ACCESSION: MSBNK-HBM4EU-HB002825
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: 213.0772
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 12.14 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$FOCUSED_ION: PRECURSOR_M/Z 214.085
MS$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$SPLASH: splash10-1093-9800000000-615028d3a3c10a0ed9e1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0545 6025.2 23
  61.9794 24776.7 95
  67.0292 7892.5 30
  67.0543 15867.9 61
  68.0244 56649.2 217
  69.0448 186839.1 717
  69.0699 3148.5 12
  79.0057 192083.1 737
  79.0542 3673.6 14
  81.0699 12023.4 46
  85.076 3136.1 12
  87.9948 8184.3 31
  90.0339 3470.7 13
  94.04 243179.8 933
  95.0492 4252.6 16
  95.0855 9367.8 36
  104.001 260339 999
  105.0214 178396.5 685
  109.1012 2884.6 11
  111.0665 5787 22
  113.0959 3569.1 14
  128.996 4494.6 17
  130.0167 124442 478
  136.0618 19362.4 74
  145.0276 9953.6 38
  172.0384 170713.4 655
  214.0861 4802 18
//