ACCESSION: MSBNK-Eawag-EQ00016256
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0ugi-2900000000-271480cdb1e1b23e230a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0034 C3N- 1 50.0036 -3.52
  64.0066 C3N2- 1 64.0067 -2.12
  65.0145 C3HN2- 1 65.0145 -1.06
  65.9984 C3NO- 1 65.9985 -2.61
  70.9938 C3FO- 1 70.9939 -0.41
  89.0145 C5HN2- 1 89.0145 -0.29
  89.0397 C7H5- 1 89.0397 0.08
  94.994 C5FO- 1 94.9939 1.58
  115.0301 C7H3N2- 1 115.0302 -0.35
  124.0194 C9H2N- 1 124.0193 0.77
  126.0349 C9H4N- 1 126.0349 -0.05
  127.0301 C8H3N2- 1 127.0302 -0.56
  141.0459 C9H5N2- 1 141.0458 0.37
  151.0301 C10H3N2- 1 151.0302 -0.31
  152.0379 C10H4N2- 1 152.038 -0.77
  153.0456 C10H5N2- 1 153.0458 -1.43
  169.0407 C10H5N2O- 1 169.0407 -0.24
  180.0329 C11H4N2O- 1 180.0329 -0.31
  247.0326 C12H5F2N2O2- 1 247.0325 0.4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0034 4437580.5 342
  64.0066 494553.3 38
  65.0145 1757939.5 135
  65.9984 320837.9 24
  70.9938 1933885.1 149
  89.0145 2337970.8 180
  89.0397 1635611.6 126
  94.994 426408.2 32
  115.0301 651222.4 50
  124.0194 1195154.8 92
  126.0349 12938362 999
  127.0301 1111612.5 85
  141.0459 2723114.8 210
  151.0301 4558650 351
  152.0379 8550238 660
  153.0456 818706.6 63
  169.0407 6957456.5 537
  180.0329 12571631 970
  247.0326 432269.6 33
//
