ACCESSION: MSBNK-HBM4EU-HB002828
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 12.36 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$SPLASH: splash10-0092-4900000000-244deffca7089731a48f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0545 4459.6 15
  57.0701 10845.5 36
  61.9794 6902.2 23
  68.0244 86901.3 287
  69.0448 37303.4 123
  69.07 4223.9 14
  71.0605 3907.9 13
  79.0057 170518.5 563
  81.0698 7571.3 25
  87.9946 2776.2 9
  91.0542 4459.2 15
  93.0698 3043.6 10
  94.04 63305.1 209
  95.0855 5618.8 19
  96.0556 6456.2 21
  104.001 145724.1 481
  105.0214 73197.9 242
  105.0698 5458.4 18
  110.0461 45044.4 149
  110.0714 3356.5 11
  111.0666 3740.3 12
  128.0566 5168.9 17
  130.0167 38141.1 126
  136.0617 9913.2 33
  138.0772 3186.4 11
  145.0275 8389.7 28
  146.0228 302736 999
  172.0384 187804.7 620
  173.0429 15108.3 50
  188.0697 9160.2 30
  214.085 20206.7 67
//