ACCESSION: MSBNK-HBM4EU-HB002911
RECORD_TITLE: Terbuthylazine-desethyl (PROBABLE); 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: Probable structure confirmed via library spectrum match (Level 2a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Terbuthylazine_desethyl_30eV.txt

CH$NAME: Terbuthylazine-desethyl
CH$NAME: N2-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0773
CH$SMILES: NC1=NC(=NC(=N1)Cl)NC(C)(C)C
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: COMPTOX DTXSID80184211
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:108201

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 12.04 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$FOCUSED_ION: PRECURSOR_M/Z 202.0851
MS$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$SPLASH: splash10-0f92-5900000000-4d8bc86023be74e7e322
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0702 162202.3 63
  61.9794 72223.4 28
  68.0244 912426.9 353
  79.0058 1523440.9 590
  85.051 12784.8 5
  104.001 1324489.6 513
  110.0462 637046 247
  146.0228 2579729 999
//