ACCESSION: MSBNK-HBM4EU-HB002912
RECORD_TITLE: Terbuthylazine-desaturated (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: Terbuthylazine_desaturated_42eV.txt

CH$NAME: Terbuthylazine-desaturated
CH$NAME: N2-tert-butyl-6-chloro-N4-ethenyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₄ClN₅
CH$EXACT_MASS: 227.093
CH$SMILES: C=CNC1=NC(=NC(=N1)Cl)NC(C)(C)C
CH$IUPAC: InChI=1S/C9H14ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H,1H2,2-4H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY BUQMIGOVPVIUER-UHFFFAOYSA-N

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 10.59 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 228.1008
MS$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$SPLASH: splash10-00di-1900000000-a65e71950a38cd819a5c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0702 65282.6 7
  61.9799 15761.6 2
  68.0244 89404.5 10
  69.0449 17621.6 2
  71.0605 78169.9 9
  79.0058 575131.2 65
  81.0699 5078.7 1
  83.0854 2889 0
  90.0104 13858.6 2
  94.04 36471.2 4
  95.0364 2931.9 0
  95.0854 6823.7 1
  96.0556 517882.7 59
  104.001 172411.2 20
  105.0216 53824.7 6
  109.1013 4088.3 0
  110.0462 34426 4
  130.0169 25941.6 3
  132.0324 538218.8 61
  136.0618 10230.5 1
  138.0774 142941.7 16
  145.028 7105.9 1
  146.0228 401340.3 46
  159.0303 3777.9 0
  172.0385 857274.3 98
  174.0542 8782198 999
  228.101 161493.2 18
//