Chromatography Forum

Hi,

Does anyone know of a commercially available library of mass spectra that can be used to match spectra aquired with Applied Biosystems' Analyst software (& 4000 Q-Trap)?

In our lab, we have a Wiley library for Chemstation and can use this to match GC-MS (EI) data - but nothing like it for evaluating MS, MS-MS, or LC-MS data in Analyst.

Specifically, I'd be interested in libraries containing common pharmaceutical excipient, steroid and other small molecule spectra.

Thanks for any information!

Maybe NIST05 library??

I dont use it, but there is a MS/MS tool on the Nist 05, you can also use the MassTransit software to convert your MS files in order to use it on your Chemstation

Regards

Davide

Been a while, but I did some MS/MS library searching on the 4000 Qtrap.

The newest NIST library has some MS/MS spectra. Also we have several thousand of our own MS/MS entries in NIST format with structures.

I don't use the 4000 Qtrap very often, so my memory slips a little. However, there is some way to say the current spectrum displayed as some type of text file. I think I then used the NIST import function to import into the Spec list in NIST library. Then searched our MS/MS and NIST MS/MS databases with the NIST software.

Also find the NIST library useful for finding how compounds fragment using our MS/MS and NIST MS/MS library and the ability to do a library search.

Also used TSCA listing in NIST format with the accurate mass data from our TOF to identify chemicals in competitive products.

Some info on our use at

http://users.chartertn.net/slittle/ in the NIST section of the web page.

I think I have an NIST demo around here someplace. I'll have to play with that some more.

Thanks, all!