ACCESSION: MSBNK-HBM4EU-HB002861
RECORD_TITLE: Fenpropimorph-OH (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_42eV.txt

CH$NAME: Fenpropimorph-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₂₀H₃₃NO₂
CH$EXACT_MASS: 319.2504
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 9.73 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 320.2582
MS$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$SPLASH: splash10-00di-2709000000-4209822decdfbd45e824
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0545 100018.7 10
  59.0493 47632.1 5
  70.0652 73084 8
  72.0808 108188.2 11
  73.0649 149522.6 16
  81.07 52001 5
  86.0964 38994.7 4
  88.0756 50361.4 5
  91.0542 428529.8 45
  98.0965 1094998.8 115
  100.1121 32187.8 3
  102.0914 115498.6 12
  105.07 626275.3 66
  112.1122 37450.9 4
  116.1071 819149.4 86
  117.0701 97281.9 10
  119.0856 60414.3 6
  130.1228 1126815.7 118
  131.0855 130062.1 14
  133.1013 2540509.4 266
  145.1014 845034.5 88
  147.1164 33092.9 3
  159.1169 76539.2 8
  163.1119 700916.8 73
  174.1405 54076.9 6
  175.1475 41106.1 4
  176.1549 24026.7 3
  177.1273 43763.9 5
  187.1489 79173.8 8
  205.1584 30475 3
  276.2691 25045.1 3
  302.2444 31290.2 3
  320.2585 9546050 999
//