ACCESSION: MSBNK-BAFG-CSL23111017812
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0uk9-0090000000-80fff7146604085fa331
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  185.0287 0.8 75
  209.9652 0.6 56
  212.9463 0.4 37
  221.0066 6.5 612
  227.9554 1.5 141
  228.9652 1.5 141
  238.9476 1.4 131
  239.9571 1.7 160
  246.0029 1.5 141
  249.0013 1 94
  252.9777 1.7 160
  253.959 0.6 56
  254.9678 10.6 999
  255.972 0.4 37
  258.0019 0.7 65
  262.9628 4.9 461
  265.0046 0.4 37
  270.0052 0.9 84
  270.9232 2 188
  277.9576 1.7 160
  280.972 2.6 245
  285.0128 1.3 122
  289.9744 3.4 320
  299.9689 0.5 47
  305.9699 0.5 47
  314.966 1.2 113
  315.9773 1.2 113
  319.9799 0.6 56
  332.9808 0.6 56
//