Mass Spectrometry and Gas Phase Ion IR Spectroscopy (CHIM/03)

Attività di ricerca

From the single molecule to the supramolecular architecture

Study of molecular recognition mechanisms by investigating the nature and strength of the noncovalent interactions stabilizing both naked biomolecules conformations and supramolecular architectures. Chirality of systems under investigation is a further structural probe exploited to describe the three-dimensional arrangement of a guest into a supramolecular device. To this aim, Electrospray-InfraRed MultiPhoton Dissociation-Mass Spectrometry (ESI-IRMPD-MS), which combines the wide applicability of the ESI source, the m/z selectivity of the MS (Paul-type Ion Trap) and the structural resolving power of a tunable IR laser beam (OPO/A device) is applied. The unique diagnostic power of this layout allowed us to deal with both the assignment of the protonation site and the conformational freedom of multifunctional species as well as with the stereochemical investigation of noncovalent supramolecular complexes, including chiral species. The dissociation of the mass selected species is also collisionally activated, to gain preliminary structural and thermodynamic information.

Untargeted analysis of vegetable and food matrices

A further experimental field our research is actively contributing is the analytical investigation of vegetable (several cannabis sativa L. cultivars, satureja montana L.) and food (sedano, garlic) matrices performed through Gas Chromatography-Mass Spectrometry (GC-MS), coupled with a sample pre-concentration by means of HS-SPME (head space-solid phase microextraction), where required.

Collaborazioni nazionali e internazionali
  • Massimiliano Aschi (Università de l’Aquila)
  • Mauro Falconieri (ENEA)
  • Magdalena Zimnicka (Polish Academy of Sciences)
  • Graziella Roselli (Università di Camerino); Simone Carradori (Università di Chieti-Pescara)
  • Applied Biosystems triple quadrupole (shared with prof. S. Fornarini)
  • Thermo LTQ XL linear ion trap (shared with prof. S. Fornarini)
  • Nd:YAG laser pumping an OPO/OPA laser system interfaced with a Bruker Esquire 6000 Paul ion trap (shared with prof. S. Fornarini)
  • Continuum CO2 laser pump
  • Agilent Technologies 6850 gas chromatography coupled with an Agilent Technologies 5975 mass spectrometer
Settori ERC
  • PE4_2 Spectroscopic and spectrometric techniques
  • PE4_3 Molecular architecture and Structure
  • PE4_5 Analytical chemistry
  • PE4_12 Chemical reactions: mechanisms, dynamics, kinetics and catalytic reactions
  • FFO Ateneo

Publications 2019-2021

  1. Satureja montana L. essential oil and its antimicrobial activity alone or in combination with gentamicin
    L. Vitanza, A. Maccelli, M. Marazzato, F. Scazzocchio, A. Comanducci, S. Fornarini, M.E. Crestoni, A. Filippi, C. Fraschetti, F. Rinaldi, M. Aleandri, P. Goldoni, M.P. Conte, M.G. Ammendolia, C. Longhi.
    Microbial Pathogenesis, 2019, 126, 323. DOI 10.1016/j.micpath.2018.11.025
  2. Intramolecular n-type proton/hydrogen network in basic structures of vitamin B6 investigated by IRMPD spectroscopy
    C. Fraschetti, L. Guarcini, M. Speranza, A. Filippi.
    International Journal of Mass Spectrometry, 2019, 438, 148. DOI 10.1016/j.ijms.2019.01.006
  3. Satureja montana l. Essential oils: Chemical profiles/phytochemical screening, antimicrobial activity and o/w nanoemulsion formulations
    A. Maccelli, L. Vitanza, A. Imbriano, C. Fraschetti, A. Filippi, P. Goldoni, L. Maurizi, M.G. Ammendolia, M.E. Crestoni, S. Fornarini, L. Menghini, M. Carafa, C. Marianecci, C. Longhi, F. RInaldi.
    Pharmaceutics, 2020, 12, 1, 7. DOI 10.3390/pharmaceutics12010007
  4. Phytochemical and biological characterization of Italian “sedano bianco di Sperlonga” Protected Geographical Indication celery ecotype: A multimethodological approach
    C. Ingallina, D. Capitani, L. Mannina, S. Carradori, M. Locatelli, A. Di Sotto, S. Di Giacomo, C. Toniolo, G. Pasqua, A. Valletta, G. Simonetti, A. Parroni, M. Beccaccioli, G. Vinci, M. Rapa, A.M. Giusti, C. Fraschetti, A. Filippi, A. Maccelli, M.E. Crestoni, S. Fornarini, A.P. Sobolev.
    Food Chemistry, 2020, 309, 125649. DOI 10.1016/j.foodchem.2019.125649
  5. Cannabis sativa L. inflorescences from monoecious cultivars grown in central Italy: An untargeted chemical characterization from early flowering to ripening
    C. Ingallina, A.P. Sobolev, S. Circi, M. Spano, C. Fraschetti, A. Filippi, A. Di Sotto, S. Di Giacomo, G. Mazzoccanti, F. Gasparrini, D. Quaglio, E. Campiglia, S. Carradori, M. Locatelli, G. Vinci, M. Rapa, S. Ciano, A.M. Giusti, B. Botta, F. Ghirga, D. Capitani, L. Mannina.
    Molecules, 2020, 25, 8, 25081908. DOI 10.3390/molecules25081908
  6. Chemico-biological characterization of torpedino di fondi® tomato fruits: A comparison with san marzano cultivar at two ripeness stages
    C. Ingallina, A. Maccelli, M. Spano, G.D. Matteo, A. Di Sotto, A.M. Giusti, G. Vinci, S.D. Giacomo, M. Rapa, S. Ciano, C. Fraschetti, A. Filippi, G. Simonetti, C. Cordeiro, M.S. Silva, M.E. Crestoni, A.P. Sobolev, S. Fornarini, L. Mannina.
    Antioxidant, 2020, 9, 10, 1. DOI 10.3390/antiox9101027
  7. Molecular properties of bare and microhydrated vitamin B5–Calcium complexes
    D. Corinti, B. Chiavarino, D. Scuderi, C. Fraschetti, A. Filippi. S. Fornarini, M.E. Crestoni.
    International Journal of Molecular Sciences, 2021, 22, 2, 1. DOI 10.3390/ijms22020692
  8. Binding Motifs in the Naked Complexes of Target Amino Acids with an Excerpt of Antitumor Active Biomolecule: An Ion Vibrational Spectroscopy Assay
    B. Chiavarino, R.K. Sinha, M.E. Crestoni, D. Corinti, A. Filippi, C. Fraschetti, D. Scuderi, P. Maitre, S. Fornarini.
    Chemistry- A European Journal, 2, 7, 2348. DOI 10.1002/chem.202003555
  9. Chemical and bioinformatics analyses of the anti-leishmanial and anti-oxidant activities of hemp essential oil
    L. Menghini, C. Ferrante, S. Carradori, S. D’Antonio, G. Orlando, F. Cairone, S. Cesa, A. Filippi, C. Fraschetti, G. Zengin, G. Ak, M. Tacchini, K. Iqbal.
    Biomolecules, 2021, 11, 2, 1. DOI 10.3390/biom11020272
  10. Unprotected galactosamine as a dynamic key for a cyclochiral lock
    C. Fraschetti, M.C. Letzel, M. Paletta, J. Mattay, M.E. Crestoni, B. Chiavarino, A. Filippi
    Journal of American Society for Mass Spectrometry, 2021, 32, 3, 736. DOI 10.1021/jasms.0c00437
  11. Protective effects induced by a hydroalcoholic allium sativum extract in isolated mouse heart
    L. Recinella, A. Chiavaroli, F. Masciulli, C. Fraschetti, A. FIlippi, S. Cesa, F. Cairone, E. Gorica, M. De Leo, A. Braca, A. Martelli, V. Calderone, G. Orlando, C. Ferrante, L. Menghini, S.C. Di Simone, S. Veschi, A. Cama, L. Brunetti, S. Leone.
    Nutrients, 2021, 13, 7, 2332. DOI 10.3390/nu13072332
  12. Role of caryophyllane sesquiterpenes in the entourage effect of Felina 32 hemp inflorescence phytocomplex in triple negative MDA-MB-468 breast cancer cells
    S. Di Giacomo, A. Mariano, M. Gullì, C. Fraschetti, A. Vitalone, A. Filippi, L. Mannina, A. Scotto d’Abusco, A. Di Sotto.
    Molecules, 2021, 26, 6688

Publications 2015-2018:

1. Fraschetti, Caterina; Filippi, Antonello; Crestoni, Maria Elisa; Marcantoni, Enrico; Glucini, Marco; Guarcini, Laura; Montagna, Maria; Guidoni, Leonardo; Speranza, Maurizio
“Protonated Hexaazamacrocycles as Selective K+ Receptors”
Journal of the American Society for Mass Spectrometry (2015), 26(7), 1186-1190

2. Filippi, Antonello; Fraschetti, Caterina; Grandinetti, Felice; Speranza, Maurizio; Ponzi, Aurora; Decleva, Piero; Stranges, Stefano
“Electronic structure and conformational flexibility of D- cycloserine”
Phys. Chem. Chem. Phys., 2015, 17, 25845--25853

3. Fraschetti, Caterina; Filippi, Antonello; Guarcini, Laura; Steinmetz, Vincent; Speranza, Maurizio
“Structure and Conformation of Protonated D- (+) - Biotin in the Unsolvated State”
Journal of Physical Chemistry B (2015), 119(20), 6198-6203

4. Caterina Fraschetti, Antonello Filippi, Maria Elisa Crestoni, Enrico Marcantoni,
Marco Glucini, Laura Guarcini, Maria Montagna, Leonardo Guidoni,
“Contact Ion Pairs on a Protonated Azamacrocycle: the Role of the Anion Basicity”
J Am Soc Mass Spectrom. 2016 Apr;27(4):615-21
DOI: 10.1007/s13361-015-1327-3

5. Caterina Fraschetti, Maurizio Speranza, Laura Guarcini, Graziella Roselli, and Antonello Filippi
“Boyer’s Reaction and Transetherification: Mechanism and New Perspectives”
CHIRALITY 28:269–275 (2016)
DOI: 10.1002/chir.22581

6. C. Fraschetti, M. Montagna, M. E. Crestoni, A. Calcaterra, F. Aiello, L. Santi and A. Filippi,
“Kinetic enantioselectivity of a protonated bis(diamido)-bridged basket resorcin[4]arene towards alanine peptides”
Org. Biomol. Chem., 2017, 15, 1183-1189
DOI: 10.1039/C6OB02734B

7. Antonello Filippi, Caterina Fraschetti, Laura Guarcini, Costantino Zazza, Tadashi Ema, and Maurizio Speranza
“Spectroscopic Discrimination of Diastereomeric Complexes Involving an Axially Chiral Receptor”
ChemPhysChem 2017, 18, 2475-2481
DOI : 10.1002/cphc.201700732

8. Antonello Filippi, Maria Elisa Crestoni, Caterina Fraschetti, Maria Montagna, Laura Guarcini, Enrico Marcantoni, Marco Glucini, Maurizio Speranza
“Reactivity of contact ion pairs in a charged monotopic receptor”
International Journal of Mass Spectrometry 418 (2017) 198-203

9. C. Fraschetti, L. Guarcini, C. Zazza, L. Mannina, S. Circi, S. Piccirillo, B. Chiavarino and A. Filippi
“Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy”
Phys. Chem. Chem. Phys., 2018,20, 8737-8743, DOI: 10.1039/C7CP07642H

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