ACCESSION: MSBNK-Eawag-EQ424452
RECORD_TITLE: Fludioxonil-TP CGA 192155; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4244

CH$NAME: Fludioxonil-TP CGA 192155
CH$NAME: 2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₄F₂O₄
CH$EXACT_MASS: 202.0078
CH$SMILES: OC(=O)C1=CC=CC2=C1OC(F)(F)O2
CH$IUPAC: InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)
CH$LINK: CAS 126120-85-2
CH$LINK: PUBCHEM CID:2774067
CH$LINK: INCHIKEY ZGAQVJDFFVTWJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2054476

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 6.536 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 201.0004
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0005
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1

PK$SPLASH: splash10-0006-9200000000-95259183f112ce50fc1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 0.3
  63.0241 C5H3- 1 63.024 1.95
  65.0033 C4HO- 1 65.0033 -0.01
  91.019 C6H3O- 1 91.0189 0.15
  93.0145 C6H2F- 1 93.0146 -1.13
  113.0209 C6H3F2- 1 113.0208 0.42
  157.0105 C7H3F2O2- 1 157.0107 -1.14
  201.0005 C8H3F2O4- 1 201.0005 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.3284 75280.9 1
  62.9888 1161966.1 29
  63.0241 107482.5 2
  65.0033 448499.7 11
  91.019 38853112 999
  92.0225 116706.3 3
  93.0145 102652.9 2
  113.0209 1994030.4 51
  157.0105 11367044 292
  201.0005 619748.1 15
//