MassBank Record: MSBNK-Eawag-EQ418351
ACCESSION: MSBNK-Eawag-EQ418351
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSCD465008; LC-ESI-QFT; MS2; CE: 15%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 2.063 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 141.0106
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0168
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$SPLASH: splash10-00kf-1900000000-094f940abad259854035
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.06
65.9986 C3NO- 1 65.9985 0.51
69.0148 C4H2F- 1 69.0146 2.34
86.0048 C3HFNO- 1 86.0048 -0.05
92.9981 C5HO2- 1 92.9982 -0.98
97.0207 C4H2FN2- 1 97.0207 -0.29
113.0158 C4H2FN2O- 1 113.0157 0.83
113.9997 C4HFNO2- 1 113.9997 -0.24
117.0271 C4H3F2N2- 1 117.027 0.76
121.0045 C5HN2O2- 1 121.0044 1.05
141.0107 C5H2FN2O2- 1 141.0106 0.7
161.0169 C5H3F2N2O2- 1 161.0168 0.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
50.0036 33088.6 2
65.9986 2228709.2 145
69.0148 34553.9 2
86.0048 144041.1 9
92.9981 92819.7 6
97.0207 690431.9 44
113.0158 295100.6 19
113.9997 311908.3 20
117.0271 9967146 649
118.0305 132735.6 8
121.0045 475562.8 30
141.0107 15331794 999
142.0143 236869.3 15
161.0169 488204.8 31
//