ACCESSION: MSBNK-Eawag-EQ418156
RECORD_TITLE: Fipronil-TP RPA 200761; 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 4181

CH$NAME: Fipronil-TP RPA 200761
CH$NAME: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₅Cl₂F₆N₃O₃S
CH$EXACT_MASS: 454.9333
CH$SMILES: NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(O)=O)S(=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H5Cl2F6N3O3S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(6(22-23)10(24)25)27(26)12(18,19)20/h1-2H,21H2,(H,24,25)
CH$LINK: PUBCHEM CID:23079075
CH$LINK: INCHIKEY OHWPIAZSHNMBAC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16106629

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.064 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 453.926
MS$FOCUSED_ION: PRECURSOR_M/Z 453.926
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$SPLASH: splash10-01p9-9200000000-1523e5d2520d0b155560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -1.85
  64.0067 C3N2- 1 64.0067 0.13
  65.0145 C3HN2- 1 65.0145 -0.13
  68.9957 CF3- 1 68.9958 -0.54
  85.9706 C2NOS- 1 85.9706 0.22
  111.9736 C3N2OS- 2 111.9737 -0.89
  136.0064 CHF5N2- 2 136.0065 -0.65
  162.01 C7H2F4- 3 162.0098 1.43
  181.008 C2HF6N3- 3 181.008 -0.26
  182.0159 C10HFN3- 3 182.016 -0.35
  232.9495 C8HCl2F2N2- 3 232.949 1.96
  252.9556 C8ClF4NO2- 3 252.9559 -1.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.9756 279724.7 106
  64.0067 1149213 437
  65.0145 226009.7 86
  68.9957 123932.8 47
  85.9706 2622661 999
  111.9736 323708.1 123
  136.0064 194194.8 73
  162.01 150984.9 57
  181.008 254029.3 96
  182.0159 164172.5 62
  232.9495 145275.2 55
  252.9556 75731.4 28
//