ACCESSION: MSBNK-HBM4EU-HB002919
RECORD_TITLE: Terbutryn-desaturated (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_desaturated_30eV.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$EXACT_MASS: 239.1195
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 14.28 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$FOCUSED_ION: PRECURSOR_M/Z 240.1273
MS$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$SPLASH: splash10-00lu-8900000000-7203c43df1e1dffd08e2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0546 6322.9 23
  57.0702 26396.5 97
  67.0545 3680.4 14
  68.0244 24308.6 90
  69.0448 207716.8 767
  69.0699 3938.4 15
  71.0857 3245 12
  74.0059 34037.4 126
  75.0263 9548.9 35
  79.0541 4490.4 17
  81.0697 3280.5 12
  91.0324 84690.6 313
  91.0542 6069.1 22
  93.0699 6443.3 24
  94.04 55017.7 203
  95.0856 4948.3 18
  100.0214 8970.8 33
  105.0333 3132.3 12
  105.07 3826 14
  107.0491 17282.3 64
  107.0857 2932.3 11
  109.065 2751.6 10
  110.0461 6660.2 25
  111.0666 54603.5 202
  116.0278 42727.1 158
  117.0481 8652.9 32
  117.07 7951.8 29
  119.0856 6351.8 23
  131.0852 4183.8 15
  136.062 20566.5 76
  142.0434 30471.2 112
  157.0548 2998.9 11
  169.042 3671.7 14
  184.0652 270699 999
//