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Structural Analysis of Oxidized Triolein

In previous work, we showed that the JEOL SpiralTOFTOF system’s high-energy collision-induced dissociation (HE-CID) is useful for the structural analysis of triglycerides. The resulting HE-CID mass spectra provided detailed information about the fatty acid moieties such as the positions of double bonds, branching, hydroxylation, and oxidation by means of charge-remote fragmentation (CRF). In this work, we report the structural analysis of oxidized triglycerides by HE-CID using the SpiralTOFTOF.

Structural analysis of melatonin and related compounds using JMS-S3000 SpiralTOFTM with the TOF-TOF option

The JMS-S3000 SpiralTOF™, which has a JEOL-patented spiral orbital ion optical system, has a long-flight distance of 17 m and can achieve high-mass resolution. In addition, the electrostatic sectors that constitute the ion optical system can exclude PSD ions, making it possible to acquire a mass spectrum that is less affected by background ions. These features enable accurate mass measurement even in LMW regions[1].

Structural Analysis of a High Molecular Weight Peptide

The JMS-S3000 SpiralTOF™ is a MALDI-TOF MS that uses an innovative spiral ion optics system to achieve the highest resolution currently available for a MALDI instrument. Additionally, the JMS-S3000 is available with a TOF-TOF option that acquires high-energy collision-induced dissociation (CID) product-ion spectra for monoisotopically selected precursor ions. In this work, we analyzed a high molecular weight peptide by using the JMS-S3000 SpiralTOF with the TOF-TOF option.

“Remainders of KM” plot for polymers using msRepeatFinder: Intuitive display of High energy collision induced dissociation mass spectra acquired by SpiralTOF™/TOF

Tandem mass spectrometry of polymer ions provides valuable information about the nature of individual end-groups, chain architecture (linear / cyclic / branched) and copolymeric microstructure. Using matrix-assisted laser desorption ionization (MALDI) with high energy collision-induced dissociation (HE-CID) tandem time-of-flight analysis (TOF/TOF) can be advantageous for MS/MS polymer analysis. However, the interpretation of the resulting mass spectrum may not be obvious when a number of ion series with low intensity signals are present. In this work, a “remainders of Kendrick mass” (RKM) analysis is used as a rapid post-acquisition data processing tool for TOF/TOF mass spectra in order to visualize and filter the ion series instantly via intuitive point alignments.

MALDI for Small Molecule Analysis: Triazine Pesticides

Matrix-Assisted Laser Desorption Ionization (MALDI) has been applied to a wide range of analyses and is particularly suitable for the qualitative analysis of high molecular weight samples. On the other hand, MALDI is generally considered unsuitable for low molecular weight compounds because the matrix ions interfere with sample ion detection in the low mass region. However, if these low m/z ions can be separated from each other and distinguished with sufficiently high mass resolving power, then MALDI can be expanded to the analysis of low-molecular-weight compounds. We have demonstrated this by using the JEOL MALDI SpiralTOF mass spectrometer The innovative Spiral orbital technology consisting of 4 sets of toroidal electrical sector and Matsuda plates provides ultra-high mass resolving power combined with high ion transmission. Here we report the use of Spiral technology to collect high mass-resolving power and high mass-accuracy data for eight triazine compounds. Additionally, we report TOF-TOF data obtained with monoisotopic precursor ion selection to provide clear product-ion mass spectra for each compound.

MALDI for Polymer Analysis: Synthetic Polymers and Additives

A high-resolution MALDI/TOF-TOF system with unique ion optics is applied to the identification of polymers and polymer additives. Exact mass measurements and isotopic abundances were used to identify elemental compositions. High-energy collision-induced dissociation with monoisotopic precursor selection provided structural information for additives and polymers. The mass accuracy for the sodiated molecule of Irganox 1010 in polymethyl methacrylate (PMMA) was within 1ppm of the calculated m/z (m/z 1199.7733, C73H108O12Na+). The high-energy CID product-ion mass spectrum for sodiated Irganox 1010 shows bond cleavage with little or no rearrangement. Four types of product ions are identified for the high-energy CID product-ion mass spectra of sodiated PMMA ions.

High-Energy CID MS/MS Analysis of Small Organic Molecules

The JMS-S3000 SpiralTOF™ is a MALDI-TOF MS that uses an innovative spiral ion optics system to achieve the highest resolution currently available for a MALDI instrument. As a result, small organic molecules can be analyzed on this system with minimal interferences from the matrix peaks. Additionally, the JMS-S3000 is available with a TOF-TOF option that can acquire highenergy collision-induced dissociation (CID) product ion spectra for monoisotopically selected precursor ions. In this work, we analyzed several small organic molecules by using the JMS-S3000 with the TOF-TOF option.

High-energy CID Mass Spectrometry of Oligosaccharides

Matrix assisted laser desorption ionization (MALDI) is a powerful and useful ionization technique that is commonly used for the analysis of biomolecules such as oligosaccharides. There are many applications of oligosaccharides in which various ionization techniques and mass spectrometers were used for their analysis [1]. In particular, tandem mass spectrometry techniques are often used to sequence these molecules. Recently, JEOL developed a new tandem TOF-TOF instrument coupled with MALDI that is called the Spiral- TOF. The 1st TOF consists of 4 toroidal electric sectors that fold a 17 meter flight path into a one meter box. This design provides several unique advantages for TOF-TOF analysis. The 2nd TOF has (a) 20 kV high-energy CID, (b) monoisotopic precursor ion selection, and (c) no PSD ions in the product ion mass spectrum. In this study, we analyzed several oligosaccharides by using the JMS-S3000 SpiralTOF-TOF tandem mass spectrometer system.

Distinguishing Lysine and Glutamine in a Peptide

Lysine and glutamine are not easily distinguished by the most common approaches to peptide sequencing which involve mass spectrometers with low to moderate resolving power and low-energy collision-induced dissociation (CID). Lysine (C6H14N2O2 with a mass of 146.1055 u) and glutamine (C5H10N2O3 with a mass of 146.0691) differ by only 0.036 u. In this study, we demonstrate the measurement of a mixture of Substance P and a synthesized peptide (3-Gln ) with glutamine substituted for lysine in the Susbstance P sequence. Because the mass difference between Substance P and 3-Gln is 0.036 u, a resolving power of greater than 37,000 is required to separate each peptide. Additionally, we show that the TOF-TOF mode can be used to distinguish lysine and glutamine in these peptides by comparing the peak area ratio between a ions and d ions in the high-energy CID mass spectra.

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