Organic pesticide database with 716 molecules analyzed with chemical ionization mass spectrometry. Reagent ions: bromide, protonated acetone, hydronium ion, dioxide.

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.