In response to the multiple requests on how MRM generation works (without standards) from the MS/MS data, here it is step by step.
Analytical Chemistry (open access article)
doi.org/10.1021/acs....

MRM generation using adaptive modeling of tandem MS data. A simple concept that allows for MRM analysis without the need for standards.
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...

A new concept in MRM generation — adaptive modeling of tandem MS data using spline fitting of absolute intensities.

Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....

Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience