2S- 9 261.9585 0.67
  262.9604 C8[13]CH2ClF3N2S- 1 262.9613 -3.25
  263.9556 C9H2[37]ClF3N2S- 1 263.955 2.21
  264.9575 C12H2ClF2NS- 6 264.957 1.89
  313.9641 C11H2ClF3N4S- 4 313.9646 -1.74
  314.9655 C10[13]CH2ClF3N4S- 1 314.9674 -6.23
  315.9611 C11H2[37]ClF3N4S- 1 315.9611 0.01
  330.9519 C12H3Cl2F6- 5 330.9521 -0.82
  382.9584 C12H2ClF6N4S- 1 382.9598 -3.8
  384.9573 C12H2[37]ClF6N4S- 1 384.9563 2.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  150.0034 5544 15
  170.0099 174032 494
  171.0122 8424 23
  217.9865 87908 249
  218.9894 4636 13
  219.9835 15240 43
  233.981 30964 88
  234.9836 2120 6
  235.9775 6920 19
  245.9804 6512 18
  247.978 1972 5
  249.9587 10924 31
  251.9562 3136 8
  261.9587 351392 999
  262.9604 20980 59
  263.9556 80224 228
  264.9575 3972 11
  313.9641 56900 161
  314.9655 5088 14
  315.9611 14784 42
  330.9519 3924 11
  382.9584 11152 31
  384.9573 2564 7
//