Organic pesticide database with 716 molecules analyzed with chemical ionization mass spectrometry. Reagent ions: bromide, protonated acetone, hydronium ion, dioxide.
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Date
2024-06-17, 2024-06-17
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Description
The dataset joins the measurements output of two standard mixtures from GALAB Laboratories, containing 404 and 312 pesticides. The measurements were conducted at Karsa Oy with a thermal desorption multi-scheme chemical ionization inlet operating at atmospheric pressure, coupled to a linear trap quadrupole orbitrap mass spectrometer.
The dataset contains:
name of the compound
CAS identifier
SMILES
signal of the compound with a sample analyzed at a specific concentration and with a specific ionization method.
Reagent ions:
bromide
protonated acetone
hydronium ion
dioxide
Sample concentrations:
10 pg/µl
20 pg/µl
100 pg/µl
1 ng/µl
2,5 ng/µl
The dataset has been analysed in the publications:
Bortolussi, F., Sandström, H., Partovi, F., Mikkilä, J., Rinke, P., and Rissanen, M.: Technical note: Towards atmospheric compound identification in chemical ionization mass spectrometry with pesticide standards and machine learning, Atmos. Chem. Phys., 25, 685–704, https://doi.org/10.5194/acp-25-685-2025, 2025.