MassBank Record: EA016264



 Fludioxonil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016264
RECORD_TITLE: Fludioxonil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-001i-0900000000-cb78a4cb70a374e31ce0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0299 C8H3N2- 1 127.0302 -2.22 153.0457 C10H5N2- 1 153.0458 -0.99 179.0248 C11H3N2O- 1 179.0251 -1.6 180.0325 C11H4N2O- 1 180.0329 -2.17 181.0405 C11H5N2O- 1 181.0407 -1.47 183.0362 C11H4FN2- 1 183.0364 -0.87 197.0354 C11H5N2O2- 1 197.0357 -1.48 199.031 C11H4FN2O- 1 199.0313 -1.63 207.0193 C12H3N2O2- 1 207.02 -3.39 247.0319 C12H5F2N2O2- 1 247.0325 -2.38 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 127.0299 14092.5 10 153.0457 61043.8 47 179.0248 170593.5 132 180.0325 344027.7 266 181.0405 1287216.3 999 183.0362 29971.5 23 197.0354 37083.7 28 199.031 100033.7 77 207.0193 53872.1 41 247.0319 168785.5 130 //