ACCESSION: MSBNK-Eawag-EQ418309
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSCD465008; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-9d1f216e40598c2ddc6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.22
  51.0042 CHF2+ 1 51.0041 1.63
  51.0229 C4H3+ 1 51.0229 -0.67
  52.0182 C3H2N+ 1 52.0182 0
  53.0022 C3HO+ 1 53.0022 0.48
  53.9974 C2NO+ 1 53.9974 -0.5
  57.0135 C3H2F+ 1 57.0135 0.67
  66.0212 C3H2N2+ 1 66.0212 -0.18
  68.0131 C3H2NO+ 1 68.0131 0.08
  95.0239 C4H3N2O+ 1 95.024 -0.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0152 121069.3 54
  51.0042 74515 33
  51.0229 92283.2 41
  52.0182 188601.8 84
  53.0022 437785.2 196
  53.9974 132141.4 59
  57.0135 29933.4 13
  66.0212 25960.9 11
  68.0131 2230838.5 999
  95.0239 44082.6 19
  95.0353 77002.6 34
//