Development of mass spectral library of trichothecenes based on positive chemical ionization mass spectra.

Abstract

The positive chemical ionization (PCI) mass spectra of the trichothecenes were acquired on a quadrupole mass spectrometer and assembled into a computer-searchable library. These were compared with spectra generated by electron impact ionization (EI) for ease and efficiency in identification. The trichothecenes were derivatized as trifluoroacetic acid esters, trimethylsilyl ethers, and heptafluorobutyric acid esters. The PCI spectra were found to be more useful than those generated by EI, although both types need careful evaluation in making an identification. Software programs called PBMULT and PEAKS were created. The former searches each scan generated, whereas the latter was designed to search only those scans found within selected peaks of the total ion current. The results of both search routines are spooled and stored in a retrievable file. The search can be conducted without attendance of the operator.