ACCESSION: MSBNK-LCSB-LU004952
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 49
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4750
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4747
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
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$LINK: CHEBI 81763
CH$LINK: KEGG C18462
CH$LINK: PUBCHEM CID:86398
CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77916

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.532 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 247.0324
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 153352876.0625
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 2.99.2

PK$SPLASH: splash10-0002-0090000000-e1a15ca8153810a0d4df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0346 C9H4N- 2 126.0349 -2.51
  153.0454 C10H5N2- 1 153.0458 -2.72
  179.0252 C11H3N2O- 2 179.0251 0.62
  180.0328 C11H4N2O- 2 180.0329 -0.39
  181.0409 C11H5N2O- 1 181.0407 0.82
  197.0356 C11H5N2O2- 1 197.0357 -0.36
  199.0316 C11H4FN2O- 2 199.0313 1.2
  247.0324 C12H5F2N2O2- 1 247.0325 -0.26
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0346 172229.7 1
  153.0454 96067.5 1
  179.0252 93439.8 1
  180.0328 420108.9 4
  181.0409 1444064.8 16
  197.0356 92096.8 1
  199.0316 169269.5 1
  247.0324 86132640 999
//