ACCESSION: MSBNK-Eawag-EQ418409
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSAA798670; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 2.916 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$SPLASH: splash10-0udi-9000000000-3731a43e7640feaab7b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.61
  51.0041 CHF2+ 1 51.0041 0.21
  51.0229 C4H3+ 1 51.0229 0.23
  52.0182 C3H2N+ 1 52.0182 0.51
  53.0022 C3HO+ 1 53.0022 0.12
  53.0385 C4H5+ 1 53.0386 -1.9
  53.9973 C2NO+ 1 53.9974 -2.41
  54.0339 C3H4N+ 1 54.0338 0.9
  57.0135 C3H2F+ 1 57.0135 -0.67
  66.0213 C3H2N2+ 1 66.0212 0.05
  67.0178 C4H3O+ 1 67.0178 -0.15
  68.0131 C3H2NO+ 1 68.0131 -0.26
  70.0213 C4H3F+ 1 70.0213 -0.63
  82.0286 C4H4NO+ 1 82.0287 -1.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 342667.1 235
  51.0041 382196.2 262
  51.0229 532341.5 365
  52.0182 1317195.1 904
  53.0022 1455435 999
  53.0385 272119.5 186
  53.9973 276805.6 189
  54.0339 644128 442
  57.0135 172499.5 118
  66.0213 1184325.4 812
  67.0178 176763.5 121
  68.0131 1191602 817
  70.0213 239618.6 164
  82.0286 275662.2 189
//