ACCESSION: MSBNK-HBM4EU-HB002922
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 12.73 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$SPLASH: splash10-052r-4920000000-3ec2d80e32904c216874
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0701 13333.6 36
  67.0542 3194 9
  68.0244 42915.3 116
  69.0084 15539.8 42
  71.0604 54416.9 147
  81.07 4056.1 11
  85.0396 8250.3 22
  85.0509 5021.9 14
  86.0349 163483.7 443
  95.0854 4069.2 11
  96.0556 127314.4 345
  97.0396 24977.1 68
  110.0349 7932.7 22
  110.0461 43503.9 118
  113.0822 6248.4 17
  114.0662 83570.5 227
  119.0731 4062.9 11
  127.0489 6241.9 17
  128.0566 6254.5 17
  138.0774 368571 999
  139.0616 4586.5 12
  139.0853 5225.8 14
  154.0725 3617 10
  156.088 325073.4 881
  158.0497 20368.6 55
  200.0601 50751.5 138
  218.0706 177357.8 481
//