ACCESSION: MSBNK-Eawag-EQ418406
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSAA798670; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4r-5900000000-e26e1cb2961110faa851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.01
52.0182 C3H2N+ 1 52.0182 0.44
53.0022 C3HO+ 1 53.0022 0.12
53.0386 C4H5+ 1 53.0386 0.26
54.0339 C3H4N+ 1 54.0338 0.9
55.018 C3H3O+ 1 55.0178 2.56
58.0286 C2H4NO+ 1 58.0287 -1.8
59.0291 C3H4F+ 1 59.0292 -1.01
66.0213 C3H2N2+ 1 66.0212 0.17
66.0338 C4H4N+ 1 66.0338 -1.03
67.0178 C4H3O+ 1 67.0178 -0.72
68.0131 C3H2NO+ 1 68.0131 -0.14
81.0448 C4H5N2+ 1 81.0447 0.79
82.0287 C4H4NO+ 1 82.0287 0.02
109.0396 C5H5N2O+ 1 109.0396 0.04
113.0509 C5H6FN2+ 1 113.051 -0.5
116.0304 C5H4F2N+ 1 116.0306 -1.65
137.0346 C6H5N2O2+ 1 137.0346 0.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
51.0229 372680.2 23
52.0182 675443.9 42
53.0022 392659.2 24
53.0386 4024902 254
54.0339 1348424.5 85
55.018 425131.9 26
58.0286 154456.2 9
59.0291 95226.4 6
66.0213 278396.2 17
66.0338 336013.7 21
67.0178 458475.6 29
68.0131 5342709.5 338
68.882 268479.1 16
81.0448 432318.9 27
82.0287 4748050.5 300
109.0396 15788422 999
109.0503 1216651.9 76
113.0509 1293538.9 81
116.0304 81859.9 5
137.0346 13312400 842
155.0452 2359340.2 149
//
