Software for writing molecular structure in LC-MS/MS.

[aryaldip]

Dear friends
I nead software for writing molecular structure of compounds especially for fragmentation pattern in MS/MS. It could be more helpful if the software can guide me the possible fragmentation patterns.
If somebody have information about this type of software please infrom me. Any information will be appreciated.
Regards
Dip

[tom jupille]

A couple of years ago, we looked at an evaluation version of "Mass Spec Calculator":
http://www.chemsw.com/16004.htm

[Margaret Antler]

ACD/Labs offers two software products which may be of interest:

ACD/MS Fragmenter allows you to draw a chemical structure, and predict expected fragments for different ionization methods (EI, APCI, ESI and others). You can view the fragment structures and fragmentation pathways. Further details are available here:
http://www.acdlabs.com/products/spec_la ... ragmenter/

ACD/MS Manager allows you to attach a structure to a mass spectrum, and automatically assigns the peaks present in the spectrum to specific mass fragments. The software supports all vendors (e.g. AB Sciex, Agilent, Thermo, Waters and others), and all types of MS data (MS, MS/MS, LC/MS, LC/MS/MS etc.) A short summary of the most popular features is available here:
http://www.acdlabs.com/products/spec_la ... ities.html

A demo movie illustrating the automatic 'Assignment Mode' in ACD/MS Manager can be viewed here:
http://www.acdlabs.com/download/movies/ ... #MS_Module

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Margaret Antler
Advanced Chemistry Development (ACD/Labs)
margaret.antler@acdlabs.com