ACCESSION: MSBNK-HBM4EU-HB002862
RECORD_TITLE: Flufenacet-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; 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: Flufenacet_OH_30eV.txt

CH$NAME: Flufenacet-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₄H₁₃F₄N₃O₃S
CH$EXACT_MASS: 379.0599
CH$SMILES: C(*)C(C)N(C1=C(*)C(*)=C(C=C1)F)C(=O)C(*)OC2=NN=C(S2)C(F)(F)F *=[OH (n=1) & H (n=3)]
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.71 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 380.0677
MS$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$SPLASH: splash10-0w29-0910000000-279d23822c79792dfa59
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  59.0494 39826.2 9
  67.9713 12950.8 3
  67.9733 97116.6 23
  93.9834 15320.3 4
  109.0448 42610.8 10
  110.0401 49954.2 12
  111.0479 37686.1 9
  122.04 24938.2 6
  124.0558 743892.4 176
  125.0635 78848.2 19
  135.0478 103356.4 24
  135.0602 20967.5 5
  136.0558 1046840.2 247
  137.0634 53804.3 13
  149.0636 542698.2 128
  150.0715 160789.7 38
  151.0793 236864.7 56
  152.0506 2327422.7 550
  152.087 3891867.3 920
  164.0871 4228103 999
  170.9833 50259.9 12
  180.0818 85943.4 20
  182.0976 335575.2 79
  192.082 194687.7 46
  193.09 54110.4 13
  208.0769 2052765.1 485
  210.0925 344257.2 81
//