ACCESSION: MSBNK-HBM4EU-HB002829
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: 231.0878
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 10.23 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$FOCUSED_ION: PRECURSOR_M/Z 232.0956
MS$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$SPLASH: splash10-0fka-6900000000-d366793501233906e85f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0654 7644.1 35
  59.0493 15325.3 70
  61.9794 7190.1 33
  67.0543 4638.2 21
  68.0244 81800.2 375
  71.0604 59759.3 274
  79.0057 107910.9 494
  79.0542 3176.9 15
  81.0447 5301.5 24
  81.0698 6265.3 29
  83.0604 30182.2 138
  90.0106 10522.3 48
  91.0542 4723.7 22
  95.0492 3083.7 14
  96.0556 164228.4 752
  102.0105 3609.9 17
  104.001 163451 749
  108.0556 21296.9 98
  110.0462 17786.4 81
  119.0372 13274.9 61
  132.0323 128521.1 589
  136.087 33605.4 154
  138.0774 32369.6 148
  144.0324 7374.9 34
  146.0228 52620.4 241
  174.0541 218067 999
  178.1091 4916.4 23
  186.054 4103 19
  214.0852 35314.6 162
  232.096 6683.9 31
//