ACCESSION: MSBNK-HBM4EU-HB002849
RECORD_TITLE: Diflufenican-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
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, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Diflufenican_OH_30eV.txt

CH$NAME: Diflufenican-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₉H₁₁F₅N₂O₃
CH$EXACT_MASS: 410.0686
CH$SMILES: C(*)1=C(*)C(=C(*)C(=C(*)1)OC2=C(C(*)=C(*)C(*)=N2)C(=O)NC3=C(C(*)=C(C(*)=C(*)3)F)F)C(F)(F)F *=[OH (n=1) & H (n=9)]
CH$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 POSITIVE
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 13.2 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$FOCUSED_ION: PRECURSOR_M/Z 411.0764
MS$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$SPLASH: splash10-053r-0490000000-bcb35f23a89ab292c12c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  78.0338 4439.3 19
  93.9954 3173.8 13
  96.0443 22336.7 94
  107.017 3505 15
  128.0495 3742.7 16
  140.0494 23939.5 100
  144.0229 3275.2 14
  151.0354 37366.6 157
  152.0307 5716.3 24
  152.0491 2952.7 12
  156.0443 4426.7 19
  158.0399 30654.9 128
  159.0479 6496 27
  172.0393 3602.8 15
  176.0504 3583.5 15
  178.0462 76794.4 322
  186.0351 5909.6 25
  187.0428 7611.1 32
  196.0394 3970.6 17
  196.0504 4214.8 18
  206.0314 6081.4 25
  206.0411 91633.9 384
  207.0489 11446.4 48
  214.0303 9794.1 41
  215.0385 4051.4 17
  233.0523 5828.5 24
  234.036 238517 999
  242.0246 22789.1 95
  262.0308 26169.1 110
  280.041 11992.6 50
  301.0876 3618.5 15
  325.0569 4731.9 20
//