ACCESSION: MSBNK-HBM4EU-HB002859
RECORD_TITLE: Fenpropimorph-OH-desisopropyl (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; 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: Fenpropimorph_OH-desisopropyl_42eV.txt

CH$NAME: Fenpropimorph-OH-desisopropyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₇H₂₉NO₂
CH$EXACT_MASS: 279.2192
CH$SMILES: N(C(*)C(O)C(*))C(*)C(C(*))C(*)C2=C(*)C(*)=C(C=C2)C(C(*))(C)C *=[OH (n=1) & H (n=7)]
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$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 9.31 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 280.227
MS$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$SPLASH: splash10-001i-4590000000-94f3dd12980a5e6bfcae
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0545 84398.3 11
  57.0701 56683.1 8
  58.0654 694059.4 92
  69.0699 38448.4 5
  72.0809 2383207.3 316
  73.0649 194989 26
  91.0543 558019 74
  93.0699 67877.5 9
  105.07 511583.8 68
  117.0698 110584.7 15
  119.0854 79344.2 11
  121.1009 30286.4 4
  131.0855 183803.9 24
  133.1013 2160678.8 287
  145.1014 1088651.3 145
  147.1175 38897.9 5
  159.1167 114863.7 15
  163.1119 831302.4 110
  187.1485 144477.2 19
  205.1591 103088.6 14
  262.1903 56930 8
  262.2166 864279 115
  263.22 167739.2 22
  280.2272 7525482 999
//