News from LabRulezLCMS Library - Week 07, 2026

Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 9th February 2026? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!

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This week we bring you application notes by Agilent Technologies, KNAUER, Shimadzu and Waters Corporation and poster by Thermo Fisher Scientific / MSACL!

1. Agilent Technologies: Workflow for Authenticity Testing of Plant Extract Using Revident LC/Q‑TOF and MassHunter Explorer

• Application note
• Full PDF for download

Lavender essential oil (LEO) is often analyzed using gas chromatography/triple quadrupole or gas chromatography/quadrupole time‑of‑flight mass spectrometry (GC/TQ or GC/Q-TOF) for volatile compounds. The chemical composition of lavender extracts is also rich in secondary metabolites, such as phenolic acids and coumarins, which can produce unique fingerprints using LC/MS.1 A comprehensive non-targeted approach was applied to study composition differences and characterize unknown chemical components of LEO and its common adulterants using high‑resolution accurate mass LC/Q‑TOF. Agilent MassHunter Explorer software2 was used to efficiently process LC/MS and LC/MS/MS data by multivariate analysis using tools that perform feature extraction and alignment to find and align compounds across samples. MassHunter Explorer analyzed the samples by comparing compound similarities and differences between samples or groups of samples. Statistically valid differentiation of lavender essential oil originating from different batches from the same geographical region, different geographical regions, and/or detecting adulteration was accomplished. Convenient visual review of critical compounds that are significantly different or common between groups was provided by statistical tools, such as two-way analysis of variants (ANOVA), hierarchical clustering, fold change, volcano plot, and Venn diagrams. Once the interested unknown compounds were selected, identification followed. Extracted MS and MS/MS spectra were matched to curated Agilent compound databases and ChemVista which allows access to public domain libraries such as MassBank and MoNA. Furthermore, direct export from Explorer to NIST MS Search assisted with compound identification by providing reference mass spectra for LC/MS/MS. Similarly, direct, complementary data export from Explorer to SIRIUS CSI:Finger ID generated molecular formulas by combining isotope pattern analysis and fragmentation analysis which resulted in a hypothetical fragmentation tree. The straightforward process dramatically increased the accuracy of unknown identification. In summary, the accurate mass LC/Q-TOF detection technique, combined with the advanced MassHunter Explorer differential analysis workflow, successfully analyzed and interpreted lavender essential oil profiling results, confirming adulteration, and identifying unknown compounds. This workflow provided an integrative quality control method for relevant plant extracts.

Experimental 

Equipment 

All experiments in this study were performed using an Agilent 1290 Infinity II LC consisting of an Agilent 1290 Infinity II multisampler (G7167B), an Agilent 1290 Infinity II high speed pump (G7120A), and an Agilent 1290 Infinity II multicolumn thermostat (G7116B) coupled to an Agilent Revident Q-TOF (G6575AA), see Figure 1. The system was controlled by Agilent MassHunter Acquisition software, version 12.1. Data processing was performed with MassHunter Explorer (version 2.0) and MassHunter Qualitative Analysis software (version 12.0).

Results and discussion 

Sample elution profile and Q-TOF LC/MS detection 

LEO is a highly complex matrix, with thousands of compounds eluting from the selected StableBond aqueous column, followed by detection using electrospray ionization (ESI) Q-TOF in full MS scan and AutoMSMS modes. This setup provided satisfactory sensitivity and acceptable analysis time. The total ion chromatogram (TIC) in Figure 2A illustrated the elution profile of the Bulgarian-origin LEO sample. Over 2,500 compounds were extracted using Find and Align, as shown in Figure 2B, highlighting the high separation efficiency achieved. Compounds were resolved based on retention time and/or accurate mass-to-charge ratio (m/z), with online calibration using reference ions maintaining mass accuracy within 1 ppm. 

Features finding and alignment 

In the Find and Align segment of MassHunter Explorer, parameters are set based on sample chemistry; ion features (e.g., isotopes, adducts, and charge states, RT tolerance, etc.) are extracted from chromatographic data using nontargeted algorithms. The related ion features are grouped into compound features using accurate mass and retention time, Isotopic distribution patterns, and coelution behavior. These features are then aligned across multiple samples based on retention time and accurate mass (m/z) into compound groups, allowing for consistent compound identification and comparison. Quick and efficient review of extracted ion chromatograms and spectra are achieved by extensive graphical displays. Through the previously described treatment, over 6,000 features in 17 authentic and fraudulent plant extract samples were obtained, which were subjected to further data filtering and normalizing. The data acquired through the Q-TOF MS scan mode were also verified on data reproducibility in both retention time (RT) and mass-to-charge ratio (m/z).

Conclusion 

In summary, the accurate mass LC/Q-TOF technique, combined with the advanced MassHunter Explorer differential analysis workflow, successfully analyzed and interpreted lavender essential oil profiling results, confirming adulteration, and identifying unknown compounds. This workflow provided a reliable integrative quality control and authenticity verification method for relevant plant extracts.

2. KNAUER: Analysis of dextran using an AZURA® SEC System

• Application note
• Full PDF for download

Dextran is a biopolymer composed of numerous glucose molecules linked together by glycosidic bonds. These complex carbohydrates are synthesised by bacteria, particularly lactic acid bacteria such as Leuconostoc mesenteroides, when exposed to a medium containing sucrose as a carbon source [1]. Such bacteria are commonly found in plant sources as well as fermented foods [1]. The size and structure of dextran depends on the bacterial strain that is used and the specific fermentation or synthesis conditions [1]. Thereby in industry, dextran is produced under controlled conditions and optimized parameters to ensure efficient production [2]. In some cases, chemical modifications are made to achieve specific molecular weights or properties [1]. These adjustments increase the attractiveness of dextran for various applications in the food and pharmaceutical industry as well as for research. For example, dextran is used as a carrier substance in pharmaceuticals and as a thickening and moisturizing agent in the cosmetic industry [1] [3]. The properties of dextran are significantly influenced by its molecular size, which increases the need for effective analytical methods for characterisation [1]. One promising method is Size Exclusion Chromatography (SEC), which enables molecular size dependent separation and provides valuable information on molecular weight and molecular weight distribution [4] [5].

RESULTS

Fig. 1 shows the chromatogram of the sample measurement performed on the KNAUER AZURA® SEC system using the AppliChrom® SuperOH-P-300 and SuperOH-P-350 column combination. The sample and the shown data for this application note were provided by AppliChrom®. In a sample with an unknown matrix, the dextran could be reliably identified at a retention time of 10.47 minutes. These results confirm the applicability of the chromatographic method used for the analysis of dextran.

CONCLUSION

The KNAUER AZURA® SEC system, in conjunction with the AppliChrom® SuperOH-P columns, is a perfect tool for measurements in SEC. The combination of this advanced SEC system and specialized columns successfully resolve the dextran sample.

3. Shimadzu: Identification of Double Bond Positions and Relative Acyl Chain Positions in Egg Yolk Phosphatidylcholines Using OAD-TOF System

• Application note
• Full PDF for download

As a major class of lipids, phosphatidylcholines (PCs) often contain mixtures of structural isomers in terms of relative acyl chain positions on the glycerol backbone (sn-positions) and the locations of carbon-carbon double bonds (C=Cs) in unsaturated acyl chains. Studies have revealed these structural diversity has deep impacts on cell membrane permeability, proteins binding, enzyme selectivity, and plasticity of cancer cells. However, profiling PC isomers at the aforementioned level remains challenging as any relating variation structural isomers cannot be differentiated by traditional CID. 

In this Application News, we present a novel workflow for confidently profiling PCs down to sn- and C=C location level. This proposed method can be simply incorporated into liquid chromatography coupled with OAD-TOF system* without sample derivatization or any instrument modification. The performance of the workflow is demonstrated by identification of 24 distinct PC molecular species from the egg yolk sample, including 8 identified down to C=C level only and 4 to both.

Analytical Conditions 

Shimadzu’s OAD-TOF system operates in three distinct modes: CID-only, OAD-only and OAciD, with rapid switching capability (<1 min). Notably, an OAciD spectrum is not a simple combination of the other two. Instead, product ions generated from CID undergo a relatively slower OAD dissociation process as new precursors, producing a highly hybrid and complex spectrum, rich in structural information. The analytical conditions are shown in Table 1.

Conclusion

• For the first time, the sn-positions and C=C locations are confidently pinpointed for major PCs in egg yolk lecithin samples with both diagnosis ions in a single OAciD analysis, significantly enhancing the structural identification capacity of the OAD-TOF system.
• OAciD could subject CID product ions for sequential OAD dissociation, fully compatible with LC separation, producing a highly hybrid and complex spectrum, rich in structural information. 
• The excellent mass accuracy of the LCMS-9050 allows verification of specific structural information with MS-DIAL software, which is automatic, handy and convenient. 
• Further optimization of the proposed workflow involves enhancing sensitivity for low-abundance PCs through the addition of sodium acetate to mobile phase and integrating sn diagnosis ion information into OAD database in MS-DIAL for an all-in-one automated annotation.

4. Thermo Fisher Scientific / MSACL: Enhanced sensitivity of the Orbitrap Astral  Zoom mass spectrometer for deeper proteome coverage in single-cell proteomics applications

• Poster
• Full PDF for download

Enhanced sensitivity for deeper single-cell proteomics using Orbitrap Astral Zoom MS

This poster demonstrates the performance of the Thermo Fisher Scientific Orbitrap Astral Zoom mass spectrometer for low-input and single-cell proteomics, with a focus on achieving deeper proteome coverage at high throughput. Compared to the original Orbitrap Astral MS, the Zoom version delivers higher sensitivity through improved ion optics, faster ion transfer, and a dedicated Low Input application mode, increasing single-ion detection probability by ~10% and acquisition speed by up to 270 Hz.

Analytical workflow and instrumentation

Peptide separations were performed using a Thermo Fisher Scientific Vanquish Neo UHPLC system operated in direct-injection mode and coupled to Aurora Ultimate (25 cm) or Aurora Rapid (8 cm) C18 columns from IonOpticks. Mass spectrometric analysis was carried out on the Orbitrap Astral Zoom MS using data-independent acquisition (DIA) in combination with a Thermo Scientific FAIMS Pro Duo interface. The workflow was optimized for low sample amounts ranging from 50 pg bulk digests to true single cells.

Data analysis and quantitative performance

Data processing was performed using Proteome Discoverer software with the Chimerys intelligent search algorithm and Spectronaut 19 software (library-free directDIA workflow), applying a 1% FDR at precursor, peptide, and protein levels. The system identified:

• >5,200 protein groups from 50 pg K562 digest and >6,100 protein groups from 250 pg K562
• ~3,700 protein groups from 50 pg HeLa at 120 samples/day (SPD) and >5,600 protein groups at 50 SPD
• >5,800 protein groups on average from HEK single cells without spectral libraries
  Across dilution series, median protein group CVs were typically below 6%, demonstrating excellent repeatability.

Key conclusions

The Orbitrap Astral Zoom MS provides 5–10% higher protein identifications than the Orbitrap Astral MS for low-input samples while maintaining high robustness over extended runs. The combination of Vanquish Neo UHPLC, Aurora C18 columns, FAIMS Pro Duo, and advanced DIA workflows enables sensitive, reproducible, and high-throughput single-cell proteomics, supporting detailed studies of cellular heterogeneity at unprecedented depth.

5. Waters Corporation: Forensic Toxicology Data-Independent Analysis Screening Using Xevo MRT Mass Spectrometer Delivering Routine Parts-per- Billion (ppb) Mass Accuracy

• Application note
• Full PDF for download

Benefits 

• Routine ppb mass accuracy for high-confidence identification of drug substances and toxicants, reducing ambiguity in toxicology screening.
• Broad dynamic range and exceptional sensitivity allowing laboratories to efficiently detect a wide spectrum of substances in complex biological matrices.
• Operational efficiency and cost savings through streamlined workflows and accelerated reporting, achieving confident high-quality results.
• Guided workflows in waters_connect™ Software and UNIFI™ Application that improve consistency and enable less experienced analysts to deliver reliable results.

Modern toxicology laboratories must screen for a wide range of substances in complex biological matrices, often under tight time constraints and budgetary pressures. Traditional methods, such as immunoassay, may lack the specificity required to confidently identify analytes, leading to increased confirmation testing and longer turnaround times. Broadband DIA, combined with post-acquisition targeted processing, has become the preferred strategy for forensic toxicology screening. Leveraging high-resolution mass spectrometry (HRMS), DIA provides an unbiased dataset for comprehensive sample profiling. The Xevo MRT Mass Spectrometer introduces a stepchange in specificity and confidence through routine ppb-level mass accuracy.

Instrumentation 

Waters ACQUITY UPLC I-Class (SM-FTN) PLUS System using a 15-minute gradient elution was coupled with the Xevo MRT Mass Spectrometer. Screening was performed using the Forensic Toxicology Screening Solution in MSE mode with ESI+ ionization.

Conclusion 

The Xevo MRT Mass Spectrometer represents a transformative leap forward in forensic toxicology screening. By delivering routine ppb mass accuracy within DIA (MSE ) workflows and pairing these capabilities with guided processing in waters_connect Software and UNIFI Application, laboratories achieve unparalleled analyte selectivity and confidence. This precision not only reduces false positives and minimizes the need for costly confirmation testing, but also accelerates case turnaround times— critical for high-throughput laboratories operating under time and budget pressures. Adopting the Xevo MRT Mass Spectrometer supports sustainable operations, lowers consumable usage, and enhances analyst productivity, enabling faster, more dependable results that reinforce scientific rigor and deliver meaningful impact for public health and justice. C

ontact Waters today to learn how the Xevo MRT Mass Spectrometer can transform your forensic toxicology workflows.