ACCESSION: MSBNK-Eawag-EQ00016257
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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-9700000000-2a548e71124039e767ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.06
  62.0036 C4N- 1 62.0036 -0.11
  64.0066 C3N2- 1 64.0067 -1.29
  65.0145 C3HN2- 1 65.0145 -0.82
  65.9984 C3NO- 1 65.9985 -1.91
  70.9939 C3FO- 1 70.9939 0.02
  73.0084 C6H- 1 73.0084 -0.18
  74.0036 C5N- 1 74.0036 -0.13
  89.0145 C5HN2- 1 89.0145 0.06
  89.0397 C7H5- 1 89.0397 0.68
  98.0037 C7N- 1 98.0036 0.88
  115.0302 C7H3N2- 1 115.0302 0.05
  124.0189 C9H2N- 1 124.0193 -2.92
  126.035 C9H4N- 1 126.0349 0.68
  127.0303 C8H3N2- 1 127.0302 0.76
  141.0459 C9H5N2- 1 141.0458 0.47
  151.0299 C10H3N2- 1 151.0302 -1.63
  152.038 C10H4N2- 1 152.038 0.03
  169.0405 C10H5N2O- 1 169.0407 -1.33
  180.0329 C11H4N2O- 1 180.0329 -0.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0035 7750617 999
  62.0036 155132.9 19
  64.0066 618574.5 79
  65.0145 2586574.5 333
  65.9984 307515.6 39
  70.9939 1073440.6 138
  73.0084 436822.6 56
  74.0036 719626.3 92
  89.0145 1209854.8 155
  89.0397 1257427.6 162
  98.0037 725506.9 93
  115.0302 1172993.1 151
  124.0189 570822.5 73
  126.035 1800980.5 232
  127.0303 619828.4 79
  141.0459 1321656.4 170
  151.0299 715007.3 92
  152.038 4557241.5 587
  169.0405 1008617.2 130
  180.0329 1412823.2 182
//
