ACCESSION: MSBNK-HBM4EU-HB002931
RECORD_TITLE: Terbutryn-OH-desmethyl (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_desmethyl_55eV.txt

CH$NAME: Terbutryn-desmethyl
CH$NAME: 4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazine-2-thiol
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₇N₅OS
CH$EXACT_MASS: 243.1199
CH$SMILES: C(*)C(*)NC1=NC(=NC(=N1)S)NC(C)(C)C(*) * = [OH (n=1) & H (n=2)]
CH$IUPAC: N/A

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 11.75 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$FOCUSED_ION: PRECURSOR_M/Z 244.1277
MS$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$SPLASH: splash10-014i-9000000000-43a36ef2ca60181d9b35
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0294 13002.1 61
  55.0545 11974 56
  57.045 5718.2 27
  58.0654 14017 66
  59.9905 4085.8 19
  67.0293 5809.7 27
  67.0543 8544.1 40
  68.0244 213612 999
  69.0085 41636 195
  69.0448 17057.8 80
  69.07 4413.2 21
  70.04 13291.5 62
  71.0604 20950.8 98
  71.9903 11089.8 52
  72.9854 4160.2 19
  75.0012 5907.3 28
  79.0542 10157.8 48
  81.0699 5738.8 27
  82.04 6599.5 31
  83.0604 4905.3 23
  84.9855 59411.7 278
  86.0349 8550.6 40
  86.0714 3856.6 18
  87.0135 2943.1 14
  91.0542 13660.8 64
  93.07 3268.9 15
  95.0491 4627 22
  96.0556 12755 60
  97.0398 3472 16
  97.0508 3686.2 17
  99.9964 9398.8 44
  105.0447 4947.4 23
  105.0698 6414.5 30
  108.0557 4784.1 22
  109.0512 3153.7 15
  111.0666 17391.4 81
  121.0504 2818 13
  127.0074 4906.2 23
  135.0664 5856.3 27
  140.0932 4238.2 20
  142.1002 3234.2 15
  179.0249 2820.9 13
//