ACCESSION: MSBNK-HBM4EU-HB002916
RECORD_TITLE: Terbutryn-OH-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, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Terbutryn_OH-desaturated_30eV.txt

CH$NAME: Terbutryn-OH-desaturated
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₇N₅OS
CH$EXACT_MASS: 255.1144
CH$SMILES: C(*)=C(*)NC1=NC(=NC(=N1)SC(*))NC(C)(C)C(*) *=[OH (n=1)& H (n=3)]
CH$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 13.67 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$FOCUSED_ION: PRECURSOR_M/Z 256.1222
MS$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$SPLASH: splash10-0a4i-0900000000-3f86c2be60750674b46d
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0545 706.6 2
  57.0702 4111.3 12
  58.041 422.4 1
  59.0494 497.6 1
  67.0543 995.8 3
  68.0244 2832.8 8
  69.0698 712.5 2
  74.0059 1012.2 3
  81.0698 1293.7 4
  85.0509 9990.8 29
  85.0645 547.3 2
  86.0348 1304.5 4
  89.0596 916.6 3
  91.0324 1163.3 3
  91.0543 617.5 2
  91.0629 411.4 1
  93.0698 776.8 2
  95.0495 382.6 1
  95.0855 1459.2 4
  107.0855 482.7 1
  109.1012 949.8 3
  110.0461 4677.6 14
  111.0805 389.4 1
  116.0277 4228.5 12
  117.0114 532.2 2
  119.0854 897.9 3
  128.0569 714.8 2
  133.1014 404.6 1
  143.0258 887.2 3
  158.0495 345939 999
  159.0334 3144.8 9
  200.0601 12452.1 36
//