ACCESSION: MSBNK-Eawag-EQ418405
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSAA798670; 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 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 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 2.916 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 177.047
MS$FOCUSED_ION: PRECURSOR_M/Z 177.047
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$SPLASH: splash10-052r-1900000000-d260c1e2b228a42ea633
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.67
  52.0182 C3H2N+ 1 52.0182 1.32
  53.0022 C3HO+ 1 53.0022 0.48
  53.0386 C4H5+ 1 53.0386 0.33
  54.0338 C3H4N+ 1 54.0338 -0.72
  55.0178 C3H3O+ 1 55.0178 -0.77
  66.0213 C3H2N2+ 1 66.0212 0.4
  66.0338 C4H4N+ 1 66.0338 -0.91
  67.0178 C4H3O+ 1 67.0178 0.08
  68.0131 C3H2NO+ 1 68.0131 0.08
  81.0448 C4H5N2+ 1 81.0447 0.6
  82.0287 C4H4NO+ 1 82.0287 -0.45
  109.0397 C5H5N2O+ 1 109.0396 0.18
  113.0509 C5H6FN2+ 1 113.051 -0.23
  137.0346 C6H5N2O2+ 1 137.0346 0.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 271385.1 5
  52.0182 642746.2 14
  53.0022 275951.5 6
  53.0386 3107903.2 67
  54.0338 841792.6 18
  55.0178 149503.3 3
  66.0213 91046.2 1
  66.0338 200584.1 4
  67.0178 274708 6
  68.0131 4688361.5 102
  81.0448 230827.4 5
  82.0287 4068216 88
  109.0397 21769660 475
  109.0501 873422.6 19
  113.0509 1620080.9 35
  137.0346 45721224 999
  155.0451 7991092.5 174
//