MassBank Record: EA016262



 Fludioxonil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 77916
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //