Dear researchers,
i am working on fruit cuticle wax and i did GC-MS and have raw data of different chemical compounds from which some compounds have very long name, which i have not find from any source,
i need help about,
from where can and how can i classify the compounds on different basics such as fatty acids, ketones, alkanes, etc
For example:
A) Yohimban-17-one (C19H22N2O)
B) 3-(Phenoxy)propylamine, N-t-butyl-2-fluoro-β,3,4-trihydroxy- (C13H20FNO4)
(C) 7-Methyl-Z-tetradecen-1-ol acetate (C17H32O2)
above are some examples
Check my paper publ. in Chemosphere. There is such approach for bitumen fumes.
Regards
G
@ Grzegorz Boczkaj Dear sir can you please mentioned which articles?
Dear Hafiz, your problem is the chemical nomenclature of library-identified compounds, not the analysis method. I think you need help from an organic chemist who always use IUPAC nomenclature for organic compounds. For example, Yohimban-17-one is a ketone, 7-Methyl-Z-tetradecen-1-ol acetate is an ester, etc...
You can just try typing the names into a search engine and seeing what comes up. Often this will give a site such as NIST or PubChem where you can find the correct IUPAC name for a compound along with its structure. From the structure you should be able to work out which family of compounds your particular compounds are from; the best sites will tell you that this is an ester, acid etc.. For example 7-methyl-Z-tetradecenol-1-ol acetate is an acetate ester with a branched chain formed from an alcohol. On some of these sites you can also type in a formula and get suggestions as to which compounds they might be. Yohimban-17-one is a ketone but has a nitrogen atom in so may be any one of a number of compounds related to cinchonine. This information came from searching with the formula and then consulting the Wikipedia article (use with caution but good for pointing you in the correct direction). All this information is freely available with a little digging.
You should also look at a basic organic chemistry book which will give you the basic structures of various families of compounds (organic acids, alcohols, ketones, esters etc.) so you can look for these. It is time consuming at the beginning but quite quickly you build up a knowledge of what different compounds look like.
Also NB you should always check the identification of any peaks which the MS library identifies with less than about 85% accuracy. It just makes suggestions but many are not good matches. For example the NIST library is very bad at identifying alcohols, particularly longer chain ones, and alkanes (usually get the alkane bit but not the actual chain length due to the lack or small size of the molecular ion). After a while you should begin to recognise the overall shape of mass spectra of different groups of compounds, which often have similar fragmentation patterns.
@ Claudia Fattuoni Dear Thanks a lot for your nice information, i will try to contact with a achemist
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