Advances in structure elucidation of small molecules using mass spectrometry

The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules

Epithelial-Myoepithelial Carcinoma of the Salivary Glands

Epithelial-myoepithelial carcinoma (EMC) is a rare neoplasm of the salivary glands. In this study, we aim to examine the demographic, clinicopathologic, and survival features of EMC using a population-based approach. Retrospective cohort study. The Surveillance, Epidemiology, and End Result (SEER) database (1973-2010) was queried for EMC of the major salivary glands. Data were analyzed with respect to various demographic and clinicopathologic factors. Survival was analyzed using the Kaplan-Meier and Cox proportional hazards models. In total, 246 cases were available for frequency analysis and 207 for survival analysis. Mean ± SD age at diagnosis was 63.8 ± 15.4 years. EMC affected females more frequently (57.3%). Distant metastases were present at diagnosis in only 4.5% of cases. Overall disease-specific survival (DSS) at 60, 120, and 180 months was 91.3%, 90.2%, and 80.7%, respectively. Patients with low-grade histology had significantly better survival at 180 months relative to those with high-grade tumors (90.6% vs 0.0%, P = .0246). When stratified by tumor size, patients with lesions >4 cm had the worst survival at 180 months (58.8%, P = .0003). All but 9 of the 207 cases available for survival analysis underwent surgery. A total of 85 patients (41.1%) received radiotherapy in addition to surgery. No survival benefit was noted for patients who received radiotherapy compared with those who did not (P = .4832). This report represents the largest series of EMC to date. Despite being regarded as a low-grade, indolent tumor, a significant fraction of our cohort underwent radiotherapy in addition to surgery, with no apparent added survival benefit