ACCESSION: MSBNK-Eawag-EQ418153
RECORD_TITLE: Fipronil-TP RPA 200761; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-1090000000-7a5319db31d9e4a8225f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0065 C3N2- 1 64.0067 -2.85
  65.0144 C3HN2- 1 65.0145 -2
  85.9707 C2NOS- 1 85.9706 0.49
  111.9737 C3N2OS- 3 111.9737 0.07
  227.9596 C10ClF3O- 5 227.9595 0.13
  232.9491 C8HCl2F2N2- 3 232.949 0.39
  236.9897 C10H4FNO3S- 2 236.9901 -1.78
  252.9552 C8H2Cl2F3N2- 5 252.9553 -0.09
  256.9973 C10H3ClF3N3- 3 256.9973 -0.12
  271.9842 C10H2ClF3N3O- 5 271.9844 -0.67
  287.9616 C4HClF6N3O3- 10 287.9616 -0.03
  303.9564 C10H2ClF3N3OS- 9 303.9565 -0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.0065 217731.9 13
  65.0144 184522.6 11
  85.9707 3466342.5 212
  111.9737 1321898.2 81
  227.9596 204995.4 12
  232.9491 1744881.2 107
  236.9897 86446.3 5
  252.9552 16271437 999
  256.9973 3976240 244
  271.9842 1382386.9 84
  287.9616 1447158.9 88
  303.9564 151683.9 9
//