ACCESSION: MSBNK-HBM4EU-HB002928
RECORD_TITLE: Terbutryn-OH (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, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Terbutryn_OH_55eV.txt

CH$NAME: Terbutryn-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₉N₅OS
CH$EXACT_MASS: 257.1308
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 13.33 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$FOCUSED_ION: PRECURSOR_M/Z 258.1386
MS$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$SPLASH: splash10-014i-9000000000-57c8c385c7704379ce74
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0389 4199.7 48
  55.0294 6493.5 74
  55.0545 4830.2 55
  57.0701 12339.1 140
  58.0654 8052.7 92
  59.048 5029.8 57
  67.0543 10596.2 120
  68.0244 87888 999
  69.0084 59329.1 674
  69.0322 4083.6 46
  70.04 6696.4 76
  71.0477 4470.8 51
  71.0604 13092.7 149
  71.9903 13223.8 150
  79.0543 7235.3 82
  84.9855 46203.9 525
  85.0508 3354.9 38
  86.0349 20974.2 238
  89.0166 3230.4 37
  91.0543 8003.2 91
  96.0555 8379.3 95
  97.0397 10331.8 117
  97.051 3448.6 39
  111.0666 8351 95
  112.0619 9763.4 111
  115.0544 4406 50
  124.0619 4863.1 55
  127.0073 5742.3 65
  139.0855 4722.3 54
//