Abstract
Novel software has been developed to aid the interpretation of tandem mass spectrometry (MS/MS) data from synthetic polymers. The software is particularly focused toward aiding the end-group determination of these materials by significantly speeding up the interpretation process. This allows information on the initiator and/or chain transfer agents, used to generate the polymer, and the mechanism of termination to be inferred from the data much more rapidly. The software allows the validity of hypothesized structures to be rapidly tested by automatically annotating the data file using previously proposed fragmentation rules for synthetic polymers. Low-energy collision-induced dissociation (CID) data from methacrylate, styrene, and polyether oligomers are used as example data for the software. Exact-mass CID information was used to aid the understanding of the dissociation mechanism of the polymers. The software can use exact-mass data to provide more confidence in the results. The MS/MS results indicate that the fragmentation pathways are those previously proposed for these polymers.
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Eng, J. K.; McCormack, A. L.; Yates, J. R. An Approach to Correlate Tandem Mass Spectra Data of Peptides with Amino Acid Sequences in a Protein Database. J. Am. Soc. Mass Spectrom. 1994, 5, 976–989.
Perkins, D. N.; Pappin, D. J.; Creasy, D. M.; Cottrell, J. S. Probability-Based Protein Identification by Searching Sequence Databases Using Mass Spectrometry Data. Electrophoresis 1999, 20, 3551–3567.
Zhang, N.; Aebersold, R.; Schwikowski, B. ProbID: A Probabilistic Algorithm to Identify Peptides through Sequence Database Searching Using Tandem Mass Spectral Data. Proteomics 2002, 2, 1406–1412.
Craig, R.; Beavis, R. C. A Method for Reducing the Time Required to Match Protein Sequences with Tandem Mass Spectra. Rapid Commun. Mass Spectrom. 2003, 17, 2310–2316.
Ma, B.; Zhang, K.; Hendrie, C.; Liang, C.; Li, M.; Doherty-Kirby, A.; Lajoie, G. PEAKS: Powerful Software for Peptide De Novo Sequencing by Tandem Mass Spectrometry. Rapid Commun. Mass Spectrom. 2003, 17, 2337–2342.
Geer, L. Y.; Markey, S. P.; Kowalak, J. A.; Wagner, L.; Xu, M.; Maynard, D. M.; Yang, X.; Shi, W.; Bryant, S. H. Open Mass Spectrometry Search Algorithm. J. Proteome Res. 2004, 3, 958–964.
Jackson, A. T.; Yates, H. T.; Scrivens, J. H.; Critchley, G.; Brown, J.; Green, M. R.; Bateman, R. H. The Application of Matrix-Assisted Laser Desorption/Ionization Combined with Collision-Induced Dissociation to the Analysis of Synthetic Polymers. Rapid Commun. Mass Spectrom. 1996, 10, 1668–1674.
Jackson, A. T.; Yates, H. T.; Scrivens, J. H.; Green, M. R.; Bateman, R. H. Utilizing Matrix-Assisted Laser Desorption/Ionization-Collision Induced Dissociation for the Generation of Structural Information from Poly(alkyl Methacrylate)s. J. Am. Soc. Mass Spectrom. 1997, 8, 1206–1213.
Scrivens, J. H.; Jackson, A. T.; Yates, H. T.; Green, M. R.; Critchley, G.; Brown, J.; Bateman, R. H.; Bowers, M. T.; Gidden, J. The Effect of the Variation of Cation in the Matrix-Assisted Laser Desorption/Ionisation Collision Induced Dissociation (MALDI-CID) Spectra of Oligomeric Systems. Int. J. Mass Spectrom. 1997, 165, 363–375.
Jackson, A. T.; Yates, H. T.; Scrivens, J. H.; Green, M. R.; Bateman, R. H. Matrix-Assisted Laser Desorption/Ionization-Collision Induced Dissociation of Poly(styrene). J. Am. Soc. Mass Spectrom. 1998, 9, 269–274.
Borman, C. D.; Jackson, A. T.; Bunn, A.; Cutter, A. L.; Irvine, D. J. Evidence for the Low Thermal Stability of Poly(methyl methacrylate) Polymer Produced by Atom Transfer Radical Polymerisation. Polymer 2000, 41, 6015–6020.
Jackson, A. T.; Bunn, A.; Hutchings, L. R.; Kiff, F. T.; Richards, R. W.; Williams, J.; Green, M. R.; Bateman, R. H. The Generation of End Group Information from Poly(styrene)s by Means of Matrix-Assisted Laser Desorption/Ionisation-Collision Induced Dissociation. Polymer 2000, 41, 7437–7450.
Jackson, A. T.; Scrivens, J. H.; Simonsick, W. J.; Green, M. R.; Bateman,R. H. Generation of Structural Information from Polymers and Copolymers Using Tandem Mass Spectrometry. Abstr. Pap. Am. Chem. Soc. 2000, 219, U363.
Jackson, A. T.; Slade, S. E.; Scrivens, J. H. Characterisation of Poly(alkyl methacrylate)s by Means of Electrospray Ionisation-Tandem Mass Spectrometry (ESI-MS/MS). Int. J. Mass Spectrom. 2004, 238, 265–277.
Jackson, A. T.; Scrivens, J. H.; Williams, J. P.; Baker, E. S.; Gidden, J.; Bowers, M. T. Microstructural and Conformational Studies of Polyether Copolymers. Int. J. Mass Spectrom. 2004, 238, 287–297.
Jackson, A. T.; Bunn, A.; Priestnall, I. M.; Borman, C. D.; Irvine, D. J. Molecular Spectroscopic Characterisation of Poly(methyl methacrylate) Generated by Means of Atom Transfer Radical Polymerisation (ATRP). Polymer 2006, 47, 1044–1054.
Jackson, A. T.; Green, M. R.; Bateman, R. H. Generation of End-Group Information from Polyethers by Matrix-Assisted Laser Desorption/Ionisation Collision-Induced Dissociation Mass Spectrometry. Rapid Commun. Mass Spectrom. 2006, 20, 3542–3550.
Lattimer, R. P. Tandem Mass-Spectrometry of Poly(Ethylene Glycol) Proton-Attachment and Deuteron-Attachment Ions. Int. J. Mass Spectrom. Ion. Process. 1992, 116, 23–36.
Lattimer, R. P. Tandem Mass-Spectrometry of Lithium-Attachment Ions from Polyglycols. J. Am. Soc. Mass Spectrom. 1992, 3, 225–234.
Lattimer, R. P. Tandem Mass-Spectrometry of Poly(Ethylene Glycol) Lithium-Attachment Ions. J. Am. Soc. Mass Spectrom. 1994, 5, 1072–1080.
Selby, T. L.; Wesdemiotis, C.; Lattimer, R. P. Dissociation Characteristics of [M+X](+) Ions (X=H, Li, K) from Linear and Cyclic Polyglycols. J. Am. Soc. Mass Spectrom. 1994, 5, 1081–1092.
Jackson, A. T.; Williams, J. P.; Scrivens, J. H. Desorption Electrospray Ionisation Mass Spectrometry and Tandem Mass Spectrometry of Low Molecular Weight Synthetic Polymers. Rapid Commun. Mass Spectrom. 2006, 20, 2717–2727.
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Published online April 25, 2007
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Thalassinos, K., Jackson, A.T., Williams, J.P. et al. Novel software for the assignment of peaks from tandem mass spectrometry spectra of synthetic polymers. J Am Soc Mass Spectrom 18, 1324–1331 (2007). https://doi.org/10.1016/j.jasms.2007.04.006
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DOI: https://doi.org/10.1016/j.jasms.2007.04.006