ACCESSION: MSBNK-Eawag-EA266761
RECORD_TITLE: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0090000000-cf8cf2934777c65ef6c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9606 FO2S- 1 82.9609 -2.68
  218.01 C11HF3N2- 2 218.0097 1.19
  243.9896 C9H2ClF3N3- 3 243.9895 0.48
  246.0161 C11HF3N4- 2 246.0159 0.86
  261.9871 C8H2ClF3N4O- 6 261.9875 -1.61
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  82.9606 10708.2 48
  218.01 94434.1 430
  243.9896 219037.7 999
  246.0161 44983.9 205
  261.9871 16227.2 74
  281.994 22912.25265 104
//