ACCESSION: MSBNK-Eawag-EQ418101
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 15%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 8.085 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 455.9408
MS$FOCUSED_ION: PRECURSOR_M/Z 455.9406
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$SPLASH: splash10-000i-0002900000-6825c6f1e1fc5958d776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.9782 C4H2F3N2O2S+ 10 198.9784 -0.97
  289.9772 C7H5ClF4N3OS+ 10 289.9772 -0.15
  292.9724 C11HF6NS+ 4 292.9728 -1.44
  342.9555 C10H6Cl2F3N3OS+ 4 342.9555 -0.02
  358.9732 C10H6ClF4N3O3S+ 1 358.9749 -4.74
  368.9344 C11H4Cl2F3N3O2S+ 4 368.9348 -1.19
  386.9452 C11H6Cl2F3N3O3S+ 1 386.9454 -0.3
  393.9368 C11H5Cl2F5N2O2S+ 2 393.9363 1.16
  411.9506 C11H6Cl2F6N3OS+ 1 411.9507 -0.43
  437.9299 C12H4Cl2F6N3O2S+ 1 437.93 -0.18
  455.9405 C12H6Cl2F6N3O3S+ 1 455.9406 -0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  198.9782 301358.9 3
  289.9772 483216.8 5
  292.9724 2181242.8 25
  342.9555 5975963 70
  358.9732 178377.9 2
  368.9344 8592434 100
  386.9452 17916878 209
  393.9368 169927.4 1
  411.9506 1649657.6 19
  437.9299 85260920 999
  455.9405 44586784 522
  469.9574 1138556.5 13
//