ACCESSION: MSBNK-HBM4EU-HB002832
RECORD_TITLE: Azoxystrobin-metabolite (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Azoxystrobin_metabolite_30eV.txt

CH$NAME: Azoxystrobin-metabolite
CH$NAME: 2-[(6-hydroxypyrimidin-4-yl)oxy]benzonitrile
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₇N₃O₂
CH$EXACT_MASS: 213.0529
CH$SMILES: OC2=NC=NC(=C2)OC3=CC=CC=C3C#N
CH$IUPAC: InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)
CH$LINK: INCHIKEY AEPJWPTWMHUKLG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17853280

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 8.9 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$FOCUSED_ION: PRECURSOR_M/Z 214.0607
MS$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$SPLASH: splash10-00di-1900000000-1ad65e14e0b8986fa7c4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0233 2946.1 2
  53.0389 2968.5 2
  65.0387 24648.3 18
  67.0544 4061.4 3
  68.0132 180711.3 129
  68.9972 7163 5
  78.0339 3221.5 2
  92.0494 140682.3 101
  95.0238 3268.3 2
  95.0492 5376.3 4
  102.0338 10474.6 7
  110.0603 3919.1 3
  116.0494 24732.9 18
  120.0444 1398391 999
  129.0447 11138.5 8
  130.04 44085.7 31
  138.0553 3403.5 2
  144.0446 6529.1 5
  145.0397 5626.8 4
  146.0239 5985.8 4
  146.0712 3558.6 3
  187.0502 389179.2 278
  214.0609 8720.2 6
//