ACCESSION: MSBNK-HBM4EU-HB002848
RECORD_TITLE: Diflufenican-metabolite (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Diflufenican_metabolite_30eV.txt

CH$NAME: Diflufenican-metabolite
CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₈F₃NO₃
CH$EXACT_MASS: 283.0444
CH$SMILES: OC(=O)C1=CC=CN=C1OC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
CH$LINK: CAS 36701-89-0
CH$LINK: COMPTOX DTXSID60957940
CH$LINK: INCHIKEY OBRGOFGSXWAVNZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:215891

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$FOCUSED_ION: PRECURSOR_M/Z 284.0522
MS$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$SPLASH: splash10-014i-0190000000-8e631e79d1e7cc82b049
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  78.0338 3366.8 4
  96.0443 9910.9 13
  105.0698 4008.5 5
  112.0392 10558.9 14
  122.0236 15769.2 21
  140.0341 28234.3 37
  145.026 13081.3 17
  169.0522 17179.9 23
  172.0371 2955.3 4
  172.0555 9232.6 12
  183.0416 39922.6 52
  190.0463 16652.3 22
  192.0618 4328.4 6
  210.0524 28091.3 37
  214.0481 3960.5 5
  218.0412 38725.4 51
  220.0564 4953.7 7
  238.0473 181209.6 238
  246.036 188578.1 248
  264.0465 8964 12
  266.0422 760902 999
  284.0526 67731.8 89
//