ACCESSION: MSBNK-Eawag-EA016256
RECORD_TITLE: Fludioxonil; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-003r-0910000000-33f1b8975bce4d67115f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0348 C9H4N- 1 126.0349 -0.81
  127.0295 C8H3N2- 1 127.0302 -4.97
  151.03 C10H3N2- 1 151.0302 -0.94
  152.0381 C10H4N2- 1 152.038 0.61
  153.0451 C10H5N2- 1 153.0458 -4.98
  169.0407 C10H5N2O- 1 169.0407 0.02
  180.0327 C11H4N2O- 1 180.0329 -1.4
  181.0404 C11H5N2O- 1 181.0407 -1.8
  197.0362 C11H5N2O2- 1 197.0357 2.58
  199.0313 C11H4FN2O- 1 199.0313 -0.02
  247.0321 C12H5F2N2O2- 1 247.0325 -1.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0348 719891.6 999
  127.0295 45507.8 63
  151.03 185538.6 257
  152.0381 101123.9 140
  153.0451 83552.6 115
  169.0407 344146 477
  180.0327 633698.2 879
  181.0404 125878.6 174
  197.0362 71125.6 98
  199.0313 62827 87
  247.0321 331065.2 459
//