ACCESSION: MSBNK-HBM4EU-HB002860
RECORD_TITLE: Fenpropimorph-carboxy (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_carboxy_42eV.txt

CH$NAME: Fenpropimorph-carboxy
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₂₀H₃₁NO₃
CH$EXACT_MASS: 333.2295
CH$SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C(=O)O
CH$IUPAC: InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)
CH$LINK: INCHIKEY OZMMLYFAEKBWEE-UHFFFAOYSA-N

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 9.79 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 334.2373
MS$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$SPLASH: splash10-001i-2609000000-8b4265497909b17bab6d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0545 14346.8 5
  56.0498 16358.3 6
  58.0655 11455.9 4
  59.0493 36604.2 13
  70.0652 26279.7 9
  72.0809 36981.9 13
  81.0698 19267.1 7
  84.0807 9942.5 4
  86.0965 9295.3 3
  88.076 9343.4 3
  91.0543 130164.4 46
  98.0965 382076.4 136
  100.1123 6825.9 2
  102.0913 20381.2 7
  105.07 146706.5 52
  107.0493 306743.1 109
  112.1121 30581.2 11
  116.1071 250773.9 89
  117.0697 9466.6 3
  119.0854 13750 5
  128.1071 31157.5 11
  130.1228 283208.2 101
  131.0857 125938.3 45
  133.1013 176955.6 63
  145.1012 19311.7 7
  149.0962 20224 7
  171.0469 11779.6 4
  173.1173 12526.1 4
  173.1326 256509 91
  177.0912 383518.7 137
  184.0898 6877.4 2
  191.1068 25811.4 9
  219.139 14498.1 5
  288.2326 11830.7 4
  316.2258 8806.1 3
  318.2436 31332.9 11
  334.2377 2806125 999
//