Advanced Component Identification in Complex Mixtures
Essential oils are mixtures consisting of monoterpene and sesquiterpene hydrocarbons, their oxygenated derivatives, and aliphatic oxygenated compounds. The difficulties that arise in the GC-MS peak identification of these complex samples is due to the fact that many terpenes have identical mass spectra. This is a consequence of similarities both in the initial molecule, or in the fragmentations and rearrangements arising from ionization. Hence, MS identification of these compounds should always be accompanied by retention time information that may support the MS library search results.
This innovative MS library for natural and synthetic products (essential oils, perfumes, etc.) makes the identification of unknown compounds in complex mixtures easier, faster and more reliable. The use of chromatographic information, such as Linear Retention Index (LRI) data, can be used to filter MS results, enabling the more reliable peak assignment of components in complex mixtures.
Mass spectra, relative to standard and well-known simple matrix components, were obtained and recorded through GC-MS separation/identification. Furthermore, traditional information relative to each component (CAS number, common name, CAS name, molecular weight, compound formula, chemical class) plus linear retention index values are available.
Flavors and Fragrances of Natural and Synthetic Compounds, 3rd edition contains >3000 mass spectra, LRI retention data, calculated Kovats RI, and searchable chemical structures of compounds of interest for the flavors and fragrances industry. Prepared by the Prof. Luigi Mondello under rigorous measurement conditions, the mass spectral library contains compounds central to flavor and fragrance research.
Compound coverage is increase by 15% over FFNSC2. With the addition of more columns, retention index data has been tripled. Experimental RI data has been indexed in NIST, making this available for all NIST-based data systems, including Agilent, Bruker, Leco, JEOL, PerkinElmer, Thermo and Waters. Retention index functionality has been improved for Agilent Chemstation and MassHunter.
Chemical Structures: 3,462
RI1 = measured on SLB-5MS (Hydro):3,462
RI2 = measured on SLB-5MS (FAMEs): 2,516
RI3 = measured on Supelcowax-10 (FAMEs): 1,466 (same records as RI4)
RI4 = measured on Supelcowax-10 (FAEEs): 1,466 (same records as RI3)
RI5 = measured on Equity-1 (Hydro): 646
NIST Format Indexing:RI1 SLB-5MS (Hydro) indexed as non-polar; RI3 Supelcowx-10 (FAMEs) indexed as polar
NIST Format Tagged Comment Fields: 1) Wiley ID, 2) Contributor, 3) RI1, 4)RI2, 5) RI3, 6) RI4, 7) RI5, 8) Columninfo
Agilent Format RI1 SLB-5MS (Hydro) was used to populate the RI field (can be used to search Chemstation Parametric retrieval using MSD Chemstation version F.x.x or above).
All other RI values (RI2-RI5) are entered into the Misc info (Comment) field.
What's on the disc:
1. FFNSC 3 in NIST MS Search (Agilent, Bruker, Leco, JEOL, PerkinElmer, Waters), and Agilent .L (Chemstation, MassHunter)
2. 30-Day trial version of Cromatoplus software