ACCESSION: MSBNK-HBM4EU-HB002881
RECORD_TITLE: Metamitron-metabolite (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; 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: Metamitron_metabolite_42eV.txt

CH$NAME: Metamitron-metabolite
CH$NAME: 3-methyl-5-phenyl-4H-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₉N₃
CH$EXACT_MASS: 159.0789
CH$SMILES: CC1=NN=C(N1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C9H9N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
CH$LINK: CAS 3213-91-0
CH$LINK: COMPTOX DTXSID50344087
CH$LINK: INCHIKEY UJCLXNPHJKRLPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:594381

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$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.99 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 160.0867
MS$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$SPLASH: splash10-03di-0900000000-f4d4c57ff2654343504a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0545 18117.6 2
  57.045 46852.5 5
  57.0701 15063.8 2
  58.0654 21690.5 2
  67.0542 14182 1
  69.0699 19773.2 2
  71.049 26958.1 3
  77.0387 21086.8 2
  81.07 109264.1 11
  85.0647 41861.8 4
  91.054 43503.4 5
  92.0493 43761.4 5
  95.0491 19316.3 2
  97.0645 19003.8 2
  99.0804 36193.3 4
  104.0495 265683 28
  105.0334 21365.6 2
  115.0146 299108.7 31
  118.0648 17023.9 2
  119.0604 257858.9 27
  123.0803 13735 1
  129.0302 353588.3 37
  160.0869 9586081 999
//