ACCESSION: MSBNK-HBM4EU-HB002920
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 14.37 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$SPLASH: splash10-00lu-7900000000-0877adf1154b5b57fea9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0546 3150.3 3
  57.0702 37091.4 38
  67.0292 3321.3 3
  67.0544 6620 7
  68.0244 76405.7 79
  69.0448 661054.4 686
  69.0698 3901.1 4
  74.0059 115145 119
  75.0263 31691.2 33
  79.0542 10319.7 11
  81.07 8706.5 9
  83.0855 3257.7 3
  91.0325 271226.8 281
  91.0542 10094.7 10
  93.0697 4960.9 5
  94.04 177598.5 184
  95.0855 8863.8 9
  99.0011 3734.2 4
  100.0215 36049.6 37
  105.0335 5009.2 5
  105.0701 3126.2 3
  107.0492 16179.5 17
  110.046 15734.7 16
  111.0666 196275.4 204
  116.0277 149630.2 155
  117.048 25176.6 26
  117.0699 9192.4 10
  119.0856 10503.2 11
  131.0855 5156.2 5
  136.0618 65231.8 68
  138.0774 5984.9 6
  141.0229 11004.5 11
  142.0434 124499.8 129
  157.0544 20152.4 21
  184.0652 962630 999
//