ACCESSION: MSBNK-HBM4EU-HB002921
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: 273.1249
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 12.11 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$FOCUSED_ION: PRECURSOR_M/Z 274.1327
MS$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$SPLASH: splash10-0ik9-2900000000-b0813072b5cfe53e6456
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0498 14087.9 100
  57.0702 3767.9 27
  67.0543 4974.6 35
  69.0085 4749.4 34
  69.0448 8505.5 60
  70.0288 5010.9 35
  77.9775 2673 19
  83.0855 3535.5 25
  85.0509 8024.6 57
  86.035 26451 187
  89.0168 12556.7 89
  90.0372 3420.2 24
  95.0238 3901.2 28
  95.0856 4307.9 30
  98.0714 6071.5 43
  111.0302 11169.6 79
  112.0506 141259 999
  114.0124 6503.2 46
  115.0324 4645.7 33
  128.0568 14406.4 102
  132.0226 5435.3 38
  136.062 4739.3 34
  140.0274 4190.8 30
  141.0229 8653.5 61
  152.0565 3414.1 24
  154.0724 107374.8 759
  156.034 4681.2 33
  157.0181 32130.6 227
  158.0496 5361.9 38
  168.0101 5726.9 41
  172.0457 5907 42
  182.0494 7345.9 52
  183.0334 11419.8 81
  185.0366 7430.6 53
  200.0599 8547.3 60
  225.0427 2835.8 20
//