ACCESSION: MSBNK-Eawag-EA016262
RECORD_TITLE: Fludioxonil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 162

CH$NAME: Fludioxonil
CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₆F₂N₂O₂
CH$EXACT_MASS: 248.0397
CH$SMILES: C1(Oc2c(cccc2O1)c1c(c[nH]c1)C#N)(F)F
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$LINK: PUBCHEM CID:86398
CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77916
CH$LINK: COMPTOX DTXSID2032398

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 10.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 247.0324
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-003r-0910000000-02abb5b9dc42263ab3f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0143 C5HN2- 1 89.0145 -2.71
  126.0348 C9H4N- 1 126.0349 -0.89
  151.03 C10H3N2- 1 151.0302 -1.4
  152.038 C10H4N2- 1 152.038 -0.18
  153.0459 C10H5N2- 1 153.0458 0.51
  169.0406 C10H5N2O- 1 169.0407 -1.04
  179.0244 C11H3N2O- 1 179.0251 -3.61
  180.0327 C11H4N2O- 1 180.0329 -0.95
  181.0404 C11H5N2O- 1 181.0407 -1.75
  197.0355 C11H5N2O2- 1 197.0357 -0.87
  247.0319 C12H5F2N2O2- 1 247.0325 -2.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  89.0143 32191.4 60
  126.0348 531264.5 999
  151.03 121521 228
  152.038 71550.2 134
  153.0459 40531.7 76
  169.0406 230414.8 433
  179.0244 36200.6 68
  180.0327 492880.4 926
  181.0404 80529.9 151
  197.0355 35635.7 67
  247.0319 240340.3 451
//