ACCESSION: MSBNK-HBM4EU-HB002833
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 12.88 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$SPLASH: splash10-0udi-0109000000-4f2b0c6a63fa90ea8ce4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  70.0774 3066.1 3
  116.0493 4397 5
  123.117 3422.2 4
  129.0446 4560.7 5
  146.0599 15467.8 17
  161.096 7426.2 8
  162.0995 8095.3 9
  163.096 3043.6 3
  174.0549 106601.7 116
  183.0555 10732.1 12
  184.0631 40920 45
  200.0579 10550.2 11
  246.1018 3636.5 4
  274.0962 6775.3 7
  275.0813 22639.4 25
  285.0895 10361.3 11
  301.0842 95324.6 104
  302.0921 917509 999
  312.0764 6060.8 7
  329.0797 5712.8 6
  330.0869 148390.6 162
  340.0716 5687.1 6
  344.1018 8454.3 9
  358.0811 10705.3 12
//