ACCESSION: MSBNK-HBM4EU-HB002942
RECORD_TITLE: Fipronil-deschloro (Unequivocal molecular formula); 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: Unequivocal molecular formula (Level 4)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Fipronil_deschloro_CE30eV.txt

CH$NAME: Fipronil-deschloro
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₃ClF₆N₄O₂S
CH$EXACT_MASS: 415.9569
CH$SMILES: N/A
CH$IUPAC: N/A

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 15.94
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 414.9479
MS$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$SPLASH: splash10-001i-0290300000-c1845a35c6ba4a9f0b82
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.9984 4515.1 1
  76.0067 5143 1
  88.0066 27520.4 7
  89.0146 3313.6 1
  112.0001 3835.8 1
  130.9985 3281 1
  148.9911 21660.5 5
  150.0033 50494.4 12
  158.0098 4117.7 1
  170.0096 479131.6 114
  180.9939 3322 1
  181.975 3933.5 1
  182.0096 242211.7 58
  183.0173 1733910.3 413
  200.9973 5962 1
  206.0099 5697.7 1
  207.0172 12918.9 3
  216.9783 54708.4 13
  216.992 44356.5 11
  217.9862 587541.1 140
  218.0078 18750.3 4
  227.0183 3972.1 1
  233.9811 891292.6 212
  235.0232 27105.4 6
  240.9797 4393.8 1
  243.9892 637936.9 152
  245.9812 46559.6 11
  246.0155 102497.8 24
  246.9888 8605.6 2
  251.0185 71792.3 17
  257.9807 25382.9 6
  257.9924 64279.3 15
  259.984 121849.4 29
  261.9862 73949.2 18
  268.9843 11441.7 3
  271.984 88880.8 21
  281.9922 4197202 999
  283 767995.6 183
  283.9845 19904 5
  284.9792 44982.3 11
  287.9788 9403.6 2
  297.9871 569161.6 135
  300.9906 88244.5 21
  313.9822 11929.7 3
  325.9822 11320.4 3
  345.9541 306232.5 73
  348.9572 15900 4
  350.988 5140.4 1
  414.9493 3758124.3 894
//