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Sebastian Götz, Thomas Zey, Malte Vahlenkamp and Carsten Baessmann, Bruker Daltonik GmbH, Bremen, Germany. |
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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.
Novel technologies embodied in the micrOTOF mass
spectrometer (Bruker Daltonics) allows precise measurement of
both accurate mass and true isotopic pattern (TIP) over a wide
dynamic range, allowing for the automated evaluation of analyses
implemented in an open access system. This instrumentation
enables chemists with limited LC–MS skills to rapidly confirm and
identify pharmaceutical compounds with “sub-ppm” confidence in
a fully automated workflow. |
