ACCESSION: MSBNK-HBM4EU-HB002930
RECORD_TITLE: Terbutryn-OH-desmethyl (TENTATIVE); 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: Tentative structure, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Terbutryn_OH_desmethyl_30eV.txt

CH$NAME: Terbutryn-OH-desmethyl
CH$NAME: 4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazine-2-thiol
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₇N₅OS
CH$EXACT_MASS: 243.1144
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 11.92 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$FOCUSED_ION: PRECURSOR_M/Z 244.1222
MS$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$SPLASH: splash10-004i-5900000000-7f3ce918b6cdc848c4f6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0702 4571.3 97
  58.0653 3436.6 73
  67.0544 7770 166
  68.0245 8759.4 187
  69.07 12643.6 270
  71.0492 4078.5 87
  71.0605 25758.7 549
  79.0542 4347.8 93
  81.0699 8063 172
  83.0854 3940.2 84
  85.0648 3581.2 76
  86.0348 4887.1 104
  86.0711 5281.6 113
  91.0542 5587.1 119
  93.0699 7780.8 166
  95.0856 8162.8 174
  96.0556 3977.2 85
  97.0648 5245.3 112
  102.0121 10352.4 221
  103.0324 3374.3 72
  105.0699 3483.2 74
  107.0856 3943.5 84
  109.0651 3775 80
  109.1013 3837.2 82
  121.1013 6889.5 147
  123.0805 3559.9 76
  126.0773 4215.6 90
  127.0073 32292 689
  128.0277 46848 999
  138.0777 8168.8 174
  142.0183 18514.5 395
  142.0724 3148.7 67
  170.0497 10766.2 230
  171.0473 6082.5 130
  186.0812 6060.2 129
  188.0602 20712.4 442
//