ACCESSION: MSBNK-Athens_Univ-AU242006
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 10.703 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 420.9511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00xr-0008900000-8ee175bbda343996786f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0222 C9H3F2+ 4 149.0197 16.83
  154.9877 C5H3ClF3+ 6 154.987 4.34
  264.9824 C6H2ClF6N3+ 9 264.9836 -4.65
  316.9861 C11H5ClF3N4S+ 4 316.987 -2.82
  317.9903 C12H2ClF5N3+ 1 317.9852 15.98
  318.9833 C11H5[37]ClF3N4S+ 1 318.9846 -4.08
  319.984 C11H5Cl2F3N4+ 5 319.9838 0.64
  321.9816 C11H5Cl[37]ClF3N4+ 1 321.9814 0.72
  351.9516 C9H5Cl2F5N3S+ 4 351.9496 5.85
  420.9496 C12H5Cl2F6N4S+ 1 420.9511 -3.39
  421.9567 C11[13]CH5Cl2F6N4S+ 1 421.955 4.13
  422.9463 C12H5Cl[37]ClF6N4S+ 1 422.9487 -5.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  149.0222 384 89
  154.9877 300 70
  264.9824 564 131
  316.9861 3680 859
  317.9903 688 160
  318.9833 1052 245
  319.984 948 221
  321.9816 364 85
  351.9516 336 78
  420.9496 4276 999
  421.9567 920 214
  422.9463 2488 581
//