MassBank Record: KW104101



 FIPRONIL; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW104101
RECORD_TITLE: FIPRONIL; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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 IT-MS AC$MASS_SPECTROMETRY: RESOLUTION nominal AC$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-0009000000-9355b74a63597a90b372 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 319.9818 C12ClF3N6+ 5 319.982 -0.65 351.9703 C12HClF6N3O+ 2 351.9707 -1.16 367.9248 C9H2Cl2F6N3S+ 2 367.9245 0.69 388.9334 C12H4Cl2F5N2OS+ 1 388.9336 -0.58 418.9423 C11H4Cl2F5N5OS+ 3 418.9428 -1.21 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 319.9818 257.5 2 351.9703 166.9 1 367.9248 111958.6 999 388.9334 198.2 1 418.9423 176.7 1 //

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