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A mass spectrum is a histogram plot of intensity vs. mass-to-charge ratio (m/z) in a chemical sample, [1] usually acquired using an instrument called a mass spectrometer. Not all mass spectra of a given substance are the same; for example, some mass spectrometers break the analyte molecules into fragments ; others observe the intact molecular ...
In mass spectrometry, fragmentation is the dissociation of energetically unstable molecular ions formed from passing the molecules mass spectrum.These reactions are well documented over the decades and fragmentation patterns are useful to determine the molar weight and structural information of unknown molecules.
The mass spectrum of methylbromide has two prominent peaks of equal intensity at m/z 94 (M) and 96 (M+2) and then two more at 79 and 81 belonging to the bromine fragment. Even when compounds only contain elements with less intense isotope peaks ( carbon or oxygen ), the distribution of these peaks can be used to assign the spectrum to the ...
When presenting data, it is common to use the (officially) dimensionless m/z, where z is the number of elementary charges (e) on the ion (z=Q/e). This quantity, although it is informally called the mass-to-charge ratio, more accurately speaking represents the ratio of the mass number and the charge number, z .
Table 1. Mass of amino acid fragment ions [4] [13] For interpretation, [14] first, look for single amino acid immonium ions (H 2 N + =CHR 2). Corresponding immonium ions for amino acids are listed in Table 1. Ignore a few peaks at the high-mass end of the spectrum. They are ions that undergo neutral molecules losses (H 2 O, NH 3, CO 2, HCOOH ...
One way of dealing with this problem is the molecular fragmentation approach which provides a hierarchy of approximations to the molecular electronic energy. In this approach, large molecules are divided in a systematic way to small fragments, for which high-level ab-initio calculation can be performed with acceptable computational time.
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ECD produces significantly different types of fragment ions (although primarily c- and z-type, b-ions have been identified in ECD [9]) than other MS/MS fragmentation methods such as electron-detachment dissociation (EDD) (primarily a and x types), [10] [11] [12] collision-induced dissociation (CID) (primarily b [13] and y type) and infrared ...