Certainty in Small Molecule Identification by Applying SmartFormula 3D on a UHR-TOF Mass Spectrometer
| Type: | Application |
Technical Note |
Gen. Pharma & Chemistry, Food & Environmental |
| Number: | Technology |
TN-23 |
UHR-TOF |
| Year | Products |
2008 |
maXis, SmartFormula 3D |
| Author | |
Catherine Stacey, Sebastian Goetz, Carsten Baessmann, Bruker Daltonics. |
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| Reference | |
BRuker Daltonics Technical Note TN-23 |
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Abstract |
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Break through the limitations of formula elucidation with new dimensions of accurate mass dataCharacterization of compounds is daily work in all laboratories working with products from synthetic chemistry, combinatorial libraries or targeted structural modifications in medicinal chemistry. Electrospray ionization time-of-flight (ESI-TOF) mass spectrometry has become an integral part of this process to determine accurate masses of the compounds. Finding the correct molecular formula of an unknown compound requires more information than mass accuracy alone. The number of possible molecular formulae increases exponentially with increasing m/z values, even when using small mass error tolerances of <2 ppm, defining the minimum carbon content, and using normal chemical rules for C/H ratios. [1] The presence of additional elements, beyond C,H,N,O, further adds to the formulae list.
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