ACCESSION: MSBNK-HBM4EU-HB002835
RECORD_TITLE: Azoxystrobin-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: Azoxystrobin_OH_30eV.txt

CH$NAME: Azoxystrobin-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₂₂H₁₇N₃O₆
CH$EXACT_MASS: 419.1102
CH$SMILES: C(*)OC=C(C1=C(*)C(*)=C(*)C(*)=C1OC2=NC(*)=NC(=C(*)2)OC3=C(*)C(*)=C(*)C(*)=C3C#N)C(=O)OC(*) *= [OH (n=1) & H(n=11)]
CH$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 12.36 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$FOCUSED_ION: PRECURSOR_M/Z 420.118
MS$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$SPLASH: splash10-03dr-0009000000-3040e92f789eceacc81d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  107.0491 3664.6 5
  129.0445 4890 7
  134.0601 25523.8 36
  143.06 14604.3 20
  161.0227 5610.8 8
  162.0545 9599.7 13
  172.0387 5252.4 7
  187.0499 10045 14
  188.034 32414 45
  193.0497 7497.9 10
  199.0497 7576.3 11
  201.0659 27882.1 39
  202.0494 6944.4 10
  210.0665 21016.7 29
  213.0654 6808 10
  217.0358 6405.8 9
  226.0365 5876.3 8
  232.0603 43267.6 60
  252.0759 15725.4 22
  290.0799 4142.6 6
  300.0765 5055.6 7
  301.0842 15246.9 21
  303.0761 23324.3 33
  304.0595 5281.4 7
  304.1073 4729.3 7
  305.0915 10560.9 15
  314.0922 4967.8 7
  316.0713 7887.7 11
  317.0777 21824.5 30
  319.0709 30181.1 42
  328.0712 9728.5 14
  329.0556 9147.9 13
  331.0713 8353.8 12
  331.095 12617.2 18
  332.1029 66775.4 93
  333.087 20743.7 29
  342.0866 9093.2 13
  344.0661 6329.7 9
  344.1028 3744.5 5
  345.0741 311838.1 435
  356.0657 6602.9 9
  360.0974 715637 999
  388.0924 494261.1 690
//