ACCESSION: MSBNK-Athens_Univ-AU242003
RECORD_TITLE: Fipronil sulfide; LC-ESI-QTOF; MS2; CE: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.671 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$FOCUSED_ION: BASE_PEAK 223.0629
MS$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$SPLASH: splash10-00xr-0017900000-66cb79379899668d09af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0223 C9H3F2+ 4 149.0197 17.02
  245.9991 C5H3F5N4S+ 6 245.9993 -0.74
  264.9862 C8H5Cl2F2N4+ 8 264.9854 3.1
  285.014 C11H5ClF3N4+ 4 285.0149 -3.25
  316.9865 C11H5ClF3N4S+ 4 316.987 -1.53
  317.9899 C10[13]CH5ClF3N4S+ 1 317.9909 -3.04
  318.9835 C11H5[37]ClF3N4S+ 1 318.9846 -3.31
  319.9807 C11H5Cl2F3N4+ 6 319.9838 -9.6
  321.9808 C11H5Cl[37]ClF3N4+ 1 321.9814 -1.94
  420.9487 C12H5Cl2F6N4S+ 1 420.9511 -5.56
  421.9525 C11[13]CH5Cl2F6N4S+ 1 421.955 -5.97
  422.9463 C12H5Cl[37]ClF6N4S+ 1 422.9487 -5.64
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  149.0223 424 82
  245.9991 364 71
  264.9862 372 72
  285.014 308 60
  316.9865 4020 785
  317.9899 620 121
  318.9835 1124 219
  319.9807 740 144
  321.9808 600 117
  420.9487 5112 999
  421.9525 764 149
  422.9463 2708 529
//