ACCESSION: MSBNK-Eawag-EQ00016259
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0udi-9000000000-301b311de5205ce12b17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.21
  64.0066 C3N2- 1 64.0067 -2
  64.0192 C4H2N- 1 64.0193 -0.73
  65.0145 C3HN2- 1 65.0145 -0.12
  70.9937 C3FO- 1 70.9939 -1.92
  73.0083 C6H- 1 73.0084 -0.6
  74.0036 C5N- 1 74.0036 -0.44
  88.0191 C6H2N- 1 88.0193 -2.19
  89.0145 C5HN2- 1 89.0145 -0.46
  98.0034 C7N- 1 98.0036 -2.08
  115.0299 C7H3N2- 1 115.0302 -2.08
  139.0301 C9H3N2- 1 139.0302 -0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0035 6548621.5 999
  64.0066 394987.7 60
  64.0192 216266.8 32
  65.0145 1221788.1 186
  70.9937 198906.4 30
  73.0083 983380.5 150
  74.0036 1805178.9 275
  88.0191 201884.3 30
  89.0145 435112.7 66
  98.0034 609257.1 92
  115.0299 341506.8 52
  139.0301 226073 34
//
