ACCESSION: MSBNK-Eawag-EQ418353
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSCD465008; LC-ESI-QFT; MS2; CE: 45%; 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 4183

CH$NAME: Fluxapyroxad (BAS 700 F)-TP CSCD465008
CH$NAME: 3-(Difluoromethyl)-1H-pyrazole-4-carboxylic acid
CH$NAME: 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₄F₂N₂O₂
CH$EXACT_MASS: 162.0241
CH$SMILES: OC(=O)C1=CNN=C1C(F)F
CH$IUPAC: InChI=1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)
CH$LINK: CAS 151734-02-0
CH$LINK: PUBCHEM CID:19754697
CH$LINK: INCHIKEY IGQNDARULCASRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14393850

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 2.063 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 141.0106
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0168
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$SPLASH: splash10-014l-4900000000-18a59adf0b1dd116537f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.51
  65.9986 C3NO- 1 65.9985 0.51
  69.0146 C4H2F- 1 69.0146 0.68
  70.0098 C3HFN- 1 70.0099 -0.55
  86.0048 C3HFNO- 1 86.0048 0.48
  92.9982 C5HO2- 1 92.9982 0
  97.0208 C4H2FN2- 1 97.0207 0.1
  113.0157 C4H2FN2O- 1 113.0157 0.23
  113.9997 C4HFNO2- 1 113.9997 0.49
  117.027 C4H3F2N2- 1 117.027 0.5
  121.0044 C5HN2O2- 1 121.0044 0.55
  141.0106 C5H2FN2O2- 1 141.0106 0.37
  161.0171 C5H3F2N2O2- 1 161.0168 1.93
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0035 169168.4 25
  65.9986 5372883.5 824
  67.002 62290.7 9
  69.0146 65142.9 10
  70.0098 155072.8 23
  86.0048 241525.8 37
  92.9982 250249.1 38
  97.0208 1275189.9 195
  113.0157 258465.7 39
  113.9997 329195.7 50
  117.027 6350297 975
  118.0304 54142.9 8
  121.0044 551905.7 84
  141.0106 6506242.5 999
  142.0146 97895.7 15
  161.0171 40095.7 6
//