ACCESSION: MSBNK-HBM4EU-HB002858
RECORD_TITLE: Fenpropimorph-desaturated-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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Fenpropimorph_desaturated-desisopropyl_42eV.txt

CH$NAME: Fenpropimorph-desaturated-desisopropyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₇H₂₇NO
CH$EXACT_MASS: 261.2085
CH$SMILES: N(CC(O)C)CC(=C)CC2=CC=C(C=C2)C(C)(C)C
CH$IUPAC: InChI=1S/C17H27NO/c1-13(11-18-12-14(2)19)10-15-6-8-16(9-7-15)17(3,4)5/h6-9,14,18-19H,1,10-12H2,2-5H3
CH$LINK: INCHIKEY OEQAPPBOOZWSAV-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 10.43 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 262.2163
MS$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$SPLASH: splash10-006t-6920000000-49ba29c0958cce27352d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.05 5212 1
  57.0702 282884.6 64
  58.0654 253820.2 57
  59.0495 8625.1 2
  67.0544 14701.6 3
  69.0698 10314.1 2
  70.0652 17053.6 4
  71.0491 2719.8 1
  72.0808 991886.1 224
  74.0601 74063.3 17
  79.0543 12704.5 3
  81.0699 19625.5 4
  83.0857 6198.5 1
  85.0649 4225.9 1
  86.0964 12161.8 3
  88.0758 57957.7 13
  91.0543 66224.8 15
  93.07 22564.2 5
  95.0494 2415.8 1
  95.0856 21610.3 5
  97.065 1901.4 0
  97.1012 7609.1 2
  105.07 101981.8 23
  107.0856 29143.6 7
  109.0647 3298.6 1
  109.1015 12727.1 3
  114.0908 2480.5 1
  117.0704 7534.7 2
  119.0856 96454.8 22
  121.1012 18365.8 4
  123.1169 3512 1
  131.0857 17716.2 4
  132.0935 43064.3 10
  133.1014 28527.5 6
  135.1168 11564.7 3
  137.0964 2828.6 1
  145.1012 17935.8 4
  147.1169 1909941.3 431
  149.1329 6670.7 2
  159.1175 6886.5 2
  161.1326 51017.7 12
  163.1123 2905.5 1
  163.1482 3401.4 1
  165.1281 2375.1 1
  173.1325 5189.1 1
  175.1488 3291 1
  187.1485 4901.5 1
  189.164 112293.5 25
  190.1578 15421 3
  206.1538 13900.2 3
  208.1691 19223.8 4
  214.2166 11968.5 3
  246.1839 6053.7 1
  246.2218 146992.6 33
  262.2163 475259.9 107
//