ACCESSION: MSBNK-BAFG-CSL23111018977
RECORD_TITLE: Fipronil; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01q9-1940000000-bb652cb34d976de4285c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  34.9699 8.3 163
  50.0038 1.4 27
  57.9756 2.7 53
  76.0063 0.6 11
  77.0139 1.4 27
  81.9751 0.8 15
  88.0014 0.5 9
  112.0033 1.2 23
  113.0151 8 157
  143.0056 20.2 398
  148.0066 0.8 15
  148.9902 0.7 13
  154.9996 0.9 17
  162.0035 0.9 17
  163.0118 30.8 608
  166.998 0.5 9
  182.0096 6.4 126
  183.0183 50.6 999
  188.0067 1.2 23
  198.0035 1 19
  199.0121 0.7 13
  203.9783 1.5 29
  207.0127 0.8 15
  208.0118 1.4 27
  212.0056 1.3 25
  212.949 1 19
  213.9746 1.1 21
  216.9783 1.1 21
  217.9861 2 39
  218.0099 4.6 90
  223.9819 1.8 35
  227.9772 1.3 25
  232.0116 1.5 29
  233.9797 1.4 27
  243.9883 6.3 124
  244.9234 0.7 13
  246.0168 0.5 9
  247.9822 1.5 29
  249.9578 11.9 234
  253.9853 0.8 15
  267.9881 12.6 248
  271.983 3 59
  277.9536 1.3 25
  281.9907 1.1 21
//