ACCESSION: MSBNK-Eawag-EA266753
RECORD_TITLE: Fipronil-sulfone; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-01q9-0290700000-4be9a21fd5c98f55a100
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9582 Cl2H3N2O2- 2 132.9577 3.94
  170.0104 C7HF3N2- 2 170.0097 3.93
  183.0179 C8H2F3N2- 2 183.0176 1.82
  217.9862 C8H2ClF3N2- 2 217.9864 -1.19
  243.9896 C9H2ClF3N3- 3 243.9895 0.27
  281.9928 C11H2ClF3N4- 3 281.9926 0.76
  414.9508 C12H2ClF6N4O2S- 1 414.9497 2.71
  450.9278 C12H3Cl2F6N4O2S- 1 450.9263 3.18
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  132.9582 22012 53
  170.0104 36172.9 88
  183.0179 104967.5 256
  217.9862 41684.7 101
  233.9814 55238.46828 134
  243.9896 30615.6 74
  281.9928 362287.3 884
  414.9508 409210.7 999
  450.9278 17978.7 43
//