ACCESSION: MSBNK-Eawag-EQ418408
RECORD_TITLE: Fluxapyroxad (BAS 700 F)-TP CSAA798670; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0uxr-9000000000-998a5ddc42088c59bb90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.45
51.004 CHF2+ 1 51.0041 -1.96
51.023 C4H3+ 1 51.0229 1.13
52.0182 C3H2N+ 1 52.0182 0.07
53.0022 C3HO+ 1 53.0022 0.63
53.0386 C4H5+ 1 53.0386 0.47
54.0339 C3H4N+ 1 54.0338 0.76
55.0178 C3H3O+ 1 55.0178 -1.39
66.0212 C3H2N2+ 1 66.0212 -0.53
66.0338 C4H4N+ 1 66.0338 0.01
67.0179 C4H3O+ 1 67.0178 0.87
68.0131 C3H2NO+ 1 68.0131 0.19
70.0213 C4H3F+ 1 70.0213 -0.74
81.0447 C4H5N2+ 1 81.0447 -0.53
82.0288 C4H4NO+ 1 82.0287 0.67
109.0397 C5H5N2O+ 1 109.0396 0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0152 116721.8 43
51.004 282257.9 105
51.023 570222.8 213
52.0182 1031592.6 387
53.0022 1468732.2 551
53.0386 1059945.2 397
54.0339 900900.9 338
55.0178 278628.2 104
66.0212 1331283.9 499
66.0338 243859.3 91
67.0179 249028.6 93
68.0131 2662174 999
70.0213 309610.9 116
81.0447 188811.4 70
82.0288 827786.6 310
109.0397 543749.8 204
109.0509 178915.5 67
//
