ACCESSION: MSBNK-Eawag-EQ418454
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSAA798670; LC-ESI-QFT; MS2; CE: 60%; 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 4184

CH$NAME: Fluxapyroxad (BAS 700 F)-TP CSAA798670
CH$NAME: 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CH$NAME: 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆F₂N₂O₂
CH$EXACT_MASS: 176.0397
CH$SMILES: CN1C=C(C(O)=O)C(=N1)C(F)F
CH$IUPAC: InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
CH$LINK: CAS 176969-34-9
CH$LINK: PUBCHEM CID:18983008
CH$LINK: INCHIKEY RLOHOBNEYHBZID-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14177094

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 2.937 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 175.0323
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0325
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$SPLASH: splash10-0006-9200000000-9033ab7d79d3f7b828b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.58
  63.024 C5H3- 1 63.024 0.28
  64.0193 C4H2N- 1 64.0193 0.68
  65.0145 C3HN2- 1 65.0145 -0.6
  68.0069 C4HF- 1 68.0068 2.11
  76.0004 C2F2N- 1 76.0004 -0.33
  76.0067 C4N2- 1 76.0067 -0.18
  91.0302 C5H3N2- 1 91.0302 0.81
  92.0279 C3H5FO2- 1 92.0279 -0.36
  111.0364 C5H4FN2- 1 111.0364 0.05
  131.0426 C5H5F2N2- 1 131.0426 -0.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0035 2770479.8 52
  63.024 2913653 54
  64.0193 700807.9 13
  65.0145 746459.1 14
  68.0069 152303.1 2
  76.0004 445780.3 8
  76.0067 284183.3 5
  91.0302 53065480 999
  92.0279 154444.3 2
  92.0334 828911.3 15
  111.0364 5705521 107
  112.0399 84597 1
  131.0426 11117955 209
//