ACCESSION: MSBNK-KWR-KW104103
RECORD_TITLE: FIPRONIL; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1041

CH$NAME: FIPRONIL
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₄Cl₂F₆N₄OS
CH$EXACT_MASS: 435.9387
CH$SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1N2C(N)=C(S(=O)C(F)(F)F)C(C#N)=N2
CH$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$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.630 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 436.9459
MS$FOCUSED_ION: PRECURSOR_M/Z 436.946
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-014i-0009000000-3ae54c1433b845c2e8a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.9567 C3H3ClF3NOS+ 3 192.957 -1.99
  319.9833 C12H2F6N2S+ 2 319.9837 -1.45
  350.9479 C11H4Cl2F3N4S+ 2 350.948 -0.36
  351.9315 C11H3Cl2F3N3OS+ 2 351.932 -1.42
  366.9427 C11H4Cl2F3N4OS+ 2 366.9429 -0.71
  367.9503 C11H5Cl2F3N4OS+ 1 367.9508 -1.24
  387.9711 C12H4Cl2F6N4+ 1 387.9712 -0.27
  388.9776 C12H5Cl2F6N4+ 1 388.979 -3.51
  418.9349 C12H3Cl2F6N4S+ 1 418.9354 -1.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  192.9567 1457.1 1
  319.9833 1736.9 1
  350.9479 6135.4 6
  351.9315 1629.1 1
  366.9427 11993.6 13
  367.9503 918589.7 999
  387.9711 1024.8 1
  388.9776 1188.8 1
  418.9349 1187 1
//