ACCESSION: MSBNK-HBM4EU-HB002918
RECORD_TITLE: Terbutryn-desaturated (TENTATIVE); LC-ESI-QFT; MS2; CE: 55%; 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: Terbutryn_desaturated_55eV.txt

CH$NAME: Terbutryn-desaturated
CH$NAME: N2-tert-butyl-N4-ethenyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₇N₅S
CH$EXACT_MASS: 239.1193
CH$SMILES: C=CNC1=NC(=NC(=N1)SC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H17N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H,1H2,2-5H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY WWGFOVBITPNLNL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 12.99 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$FOCUSED_ION: PRECURSOR_M/Z 240.1271
MS$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$SPLASH: splash10-00lr-9000000000-c07df88fda6e31ed4983
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0294 202161.2 129
  57.045 92816.3 59
  57.0702 31593.3 20
  57.9749 22977.6 15
  58.0654 63315.7 40
  59.9905 57891 37
  68.0244 807846.5 515
  69.0447 5372.7 3
  71.0604 74312.6 47
  71.9903 319988.8 204
  79.0543 4287.6 3
  82.04 73345.6 47
  83.0603 10792.1 7
  84.9855 1568296 999
  91.0542 25429.4 16
  96.0556 70059.1 45
  99.0011 67265 43
  103.0543 4733.6 3
  105.0445 3546.5 2
  107.0491 10549.3 7
  109.9806 4336.8 3
  110.0461 12728 8
  113.0168 43036.7 27
  114.0122 9751.6 6
  115.0542 5728.2 4
  117.0698 15239.3 10
  127.0073 53693.4 34
  138.0771 3572.7 2
  141.0229 11476 7
  155.0385 13689.3 9
//