ACCESSION: MSBNK-BAFG-CSL23111017262
RECORD_TITLE: Fludioxonil; 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$NAME: Fludioxonil
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₂H₆F₂N₂O₂
CH$EXACT_MASS: 248.0397
CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N
CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
CH$LINK: CAS 131341-86-1
CH$LINK: INCHIKEY MUJOIMFVNIBMKC-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 11.757 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 247.0324
MS$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$SPLASH: splash10-0udi-9700000000-43ef55639c3492646256
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  49.0081 1.2 90
  50.0034 13.2 999
  62.0029 0.7 52
  64.0063 1.3 98
  65.0137 3.1 234
  70.993 1.3 98
  73.0071 1.2 90
  74.0025 1.6 121
  75.0219 0.5 37
  88.0165 0.4 30
  89.0135 1.3 98
  89.0388 1.3 98
  98.0026 1.3 98
  114.034 0.6 45
  115.0294 2.5 189
  124.0182 0.8 60
  126.0347 1.8 136
  127.0292 1.1 83
  139.0299 1 75
  140.037 0.9 68
  141.0449 1.7 128
  151.03 1.1 83
  152.0371 8.4 635
  169.039 1.2 90
  180.0332 1.8 136
//