MassBank Record: SM884552



 Fipronil sulfide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM884552
RECORD_TITLE: Fipronil sulfide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8845

CH$NAME: Fipronil sulfide CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile 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: 419.94379 CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F CH$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$LINK: CHEMSPIDER 8129550
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.495 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 418.9365 MS$FOCUSED_ION: PRECURSOR_M/Z 418.9365 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03e9-0297000000-f26679fd9251993472ae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 89.9973 F4N- 1 89.9972 0.26 150.0035 C7F2N2- 1 150.0035 -0.18 170.0097 C7HF3N2- 1 170.0097 -0.01 182.0094 C8HF3N2- 1 182.0097 -2.04 183.0178 C8H2F3N2- 1 183.0176 1.44 192.9636 C8H2ClN2S- 2 192.9633 1.57 213.9818 C8HF3N2S- 1 213.9818 0.19 214.9896 C8H2F3N2S- 1 214.9896 -0.12 217.9864 C8H2ClF3N2- 1 217.9864 0.03 226.9896 C9H2F3N2S- 1 226.9896 -0.26 229.9524 C8HClF2N2S- 1 229.9523 0.52 233.9813 C9F2N4S- 3 233.9817 -1.78 234.9475 C8HClF3NS- 2 234.9476 -0.29 245.9814 C10F2N4S- 2 245.9817 -1.14 249.9586 C8H2ClF3N2S- 1 249.9585 0.4 261.9586 C9H2ClF3N2S- 1 261.9585 0.39 280.9582 C9H2ClF4N2S- 1 280.9569 4.76 287.9617 C10H2ClF3N3S- 1 287.9616 0.34 313.9648 C11H2ClF3N4S- 1 313.9646 0.56 330.9536 C10H2ClF6N2S- 2 330.9537 -0.34 349.9413 C11H3Cl2F3N4S- 1 349.9413 0.07 382.9599 C12H2ClF6N4S- 1 382.9598 0.29 418.9366 C12H3Cl2F6N4S- 1 418.9365 0.2 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 89.9973 26878.2 1 150.0035 1077348.6 49 170.0097 7498218.5 345 182.0094 29141.2 1 183.0178 132955.3 6 192.9636 196307.1 9 213.9818 46350.3 2 214.9896 150392.2 6 217.9864 10879538 501 226.9896 436745.3 20 229.9524 41365.9 1 233.9813 1968852.4 90 234.9475 126558.5 5 245.9814 844856.9 38 249.9586 850178.1 39 261.9586 17796986 821 280.9582 24004.8 1 287.9617 28099.7 1 313.9648 6785119.5 313 330.9536 330197.6 15 349.9413 28516.5 1 382.9599 21652378 999 418.9366 1438009.1 66 //