ACCESSION: MSBNK-HBM4EU-HB002827
RECORD_TITLE: Atrazine-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: Atrazine_OH_30eV.txt

CH$NAME: Atrazine-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₁₄ClN₅O
CH$EXACT_MASS: 231.0877
CH$SMILES: C(*)C(*)NC1=NC(=NC(=N1)Cl)NC(C*)C* * = [OH (n=1) & H (n=3)]
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 10.56 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$FOCUSED_ION: PRECURSOR_M/Z 232.0955
MS$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$SPLASH: splash10-00di-3900000000-513ed21a6df83e2bdd98
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  61.9794 7251.3 16
  67.0543 4442 10
  68.0244 64655.2 144
  69.0448 77294.5 172
  71.0604 3625.3 8
  79.0057 112270.2 250
  81.0699 6731.5 15
  87.0553 8836.6 20
  94.04 73842 164
  95.0854 6435.5 14
  96.0556 8066 18
  104.001 190481.6 424
  105.0214 89798.7 200
  110.0462 7115.8 16
  111.0664 9889.1 22
  112.0505 66188.1 147
  130.0166 63260.1 141
  136.0617 52076 116
  145.0278 6312.7 14
  146.0227 23215.2 52
  148.0271 27887 62
  172.0384 449016 999
  173.0428 9903.4 22
  174.0545 6303.6 14
  190.049 78410.3 174
  214.0855 11863.1 26
  232.0958 9041.7 20
//