MACE - Mass Spectra for Chemical Ecology (Release 8)

Mass spectral libraries of EI-mass spectra are an essential tool for the structure elucidation of unknown natural products by GC/MS. Unfortunately, published spectra of many compounds are usually available only as figures, making it quite challenging to integrate them into local user libraries. Therefore, we publish here a library of high-quality downloadable mass spectra in text format that can be incorporated into local spectral databases. The spectra originate from publications referenced in the entries and are not commonly found in the commercial database NIST 17 at the time of publication. Compounds are included only if the spectra are from synthetic or isolated material or are otherwise unambiguously proven, including their derivatives. Entries are verified for validity before being integrated into the database. The compound list is continuously extended with spectra submitted by the community and digitized spectra from the literature. Submission of additional spectra by e-mail is encouraged. The data will be published in revisions, which will appear at irregular intervals. The focus of the spectra is on compounds useful in Chemical Ecology, including microbial volatiles and non-polar lipids. Still, the spectra may also be helpful in related fields such as food chemistry or metabolomics. The content is a focused add-on library of high-quality mass spectral data for use in GC/MS. Additionally, full functional libraries for Shimadzu and MSSearch are also included, together with compound structures in the latter.