ACCESSION: MSBNK-Eawag-EQ418305
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSCD465008; LC-ESI-QFT; MS2; CE: 75%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 2.043 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0315
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0314
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$SPLASH: splash10-01b9-9600000000-127ba8c7af22e0be7e96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.66
  53.0021 C3HO+ 1 53.0022 -0.96
  67.029 C3H3N2+ 1 67.0291 -1.44
  68.0131 C3H2NO+ 1 68.0131 -0.03
  69.0447 C3H5N2+ 1 69.0447 -0.13
  95.024 C4H3N2O+ 1 95.024 0.29
  97.0398 C4H5N2O+ 1 97.0396 1.77
  99.0352 C4H4FN2+ 1 99.0353 -0.9
  123.0189 C5H3N2O2+ 1 123.0189 -0.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  52.0182 162504.8 16
  53.0021 119949.3 11
  67.029 39858.5 3
  68.0131 10052826 999
  69.0447 21898.7 2
  95.024 3608425.5 358
  97.0398 34044.8 3
  99.0352 131809.7 13
  123.0189 8325537.5 827
  141.0295 1689583.5 167
//