ACCESSION: MSBNK-BAFG-CSL23111017808
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; 80 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$FOCUSED_ION: PRECURSOR_M/Z 436.946
MS$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$SPLASH: splash10-06tu-0490000000-e5e2de37679e4d60044a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  66.0192 0.6 272
  157.0118 1.4 635
  158.0184 1.3 590
  165.9777 0.6 272
  169.0137 0.4 181
  185.0295 2.1 953
  191.9799 1.9 862
  192.9884 0.6 272
  193.9699 0.7 317
  200.9459 0.8 363
  201.0028 0.8 363
  203.9808 1.6 726
  209.967 0.7 317
  212.9455 1.9 862
  219.9989 0.8 363
  220.986 0.5 227
  221.0038 1 454
  226.987 0.5 227
  227.9562 2.2 999
  230.9899 0.6 272
  231.9761 0.6 272
  235.9541 0.5 227
  239.9571 1.6 726
  249.0017 1.7 771
  254.9655 0.8 363
  262.9634 1.5 681
//