ACCESSION: MSBNK-Eawag-EQ418154
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udr-3090000000-82ad89aeb10431fe24f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9755 CNS- 1 57.9757 -2.84
  64.0066 C3N2- 1 64.0067 -1.18
  65.0145 C3HN2- 1 65.0145 -0.24
  85.9706 C2NOS- 1 85.9706 0.31
  111.9737 C3N2OS- 3 111.9737 0.48
  181.0078 C2HF6N3- 3 181.008 -1.27
  201.0136 C10HF2N3- 2 201.0144 -3.85
  227.9606 C2ClF5N3O2- 6 227.9605 0.41
  232.9489 C8HCl2F2N2- 4 232.949 -0.39
  236.9911 C10H2ClF2N3- 5 236.9911 -0.01
  252.9552 C8H2Cl2F3N2- 5 252.9553 -0.39
  256.9973 C10H3ClF3N3- 3 256.9973 0
  258.0059 C10H2F4N2O2- 3 258.0058 0.48
  271.9841 C10H2ClF3N3O- 4 271.9844 -1.12
  287.9613 C9H4Cl2F4NO- 10 287.9612 0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9755 89884.1 14
  64.0066 513953.6 82
  65.0145 269385.8 43
  85.9706 3825568.8 613
  111.9737 1239864.4 198
  181.0078 99858.5 16
  201.0136 118553.3 18
  227.9606 161363 25
  232.9489 2967720 475
  236.9911 526527.4 84
  252.9552 6233954 999
  256.9973 2289333.2 366
  258.0059 103622.8 16
  271.9841 608618.6 97
  287.9613 1004475.8 160
//