Enabling LC/MSn high-precision mass analysis, Shimadzu's LCMS-IT-TOF is a novel hybrid mass spectrometer for biomarker discovery, metabolite identification and human health research, and ideal for applications in forensics, drug development, and environmental chemistry. Coupling atmospheric pressure ionization with Ion-Trap (IT) and Time-of-Flight (TOF) technologies, the LCMS-IT-TOF delivers high mass accuracy and high mass resolution (10,000 at 1000 m/z) independent of MS mode.
 Quantitative Determination of Bisphenol A from Human Saliva using MAYI Trap column and LCMS - IT-TOF
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The LCMS-IT-TOF has been designed to maximize sensitivity and selectivity by optimizing the ion transport to the TOF analyzer and redefining the capability of the quadrupole ion trap. The ion trap is used to focus ions before ejection into the TOF as well as supporting MSn analysis with effective precursor ion selection capabilities (resolution > 1,000 at
1,000 m/z).
Features
The LCMS-IT-TOF allows more qualitative information about a sample to be collected in a single run, enabling researchers and scientists to:
- Elucidate structures of new molecules
- Identify impurities and contaminants
- Analyze metabolites and biomarkers to evaluate biological pathways
- Predict accurate structural details
- Obtain high-sensitivity detection of low concentration samples
To accomplish these objectives, the LCMS-IT-TOF incorporates a host of new technologies and enhancements, including:
Compressed Ion Injection" (CII) (patented)
The CII method makes it possible to control the accumulation of ions before they are introduced into the ion trap. Adopted for the LCMS-IT-TOF, it effectively couples the LC system to the MS, dramatically increasing sensitivity.
Ballistic Ion Extraction (BIE) (patented)
The use of BIE accelerates ions into the TOF instantly, and combined with the Dual-Stage Reflectron (DSR) (patented), achieves faster, more stable, and higher resolution spectra.
Temperature Control of the Flight Tube
In concert with the localized ion due to BIE from the QIT and the 10bit high-speed transient recorder, the temperature control mechanism of the flight tube enables extended stability in mass accuracy.
High-speed Ion Polarity Switching
Utilizing a newly developed, accurate and stable power supply, in combination with an innovative high-voltage switch, allows for polarity switching in only 0.1 sec or less.
White Paper
Advantages of LCMS-IT-TOF Mass Spectrometry in Identifying Polymer Additives
(PDF - 407KB)
Identifying additives in polymer formulations is a critical step for product formulation. Additives must be examined for performance, health, safety and cost of manufacture. Liquid chromatography with 3-D ion trap time-of-flight mass spectrometry (LCMS-IT-TOF) is an ideal way to analyze a mass of components eluting from the HPLC column, and for structural elucidation.
Software
Formula Predictor (Option)
Effectiveness of Accurate MSn
In composition prediction, target constituents having a small mass and high mass accuracy associated with their measured values, provide fewer numbers of candidates and greater prediction reliability. When using information-rich MSn data with the Formula Predictor software, formula predictions starts with the product ion having the smallest mass, and uses that result in the effective prediction of the parent ion by reducing the number of candidates.
The Formula Predictor software window
Take, for example, the case of predicting the elemental composition of the ion at m/z 371.1645. The correct composition is C17H26N2O5S+H+ (m/z 371.1641).
The composition prediction procedure is as follows:
In this way, using the isotopic patterns enables the correct formula to achieve a higher ranking. Furthermore, using MSn data enables a reduction in the number of candidates.
Metabolite Profiling (Option)
Metabolomics Solution
The technique of combining chromatography with a mass spectrometer is widely used in metabolomics, which deals with many kinds and varieties of metabolites that require a high degree of compound resolution.
Using this technique, the metabolites are expressed using a combination of the retention times due to chromatography separation together with the observed masses obtained using the mass spectrometer. Multiple sets of analytical data are compared, and repeatability of these data becomes critical for discovering changed data in the metabolomics stage. The Shimadzu HPLC Prominence / UFLC Series with its excellent retention time repeatability is ideal as the chromatograph segment in metabolomics analysis.
The LCMS-IT-TOF can conduct accurate mass measurement in as short a time as 0.1 second. In addition, with its ability to perform high speed switching of positive ion / negative ion detection polarity in as little as 0.1 second, a single analysis can provide abundant information for metabolomics.
Once the metabolites are discovered, they must then be identified. The LCMS-IT-TOF can generate not only MS and MS/MS spectra, but MS/MS/MS.... accurate mass spectra in the online mode with the HPLC.
In addition, by using the obtained MSn accurate mass information for composition prediction (Patent Pending), the composition candidates, whose number increases in proportion to the mass, can be narrowed with certainty.
The system comprising the HPLC Prominence / UFLC, with its excellent retention time repeatability, together with the LCMS-IT-TOF, which provides abundant mass information in a single high-speed analysis, in conjunction with the ProfilerTM AM+, which performs in-depth search of this huge amount of information using statistical analysis is offered as Shimadzu's metabolomics solution. (For high-throughput and exhaustive detection and identification of metabolites, see Metabolite Structural Analysis Software MetID solution.)
Profiler™ AM＋
Profiler™ is a well-established metabolomics analysis software application developed by Phenomenome Discoveries Inc. (PDI, Canada). Using statistical techniques, the software analyzes the huge amounts of data obtained from the mass spectrometer. Comparing two or more sample data sets, statistical weighting is applied to identify metabolites which most influence the changes that occur between sample sets. Thus technique is being applied not only in metabolomics, but in biomarker search, drug safety research, food content analysis and new functional food content search applications as well.
Profiler™ AM+, software that is based on Profiler™ AM which utilizes accurate mass in its operation, makes full use of Shimadzu's LCMS-IT-TOF features, such as enhancing the functionality of the composition predictor tool, to effectively improve research efficiency for researchers.
Merging of Accurate MSn Performance and Bioinformatics
Profiler™ AM+ performs statistical analysis of the MSn-generated accurate mass data obtained intact from the
LCMS-IT-TOF, and extracts the compounds that have changed. Therefore, since the candidates can be narrowed using the MSn data when such MSn information exists for extracted compounds, composition prediction can be achieved with greater certainty.
Protein Analysis Software (Option)
The advantages of the LCMS-IT-TOF automation capabilities can be exploited to the maximum. Just creating a peak list using the protein method and setting the database search parameters allows automation of all operations from analysis to protein identification. The identification results can be viewed directly via the protein analysis software, and data management is easy and certain. The parameters can also be modified for method rebuilding.
NanoESI Interface (Option)
nano Electrospray NES-100
Get even higher sensitivity for high-accuracy LCMS-IT-TOF data! Nano spray delivers high ionization efficiency and less loss. Using the NanoESI (nano electrospray) interface allows higher sensitivity analysis of ultra-low sample quantities. Detachment is also easy, requiring little more effort than with the standard ESI interface.
MetID Solution
MetID Solution compares the pre- and post-metabolized sample data, and a search is then performed for expected and unexpected metabolites. (See the metabolomics analysis application software ProfilerTM AM+ for a description of the statistics-driven in-depth search function that pinpoints changes among huge amounts of data.)
Peaks generated with the metabolized sample that do not occur in the pre-metabolized sample are recognized a possible metabolites, and isotopic pattern comparison in conjunction with the composition prediction tool powerfully support highly accurate metabolite identification.
As for the unexpected metabolite candidates (substances not expected in the metabolic pathway), this statistical multivariate analysis is applied to the MSn spectrum in conjunction with composition prediction tool to efficiently filter the candidates and identify the metabolites.
This technique can be applied not only to metabolite analysis but to detection and identification of similar compounds in contaminant identification and natural substance chemistry.
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