ACCESSION: MSBNK-Athens_Univ-AU346455
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M-H]-
DATE: 2016.02.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3464

CH$NAME: Fipronil
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄OS
CH$EXACT_MASS: 435.9387064
CH$SMILES: c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
CH$LINK: CAS 120068-37-3
CH$LINK: CHEBI 83394
CH$LINK: KEGG C11099
CH$LINK: PUBCHEM CID:3352
CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3235
CH$LINK: COMPTOX DTXSID4034609

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.413 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 434.9315
MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0960000000-0efa5c7f8eb7eb83a258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0117 C8HF2N2- 3 163.0113 2.19
  170.0087 C7HF3N2- 6 170.0097 -5.86
  182.0109 C5H2F4N2O- 3 182.0109 0.37
  183.0177 C8H2F3N2- 2 183.0176 1.04
  184.0211 C7[13]CH2F3N2- 1 184.0204 3.92
  217.9874 C5H3ClF4N2O- 12 217.9876 -0.56
  243.9886 C9H2ClF3N3- 12 243.9895 -3.63
  249.9585 C8H2ClF3N2S- 16 249.9585 0.06
  251.9557 C8H2[37]ClF3N2S- 1 251.955 2.74
  267.9884 C11H2ClF3N3- 10 267.9895 -4.2
  277.9547 C9H2ClF3N2OS- 14 277.9534 4.8
  281.9892 C9H3F5N2OS- 8 281.9892 0.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  163.0117 552 186
  170.0087 436 147
  182.0109 672 227
  183.0177 2952 999
  184.0211 308 104
  217.9874 320 108
  243.9886 428 144
  249.9585 844 285
  251.9557 496 167
  267.9884 452 152
  277.9547 632 213
  281.9892 476 161
//