ACCESSION: MSBNK-HBM4EU-HB002905
RECORD_TITLE: Picolinafen-OH-O-dealkylation (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: Picolinafen_OH-O-dealkylation_30eV.txt

CH$NAME: Picolinafen-OH-O-dealkylation
CH$NAME: 6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₈F₃NO₃
CH$EXACT_MASS: 283.0444
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-6-2-5-10(17-11)12(18)19/h1-7H,(H,18,19)
CH$LINK: CAS 137640-84-7
CH$LINK: COMPTOX DTXSID60401438
CH$LINK: INCHIKEY LFRASJXUIQMIMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4271775

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 13.93 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$SPLASH: splash10-052r-0090000000-0e063d9ed5c1ff91e343
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0025 7258.8 1
  67.9892 8816.5 2
  73.0084 42418.4 7
  94.0289 12021.9 2
  101.0197 26179.9 4
  141.0573 9662.5 2
  143.03 9104.2 2
  145.0259 198064.3 34
  163.0365 55014.4 9
  166.0464 10396.1 2
  173.0322 302993.9 52
  183.0417 92692.8 16
  188.0505 36605.8 6
  190.0462 189400.3 32
  210.0525 262355.5 45
  218.0413 81206 14
  236.0519 126031.9 21
  238.0473 5859144 999
  256.0579 3399498.8 580
//