ACCESSION: MSBNK-HBM4EU-HB002834
RECORD_TITLE: Azoxystrobin-desmethyl (Unequivocal molecular formula); 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: Unequivocal molecular formula (Level 4)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Azoxystrobin_desmethyl_30eV.txt

CH$NAME: Azoxystrobin-desmethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₂₁H₁₅N₃O₅
CH$EXACT_MASS: 389.0997
CH$SMILES: N/A
CH$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 13.23 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$FOCUSED_ION: PRECURSOR_M/Z 390.1075
MS$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$SPLASH: splash10-0udi-0109000000-13a276dd0351cf67fc4a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  95.0855 3557.7 6
  107.0494 5006.9 9
  116.0494 6614.7 12
  120.0444 4374.9 8
  134.0601 5422.2 10
  143.0602 4754.3 9
  146.06 5384.6 10
  172.0392 8099.2 15
  173.081 3733.8 7
  174.055 68196.4 123
  183.0556 5574.1 10
  184.0627 4592.1 8
  187.0503 4242.7 8
  201.0654 6155.2 11
  216.0657 3751.4 7
  275.0812 12884.5 23
  300.0771 3435.7 6
  301.0844 117351.2 212
  302.0922 552860 999
  316.1065 3773.5 7
  329.0792 36228 65
  330.0679 7360.9 13
  330.087 93660.6 169
  340.0733 4384.4 8
  344.1025 43955.7 79
  358.0824 8568 15
  372.0971 11448.6 21
//