A spectroscopic test suggests that fragment ion structure annotations in MS/MS libraries are frequently incorrect

L van Tetering, S Spies, QDK Wildeman… - Communications …, 2024 - nature.com
Modern untargeted mass spectrometry (MS) analyses quickly detect and resolve thousands
of molecular compounds. Although features are readily annotated with a molecular formula …

The mobile proton hypothesis in fragmentation of protonated peptides: a perspective

R Boyd, Á Somogyi - Journal of the American Society for Mass …, 2010 - ACS Publications
The Distinguished Contribution Award of the American Society for Mass Spectrometry “—
recognizes a focused, singular achievement in or contribution to fundamental or applied …

A systematic investigation into the nature of tryptic HCD spectra

A Michalski, N Neuhauser, J Cox… - Journal of proteome …, 2012 - ACS Publications
Modern mass spectrometry-based proteomics can produce millions of peptide fragmentation
spectra, which are automatically identified in databases using sequence-specific b-or y-ions …

Structural identification of electron transfer dissociation products in mass spectrometry using infrared ion spectroscopy

J Martens, J Grzetic, G Berden, J Oomens - Nature Communications, 2016 - nature.com
Tandem mass spectrometry occupies a principle place among modern analytical methods
and drives many developments in the 'omics' sciences. Electron attachment induced …

Molecular identification in metabolomics using infrared ion spectroscopy

J Martens, G Berden, RE Van Outersterp… - Scientific reports, 2017 - nature.com
Small molecule identification is a continually expanding field of research and represents the
core challenge in various areas of (bio) analytical science, including metabolomics. Here …

Effect of Peptide Fragment Size on the Propensity of Cyclization in Collision-Induced Dissociation: Oligoglycine b2−b8

X Chen, L Yu, JD Steill, J Oomens… - Journal of the American …, 2009 - ACS Publications
The chemistry of peptide fragmentation by collision-induced dissociation (CID) is currently
being reviewed, as a result of observations that the amino acid sequence of peptide …

How Symmetry Influences the Dissociation of Protonated Cyclic Peptides

AF Pérez-Mellor, R Spezia, A Zehnacker - Symmetry, 2022 - mdpi.com
Protonated cyclic dipeptides undergo collision-induced dissociation, and this reaction
mechanism strongly depends on the symmetry and the nature of the residues. We review the …

Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

Z Homayoon, S Pratihar, E Dratz, R Snider… - The Journal of …, 2016 - ACS Publications
Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory,
were performed to study the thermal dissociation of the doubly protonated tripeptide …

Making mass spectrometry see the light: the promises and challenges of cryogenic infrared ion spectroscopy as a bioanalytical technique

AP Cismesia, LS Bailey, MR Bell… - Journal of The …, 2016 - ACS Publications
The detailed chemical information contained in the vibrational spectrum of a cryogenically
cooled analyte ion would, in principle, make infrared (IR) ion spectroscopy a gold standard …

Gas-phase conformations of small polyprolines and their fragment ions by IRMPD spectroscopy

JK Martens, J Grzetic, G Berden, J Oomens - International Journal of Mass …, 2015 - Elsevier
Infrared multiple-photon dissociation (IRMPD) spectroscopy has been used to examine the
gas-phase conformations of a series of short protonated polyproline ions (Pro 3–Pro 6), their …