MassBank Record: EA016251



 Fludioxonil; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016251
RECORD_TITLE: Fludioxonil; LC-ESI-ITFT; MS2; CE: 35%; 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$LINK: CHEMSPIDER 77916
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-001i-0910000000-fc264b5babec0561f067 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0355 C9H4N- 2 126.0349 4.9 153.046 C10H5N2- 1 153.0458 1.3 179.0249 C11H3N2O- 1 179.0251 -0.87 180.0328 C11H4N2O- 1 180.0329 -0.45 181.0407 C11H5N2O- 1 181.0407 -0.26 183.0361 C11H4FN2- 1 183.0364 -1.8 199.031 C11H4FN2O- 1 199.0313 -1.63 207.0198 C12H3N2O2- 1 207.02 -0.73 247.0323 C12H5F2N2O2- 1 247.0325 -0.68 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 126.0355 84563.7 36 153.046 102263.9 43 179.0249 538957.7 230 180.0328 778338.9 332 181.0407 2336675.5 999 183.0361 88312.1 37 199.031 255794.8 109 207.0198 164077.8 70 247.0323 354122.7 151 //