Malte Vahlenkamp

Combining an ultra fast LC system (e.g., Agilent 1200RRLC, Waters UPLC) with an accurate mass TOF mass spectrometer creates a powerful system for information-rich high-throughput analyses. However, for de novo formula generation and confirmation the residual mass accuracy tolerance of 3–5 ppm can still leave significant ambiguity in the proposed formula. Consequently, skilled manual inspection or further measurements deploying additional analytical techniques (NMR or MS–MS) are frequently required to arrive at a confident formula assignment.

Accurate mass measurements are a key element of chemical characterization. However, the accepted mass accuracy tolerance of 3–5 ppm can still leave significant ambiguity in the proposed chemical formula. Consequently a further input from other analytical techniques such as NMR or MS/MS, along with some judgment based on the synthetic history is often required to arrive at a confident formula assignment.