ACCESSION: MSBNK-Eawag-EQ418155
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-9260000000-e6169f4439b8e6052cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9755 CNS- 1 57.9757 -3.43
  64.0067 C3N2- 1 64.0067 0.01
  65.0144 C3HN2- 1 65.0145 -1.3
  68.9956 CF3- 1 68.9958 -2.42
  85.9706 C2NOS- 1 85.9706 0.31
  111.9735 C3N2OS- 2 111.9737 -1.3
  162.0095 C2HF5N3- 3 162.0096 -0.72
  181.008 C2HF6N3- 3 181.008 0.16
  182.016 C10HFN3- 3 182.016 -0.02
  201.0146 C7H3F6- 3 201.0144 0.57
  232.9488 C8HCl2F2N2- 4 232.949 -0.92
  236.9905 C10H4FNO3S- 3 236.9901 1.44
  252.955 C8H2Cl2F3N2- 4 252.9553 -0.93
  256.9976 C10H3ClF3N3- 3 256.9973 1.18
  287.961 C9H4Cl2F4NO- 9 287.9612 -0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9755 94492.6 29
  64.0067 799324.1 247
  65.0144 247930.7 76
  68.9956 96396.9 29
  85.9706 3228553.5 999
  111.9735 698658.4 216
  162.0095 72880.6 22
  181.008 351290.2 108
  182.016 82403.2 25
  201.0146 166653.5 51
  232.9488 1065574.2 329
  236.9905 246210.3 76
  252.955 1086390.1 336
  256.9976 468656 145
  287.961 106836.8 33
//