ACCESSION: MSBNK-HBM4EU-HB002943
RECORD_TITLE: Fipronil-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M-H]-
DATE: 2020.02.03
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Fipronil_OH_CE30eV.txt

CH$NAME: Fipronil-OH
CH$NAME: 5-amino-1-[2,6-dichloro-3-hydroxy-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₄Cl₂F₆N₄O₂S
CH$EXACT_MASS: 451.9336
CH$SMILES: C1=C(C(O)=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C12H4Cl2F6N4O2S/c13-4-1-3(11(15,16)17)8(25)6(14)7(4)24-10(22)9(5(2-21)23-24)27(26)12(18,19)20/h1,25H,22H2
CH$LINK: INCHIKEY HQAOXGNSQGPTGQ-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.92 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 450.9258
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-001i-0190200000-fda3cc02ea1629eb156e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.9983 5746.7 1
  76.0067 6447.2 1
  82.9608 88410.8 16
  108.9601 3247.6 1
  121.0106 3843.3 1
  132.9575 249428.4 45
  148.991 13530.3 2
  150.0032 30548.5 6
  158.0099 3921.2 1
  170.0096 154545.4 28
  182.0096 139486.2 25
  183.0173 901799.1 163
  200.9968 7300 1
  206.0094 4930.5 1
  207.0169 6031.7 1
  208.0121 3987.4 1
  216.9785 32341.4 6
  216.9912 24127.5 4
  217.9861 477152.7 86
  219.9777 4709.6 1
  227.0185 3976.8 1
  233.981 488697.6 88
  235.023 21007.9 4
  243.9891 375881.2 68
  245.981 49703.7 9
  246.0155 83454.9 15
  246.9892 4478.3 1
  251.0184 34567.6 6
  253.9861 3931.3 1
  257.9805 8671.6 2
  257.9924 28328.1 5
  259.984 57044 10
  261.986 82739.4 15
  271.9839 44643.9 8
  281.9922 5533630 999
  283 447723.2 81
  283.9846 9713.7 2
  284.9793 20066.6 4
  287.9796 5127.8 1
  297.9871 329960.4 60
  300.9905 68334.2 12
  345.9539 236510.1 43
  348.9582 13827.2 2
  350.9873 5947.2 1
  414.9493 2357414.9 426
//