ACCESSION: MSBNK-HBM4EU-HB002941
RECORD_TITLE: Fenpropimorph-N-dealkylation (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; 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: Fenpropimorph_N-dealkylation_CE42eV.txt

CH$NAME: Fenpropimorph-N-dealkylation
CH$NAME: 3-(4-tert-butylphenyl)-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₂₀O₂
CH$EXACT_MASS: 220.1463
CH$SMILES: OC(=O)C(C)CC2=CC=C(C=C2)C(C)(C)C
CH$IUPAC: InChI=1S/C14H20O2/c1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)
CH$LINK: INCHIKEY DWZYELZGJMFEMJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:106694

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$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.42
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 219.1392
MS$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$SPLASH: splash10-014i-0090000000-7d8550dccee4b9634b16
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  93.0346 370863.7 65
  111.0235 17096.6 3
  173.1339 97818.2 17
  219.1393 5740773 999
//