ACCESSION: MSBNK-HBM4EU-HB002913
RECORD_TITLE: Terbuthylazine-OH (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: Terbuthylazine_OH_30eV.txt

CH$NAME: Terbuthylazine-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₁₆ClN₅O
CH$EXACT_MASS: 245.1042
CH$SMILES: C(*)C(*)NC1=NC(=NC(=N1)Cl)NC(C)(C)C(*) *=[OH (n=1) & H (n=2)]
CH$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 13.42 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$FOCUSED_ION: PRECURSOR_M/Z 246.112
MS$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$SPLASH: splash10-006t-3900000000-9ffd4c1794da6d394d7d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0546 2835.4 9
  57.0701 29957.4 97
  61.9796 2932.8 9
  67.0543 4626 15
  68.0244 38809.4 126
  69.0448 15042.7 49
  69.0699 2909.9 9
  79.0058 113824.2 368
  81.0699 10442.7 34
  93.07 3212.4 10
  94.04 28933.1 94
  95.0857 4323.6 14
  104.001 70410.5 228
  105.0215 41824.1 135
  105.0698 4288.5 14
  110.0461 29198.5 95
  128.0567 6235 20
  130.0168 18150.1 59
  136.0617 4978.6 16
  145.0276 3622.6 12
  146.0228 308665 999
  169.0025 3630.7 12
  172.0384 223679.6 724
  173.0431 6595.1 21
  174.0543 5361.8 17
//