ACCESSION: MSBNK-HBM4EU-HB002923
RECORD_TITLE: Terbutryn-diOH (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_diOH_30eV.txt

CH$NAME: Terbutryn-diOH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₉N₅O₂S
CH$EXACT_MASS: 273.125
CH$SMILES: C(*)C(*)NC1=NC(=NC(=N1)SC(*))NC(C)(C(*))C(*) *=[OH (n=1)& H (n=4)]
CH$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 10.46 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$FOCUSED_ION: PRECURSOR_M/Z 274.1328
MS$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$SPLASH: splash10-0a5i-3900000000-ab20de584b9d58ae0e1d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0546 5531.6 54
  58.0654 7494.7 73
  68.0244 8126.2 79
  69.0084 5733 56
  69.0699 3951 38
  71.0604 13885.5 135
  71.9902 3401.7 33
  73.0648 13527.3 131
  81.0698 5306.5 51
  83.0603 9461.9 92
  85.0284 9821.8 95
  86.0349 45628.7 442
  88.0756 3578 35
  96.0556 16597.8 161
  97.0396 9541.1 92
  111.0665 3268.8 32
  112.0617 3052.2 30
  113.0166 9065.9 88
  114.0121 26298.3 255
  114.0662 36272.1 352
  115.0865 13008.5 126
  117.0481 9263.2 90
  123.0805 4410.6 43
  127.0069 3033.4 29
  138.0774 35332.2 342
  139.0853 4150.3 40
  140.0818 3079.8 30
  140.0932 18033.9 175
  141.023 17482.2 169
  142.0435 17141.3 166
  154.0724 3500.7 34
  155.0384 28501.9 276
  156.0881 103058 999
  157.0179 11069.3 107
  184.0651 74967.5 727
  185.0493 10061.5 98
  187.0521 24609.7 239
  202.076 6692.6 65
  228.0911 10175.1 99
//