ACCESSION: MSBNK-BAFG-CSL23111017257
RECORD_TITLE: Fludioxonil; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udi-4900000000-2cffa98c7554099338f9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  49.0076 1 65
  50.0033 12.9 847
  64.0057 1.2 78
  65.0134 2.5 164
  65.9978 0.5 32
  70.9929 1.4 92
  73.0072 1 65
  74.0031 1.1 72
  88.018 0.7 46
  89.0132 1.7 111
  89.0388 2.3 151
  98.0029 0.8 52
  114.0342 0.7 46
  115.0294 2.3 151
  124.0179 1.2 78
  126.0343 6.8 446
  127.029 1.9 124
  139.0303 0.9 59
  140.0371 1.9 124
  141.0449 4 262
  151.0292 3.1 203
  152.0374 15.2 999
  153.0465 0.7 46
  169.0392 5.3 348
  180.0324 7.3 479
//