ACCESSION: MSBNK-BAFG-CSL23111018987
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fipronil
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₂H₄Cl₂F₆N₄OS
CH$EXACT_MASS: 435.9387
CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
CH$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: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.577 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 434.9314
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01ox-2910000000-4cfef56eee33f42a7ac9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  34.9698 3.9 200
  50.0038 1.5 77
  57.9756 1.5 77
  74.0032 0.9 46
  81.9749 0.7 36
  86.0035 1.1 56
  87.9998 0.9 46
  98.0029 2.2 113
  112.001 3.4 175
  113.0149 7.7 396
  136.0012 1.7 87
  143.0054 19.4 999
  148.0056 1.1 56
  154.9995 0.7 36
  162.0079 0.6 30
  163.011 7.9 406
  179.0029 0.5 25
  180.9986 0.5 25
  182.0099 0.7 36
  183.0177 4.2 216
  188.0064 1.1 56
  203.9765 0.6 30
  205.0008 0.9 46
  208.0115 1.1 56
  212.0058 1.3 66
  223.9809 0.5 25
  227.9775 0.5 25
  232.0144 0.7 36
  267.9868 1.1 56
//