Utilization of natural isotopic abundance ratios in tandem mass spectrometry

Singleton, K.E.; Cooks, R. Graham; Wood, Karl V.

doi:10.1021/ac00255a039

Cited by 34 publications

(28 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Again, comparing theoretical and experimental isotope patterns shed light on the correct product ion formula. Ramaley and Herrera [151] modified the algorithm from [149] to apply it to arbitrary precursor ions; results are comparable to [150]. …”

Section: Molecular Formula Identificationmentioning

confidence: 98%

“…Selecting a non-monoisotopic peak can reveal valuable information about the molecular formulas of the product ions. Singleton et al [149] developed an approach to predict the expected isotope pattern for tandem mass spectra for precursor ions that contain only one element with one heavy isotope. Rockwood et al [150] generalized this and developed an algorithm that can be applied to arbitrary precursor ions.…”

Section: Molecular Formula Identificationmentioning

confidence: 99%

See 1 more Smart Citation

Computational mass spectrometry for small molecules

2013

View full text Add to dashboard Cite

The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of searching mass spectral reference libraries. Determining the molecular formula of the compound can serve as a basis for subsequent structural elucidation; consequently, we cover different methods for molecular formula identification, focussing on isotope pattern analysis. We then discuss automated methods to deal with mass spectra of compounds that are not present in spectral libraries, and provide an insight into de novo analysis of fragmentation spectra using fragmentation trees. In addition, this review shortly covers the reconstruction of metabolic networks using MS data. Finally, we list available software for different steps of the analysis pipeline.

show abstract

Section: Molecular Formula Identificationmentioning

confidence: 98%

Section: Molecular Formula Identificationmentioning

confidence: 99%

Computational mass spectrometry for small molecules

2013

View full text Add to dashboard Cite

show abstract

“…shows the characteristic isotopic distribution expected for a compound containing four bromine atoms around the base peak at m/z 542.8. The observed peaks at m/z 538.8, 540.8, 542.8, 544.8, and 546.8 at a 1:3:5:3:1 peak abundance ratio, respectively, all represent ions corresponding to deprotonated TBBP‐A due to the naturally occurring stable isotopes of bromine ( 79 Br, 50.69%; 81 Br, 49.31%) …”

Section: Resultsmentioning

confidence: 99%

Direct detection of brominated flame retardants from plastic e‐waste using liquid extraction surface analysis mass spectrometry

Paine

Rae

Blanksby

2014

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

show abstract

“…This approach is particularly useful to assign the exact molecular composition when two isobaric structures are proposed for the same product ion and to estimate the number of heteroatoms of elements, as sulfur or halogens in each fragment ion . Quite dated studies have demonstrated advantages of MS/MS on isotopologue on structure determination of halogenated compounds . Very recently, Cataldi and co‐workers have used the tandem MS/MS spectrometry performed on the single isotope peak of precursor ion for structural elucidation of naturally occurring glucosinolates (GLSs) in crude plants extracts and methyl thioadenosine (MTA), a metabolite involved in polyamine biosynthesis in Gram‐negative bacteria .…”

Section: Introductionmentioning

confidence: 99%

Molecular formula analysis of fragment ions by isotope‐selective collision‐induced dissociation tandem mass spectrometry of pharmacologically active compounds

et al. 2014

View full text Add to dashboard Cite

The purpose of this work is to explore the mass fragment characterization of commonly used drugs through a novel approach, which involves isotope-selective tandem mass spectrometry (MS/MS). Collision-induced dissociation (CID) was performed with a low-resolution linear ion trap mass spectrometer in positive electrospray ionization. Three pharmacologically active ingredients, i.e. omeprazole, meloxicam and brinzolamide, selected as model compounds in their own formulation, were investigated as a sodiated adduct [C17 H19 N3 O3 S + Na](+) (omeprazole) and as protonated adducts, [C14 H13 N3 O4 S2 + H](+) and [C12 H21 N3 O5 S3 + H](+) , meloxicam and brinzolamide, respectively. Selecting a narrow window of ±0.5 m/z units, precursor ion fragmentation by CID-MS/MS of isotopologues A + 0, A + 1 and A + 2 was found very useful to confirm the chemical formula of product ions, thus aiding the establishment of characteristic fragmentation pathways of all three examined compounds. The correctness of putative molecular formula of product ions was easily demonstrated by exploiting the isotope peak abundance ratios (i.e. IF+0 /IF+1 and IF+0 /IF+2 ) as simple constraints in low-resolution MS instrumentations.

show abstract

Utilization of natural isotopic abundance ratios in tandem mass spectrometry

Cited by 34 publications

References 17 publications

Computational mass spectrometry for small molecules

Computational mass spectrometry for small molecules

Direct detection of brominated flame retardants from plastic e‐waste using liquid extraction surface analysis mass spectrometry

Molecular formula analysis of fragment ions by isotope‐selective collision‐induced dissociation tandem mass spectrometry of pharmacologically active compounds

Contact Info

Product

Resources

About