ACCESSION: MSBNK-HBM4EU-HB002926
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: 257.1305
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 11.58 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$FOCUSED_ION: PRECURSOR_M/Z 258.1383
MS$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$SPLASH: splash10-01b9-9000000000-822cf9f986c07bd58bdf
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  52.0305 12671.6 2
  53.0389 30715.5 4
  55.0546 402992.8 58
  58.9826 12837.8 2
  68.0244 6910644 999
  70.0401 16892.8 2
  71.0604 1654878.1 239
  73.0648 79556 12
  74.0059 2211834.5 320
  76.0088 13638.5 2
  80.0495 13689.1 2
  85.0509 468793.9 68
  91.0324 859297.1 124
  96.0556 987296.1 143
  99.0013 18327.4 3
  102.0373 12868.5 2
  110.0462 249938 36
  113.0823 41498.6 6
  116.0277 675282.6 98
  131.0391 13870.9 2
  138.0776 77464.9 11
  144.0592 60155.4 9
  158.0495 61696.4 9
  186.081 24660.7 4
  206.1178 15305.6 2
//