ACCESSION: MSBNK-Eawag-EQ00016254
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 162
CH$NAME: Fludioxonil
CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H6F2N2O2
CH$EXACT_MASS: 248.0397339
CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#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$LINK: CHEBI 81763
CH$LINK: KEGG C18462
CH$LINK: PUBCHEM CID:86398
CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77916
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.492 min
MS$FOCUSED_ION: BASE_PEAK 247.0323
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 372221920.2
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-000t-0960000000-46a8db84e20c7450979c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0144 C3HN2- 1 65.0145 -1.41
  89.0146 C5HN2- 1 89.0145 0.4
  126.0349 C9H4N- 1 126.0349 0.08
  127.0298 C8H3N2- 1 127.0302 -2.72
  151.0301 C10H3N2- 1 151.0302 -0.61
  153.0458 C10H5N2- 1 153.0458 -0.33
  169.0408 C10H5N2O- 1 169.0407 0.48
  179.0252 C11H3N2O- 1 179.0251 0.69
  180.0329 C11H4N2O- 1 180.0329 -0.14
  181.0407 C11H5N2O- 1 181.0407 -0.2
  183.0362 C11H4FN2- 1 183.0364 -1.25
  197.0357 C11H5N2O2- 1 197.0357 0.27
  199.0314 C11H4FN2O- 1 199.0313 0.68
  247.0324 C12H5F2N2O2- 1 247.0325 -0.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0144 814014.6 18
  89.0146 1489522.2 33
  126.0349 13189283 299
  127.0298 670183.6 15
  151.0301 4300235.5 97
  153.0458 2509656.2 56
  169.0408 4546159 103
  179.0252 2950796.8 66
  180.0329 16849956 382
  181.0407 7997893.5 181
  183.0362 546858.5 12
  197.0357 3338041 75
  199.0314 1967892.6 44
  247.0324 44026456 999
//
