MassBank Record: MSBNK-BAFG-CSL23111017812
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
//