ACCESSION: MSBNK-HBM4EU-HB002824
RECORD_TITLE: Atrazine-desaturated (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: Atrazine_desaturated_30eV.txt

CH$NAME: Atrazine-desaturated
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₁₂ClN₅
CH$EXACT_MASS: 213.0771
CH$SMILES: *NC1=NC(=NC(=N1)Cl)N* |$R1;;;;;;;;;;R2;;$| R1 = [C3H5 | C3H7 ] R2 = [C2H3|C2H5]
CH$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 13.11 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$FOCUSED_ION: PRECURSOR_M/Z 214.0849
MS$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$SPLASH: splash10-0g0x-9600000000-ec178306f30967ed6497
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0545 19797.4 53
  58.0654 10052.8 27
  61.9794 35502.4 94
  67.0291 18037.9 48
  67.0543 53204.9 142
  68.0244 78563 209
  69.0448 221604.2 589
  69.07 16645.1 44
  77.0385 3635.8 10
  79.0057 295051.6 785
  79.0542 15071.4 40
  81.0698 33064.5 88
  83.0854 4876 13
  87.9949 9326.3 25
  90.0339 3405.8 9
  91.0543 9665.3 26
  93.0699 10083.9 27
  94.04 375592 999
  95.0491 10135.4 27
  95.0855 57294.7 152
  96.0444 3279.5 9
  103.0058 5285.1 14
  104.001 254142.8 676
  105.0214 164974.3 439
  105.0699 6241.7 17
  107.0856 3347.4 9
  109.1013 4049.7 11
  111.0664 7687.6 20
  128.9961 2748.5 7
  130.0167 239138.3 636
  136.0617 29252.9 78
  137.0595 3837.2 10
  145.0276 18901.1 50
  172.0384 233040.9 620
//