ACCESSION: MSBNK-HBM4EU-HB002924
RECORD_TITLE: Terbutryn-diOH (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_diOH_55eV.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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 12.19 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$SPLASH: splash10-014r-9300000000-89bb87549cdb0bd10aed
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0498 17946.3 189
  57.045 5032.2 53
  57.0702 14062.5 148
  67.0542 3601.4 38
  68.0244 36487.6 385
  68.0371 4584 48
  69.0084 94624 999
  69.0321 5358.1 57
  69.0448 49212.3 520
  70.0288 23809.6 251
  79.0542 5719.5 60
  82.0399 6461.4 68
  84.0556 3598.4 38
  84.9855 20344.8 215
  85.0508 9274 98
  86.0349 59737.9 631
  88.0393 3700.8 39
  89.0168 10401.8 110
  91.0542 3403.5 36
  94.0399 13298.1 140
  95.0239 12592.7 133
  95.0352 6634.2 70
  109.051 21564.3 228
  111.0301 27829 294
  112.0504 29428.8 311
  115.0543 4895.5 52
  136.0618 45010.5 475
  150.0367 2853.7 30
  152.0565 8178.3 86
  188.1147 2850.5 30
//