ACCESSION: MSBNK-Eawag-EA266760
RECORD_TITLE: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2667

CH$NAME: Fipronil-sulfone
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)-3-pyrazolecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄O₂S
CH$EXACT_MASS: 451.9336
CH$SMILES: NC1=C(C(=NN1c1c(Cl)cc(cc1Cl)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$LINK: PUBCHEM CID:3078139
CH$LINK: INCHIKEY LGHZJDKSVUTELU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2336427
CH$LINK: COMPTOX DTXSID6074750

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 450.9265
MS$FOCUSED_ION: PRECURSOR_M/Z 450.9263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-0190000000-8b2634087685f1794af9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9956 CF3- 1 68.9958 -2
  82.961 FO2S- 1 82.9609 1.3
  132.958 Cl2H3N2O2- 2 132.9577 1.91
  170.01 C7HF3N2- 2 170.0097 1.82
  183.0178 C8H2F3N2- 2 183.0176 1.55
  217.9868 C8F4NO2- 3 217.9871 -1.03
  218.0095 C11HF3N2- 1 218.0097 -1.06
  243.9897 C9H2ClF3N3- 3 243.9895 0.97
  246.0158 C11HF3N4- 2 246.0159 -0.24
  261.987 C8H2ClF3N4O- 6 261.9875 -1.95
  281.9929 C11F4N3O2- 3 281.9932 -1.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.9956 7547 30
  82.961 17112.9 69
  132.958 12835.4 52
  170.01 16304.3 66
  183.0178 55804.5 227
  217.9868 32367.3 132
  218.0095 25101 102
  233.982 27100.24688 110
  243.9897 71042.7 289
  246.0158 48128.2 196
  261.987 35442.1 144
  281.9929 244859.6 999
//