Post on 14-Apr-2018
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C146-E20
Shimadzus Solutions Provided by Mass Spectrometer
Mass SpectrometerGeneral Product Catalog
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LCMS-8030 LCMS-2020 LCMS-IT-TOF GCMS-QP2010 UltraGCMS-QP2010 SE
GCMS-TQ8030LCMS-8080
NEW
NEWNEW
LCMS-8040
Providing Excellence in Data Quality and Faster Speed, Shimadzu's Unique
Technologies Achieve a New Global Standard in Mass Spectrometry
Shimadzu Corporation, a leader in the development of advanced technologies, introduces three new triple
quadrupole mass spectrometers: LCMS-8040, LCMS-8080 and GCMS-TQ8030. The LCMS-8040 and LCMS-8080
expand the analytical range of Shimadzu's LC-MS/MS lineup while the GCMS-TQ8030 achieves the next pro-
gression in Shimadzus GC-MS history of innovation.
These are new addition to Ultra Fast Mass Spectrometry (UFMS) series, with further enhanced Shimadzu s pro-
prietary high-speed Ultra Fast Technologies.
The UFMS series not only provides higher sensitivity performance but also greater excellence in data quality,
enabling dramatic improvements in analytical throughput and expanding the potential range of applications.
Utilizing the same user-friendly interface as HPLC/UHPLC and GC/GCMS modules, LabSolutions workstation
software provides intuitive functionality for more efficient data processing and an easier, more productive
analytical workflow.
Shimadzu's UFMS Series
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Gas Chromatograph Mass Spectrometer
High throughput Liquid Chromatograph Mass Spectrometer
LCMS-8080
GCMS-TQ8030
High throughput Liquid Chromatograph Mass Spectrometer
LCMS-8040
MRM chromatogram of verapamil (0.5pg/mL) and lodocaine,carbamazepine and cllostazol (5pg/mL)
Comparison of simultaneous analysis results ofthree pesticide compounds by LCMS-8030 and LCMS-8040
LCMS-8080 triple quadrupole LC/MS/MS system that provides both best-in-class sensitivity and excel-
lent quantitation performance. This excellent sensitivity is attained regardless of the situation, whether
in drug development and manufacturing, clinical research, foodstuff and environmental analysis, or
drug screening and excellent control and analysis software realizes a stress-free analysis environment.
The LCMS-8040 is ultra fast and high sensitive triple quadrupole LC/MS/MS system,
which is added on higher sensitivity performance to ultra fast performance of LC-
MS-8030. Improvement of sensitivity for ultra fast MRM and scan mode expands the
potential range of LC/MS/MS applications.
Ultra Fast GC/MS/MS, GCMS-TQ8030, provides ease-of-use of GCMS and analysis ac-
curacy of triple quadrupole mass spectrometer. Ultra fast scan/MRM simultaneous
measurement, which is cultured by LCMS-8030, supports multi component simultane-
ous analysis for small amounts of molecules.
00.00 0.25 0.50 min
20
40
60
80 Verapamil 0 .5 pg/mL
m/z 455.50 > 165.10
S/N 16
1.00
100
200
300
1.25 1.50 min
Lidocaine m/z235.10 > 86.20
Carbamazepine m/z237.10 > 194.00
Cilostazol m/z370.10 > 288.00
5 pg/L
Intensity
Intensity
10 ppb : Cloquintocet-mexyl9.5X 10 ppb : Pyrazosulfuron-ethyl7.4X 10 ppb : Linuron5.2X
8030
ESI+ 336.20 >238.00 415.20 >182.10 246.90 >160.00ESI+
8040
8030
8040
8030
8040
100,000 100 1,000
1.50
1.25
1.00
0.75
0.50
0.25
0.00
1.25
1.00
0.75
0.50
1.50
1.00
0.50
0.00
0.25
0.00
18.0 19.0 min 5.5 6 .0 6.5 7.0 min 14.0 14.5 15.0 min
ESI
Black: Total ion chromatogram(m/z: 45 to 600)
Blue: 275 > 241Red: 275 > 111
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Mass Spectrometer Lineup
LCMS-IT-TOF systems are hybrid high performance liquid chromatograph mass spectrom-
eter systems that include an integrated ion trap (IT) mass spectrometer and time-of-flight
(TOF) mass spectrometer. Therefore, they provide both the MS n capability of IT, plus the
high-resolution and high-accuracy mass analysis capability of TOF.
High throughput Liquid Chromatograph Mass Spectrometer
The LCMS-8030 is a next-generation ultra fast LC/MS/MS system applying to wide range
of liquid chromatograph separation from HPLC to UHPLC systems. Ultrafast positive-neg-
ative ion switching and ultrafast scan speeds maximize analysis throughput.
High throughput Liquid Chromatograph Mass Spectrometer
LCMS-8030
LCMS-IT-TOF
The LCMS-2020 is a ultra fast liquid
chromatograph mass spectrometer
designed for ease of use as an HPLC
detector.
It is a suitable quadrupole mass
spectrometer, which provides high cost
performance, for the routine analysis
work in your laboratory.
High throughput Liquid Chromatograph Mass Spectrometer
LCMS-20202500000
2250000
2000000
1750000
1500000
1250000
1000000
750000
500000
250000
0
0.0 0.5 1.0 1.5 2.0 2.5 min
TIC
212.00
256.00
300.00
344.00
388.00
432.00
476.00
520.00
564.00
608.00
652.00
696.00
740.00
784.00
828.00
Simultaneous MRM Positive-Negative chromatogram of 226 Pesticide Components (10 ng/mL)
Mass Chromatogram of Polyethylene Glycol 400
Mass Spectra of Sildenafil
0.25
Intensity
0
0.5
1.0
1.5
x105
0.5 0.75 1.00 1.25 1.5 1.75 min
Sildenafil C22H30N5O4STheoretical value: 475.2122
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The AXIMA series includes four MALDI-TOF MS models, ranging from a linear-
only model to a system equipped with an ion trap. A key feature of MALDI-TOF
MS systems is their ability to acquire mass spectra directly from solid samples,
such as tissue specimens and microorganisms.
The GCMS-QP2010 Ultra features a newly designed data processing platform that
achieves maximum scan speeds, 20,000 /sec, which is twice as fast as previous
models. It also features an advanced scanning speed protocol (ASSPTM), which is pat-
ented technology that minimizes decrease of sensitivity higher scan speed than
10,000 /sec. ASSPTM realizes higher sensitivity at high scan speed.
Matrix Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometer
Series
Gas Chromatograph Mass Spectrometer
GCMS-QP2010
EI mass spectrum of prednisolone
Mass Spectrum of Bacillus Subtilis
Propyzamide
DiazinonBlack: 1,111 /sec
Red: 5,000 /sec
Blue: 10,000 /sec
Previous method Patented method(ASSP)
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LCMS-2020
LCMS-8080LCMS-8040LCMS-8030
LCMS-IT-TOFAXIMA
Assurance
AXIMAConfidence
AXIMAPerformance
AXIMAResonanceGCMS-QP2010
UltraGCMS-TQ8030
(PSD only)
(Resonance only)
(Resonance only)
Qualificationand
quantitation
Qualificationand
quantitation
Qualificationand
quantitation
Qualificationand
quantitation
Qualificationand
structuralanalysis
Qualification
Qualificationand
structuralanalysis
Application Guide
Mass spectrometers are extremely good at obtaining molecular information, such as molecular weight and structural information. Conse-
quently, they are mainly used for quantitative analysis and structural analysis, but the range of applications is expanding. Since current all
mass spectrometers have many specific characteristics, it is difficult to decide which type of mass spectrometer is optimal for a particular
application based on any simple criteria. This means the system must be selected based on user objectives, such as whether high sensitivity
is required, high resolution is required, or a compact general-purpose system is required.
Representative applications for each type of mass spectrometer are indicated below. Use this chart to help choose the best mass spectrom-
eter for your analytical sample.
Instrument Name
Ionizat ionMethod
Mass
Spectrometer
MS
Main Appl icat ions
EI,CI,NCI
ESI
APCI
APPI
DUIS
MALDI
Quadrupole
Ion Trap
TO F
MS
MS/MS
MS n
NanoESI
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LCMS-2020 GCMS-QP2010Ultra
GCMS-TQ8030LCMS-IT-TOF AXIMA Series
*
LCMS-8080LCMS-8040LCMS-8030
Environmental
Foods
Lifescience/
Pharmaceuticals
Chemis t r y
C l i n i c a lR e s e a r c h
Forensics
Atmosphere
Soil
Water
Ingredient analysis
Additives
Residual Pesticide
Toxins
Genomics
Proteomics
Metabolomics
Synthetic compound
impurities
HTS
Pharmacokinetics
toxicity test
Drug product
low-molecular-weight
organic molecules
Polymer composition analysis
Additives
Impurities
Monitoring pharmaceuticals
Endocrinology research
Toxicology
Biomarker discovery
Doping testing
Identification of target substances
Benzene, trichloroethylene,
tetrachloroethylene,
dichloromethane, etc.
Trichloroethylene,
tetrachloroethylene,
dichloromethane, etc.
Pesticides, PFOS/PFOA,
algae bloom toxin, shellfish toxin, etc.
Amino acids, sugars,
catechins, vitamins, etc.
Colorings, antibacterial agents, etc.
Insecticides, disinfectants,
herbicides, etc.
Mycotoxins, etc.
DNA, RNA
Proteins, peptides
Organic acids,
amino acids, lipids, etc.
Pharmaceutical impurities, etc.
Candidate compounds, etc.
Metabolites, etc.
Candidate compounds, etc.
Residual solvents, etc.
Surfactants, antioxidants,
fullerenes, etc.
Polymers, rubber, plastics, etc.
Plasticizers, etc.
Organic impurities, etc.
Pharmaceuticals for treatment, etc.
Hormones, etc.
Acutely toxic substances, etc.
Organic low-molecular-weight molecules, peptides, etc.
Steroids, etc.
Abused substances, etc.
Low-molecular-weight compounds,
antibiotics, antibacterial agents,
natural medicines, steroids, etc.
* Primary structural analysis, excluding calculations of average molecular weight, degree of polymerization, and degree of dispersion
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Mass spectrometers must first ionize sample molecules.
Many type of ionization have been developed.
Electron ionization (EI) ionizes samples using accelerated thermal electrons,
70 eV. EI is generally used for samples, whose molecular weight is less than
1000. It is typically used in combination with a gas chromatograph to ana-
lyze highly volatile molecules or gases.
Electrospray ionization (ESI) ionizes samples in solution by spraying them. It
is mainly used in combination with liquid chromatographs.
Matrix Assisted Laser Desorption/Ionization (MALDI) desorbs sample mole-
cules by laser energy and ionizes those by transferring charge from matrix
ions. MALDI can apply wide range of samples by changing matrix reagents,
hence, this ionization method apply to synthetic polymer and complicated
samples.
8
ESI (Electrospray Ionization)
A sample solution is introduced to capillary applying high electric
voltage and sprayed at the edge of capillary. Droplets of sample
solutions are charged and sample molecules are ionized in liquid
phase.
ESI is best suited to ionizing medium-to-high polarity substances,
peptides, proteins, and oligonucleotides.
DUIS (ESI+APCI)
The DUIS-2020 is a dual ion source that ionizes samples using both
ESI and APCI (atmospheric pressure chemical ionization) modes.
This is best suited to ionizing low-to-medium polarity substances.
MALDI(Matrix Assisted LaserDesorption/Ionization)
After applying the sample and matrices solution on a sample target
and dry up, laser irradiates to sample spot. The sample and matrix
molecules are desorbed and ionized, rapidly.
MALDI enables to ionize high molecular weight compounds, such
as proteins and polymers without dissociation.
ESI
(1) Capillary
(2) Nebulizer gas
(3) Dry gas
(4) DL (desolvation line)
ESI probe
From column
DUIS
Sample target
Sample
Sample target
ESI probe
(1)
(1)
Vacuum
Laser
(2)
(2) (3) (4)
(3) (4)
From column
(1) Nebulizer gas
(2) Corona needle
(3) Dry gas
(4) DL (desolvation line)
: Sample molecules: Matrix: Positive ions: Negative Ions
Molecular Weight
1000100 5000 10000 100000
Middle Polarity
Low Polarity
High Polarity
MALDI
LCMS
GCMS
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Generated ions are separated and
detected based on differences
in their mass-to-charge ratio (m/z value).
Quadrupole Models
Quadrupole mass spectrometers use a set of four parallel electrode
rods to form an electric field.
This electric field is used to separate ions passing through the space
formed by four rods based on their m/zvalue.
Triple quadrupole mass spectrometers use three sets of quadru-
poles configured in series to quantitatively analyze target molecules
in highly contaminated samples, such as pesticides in foods, with
extremely high sensitivity levels.
Time-of-Fl ight (TOF) Models
The velocity of ions, which is accelerated by a fixed electric voltage,
is depending on their m/zvalue.
The velocity of lower m/z ion becomes faster.
Time-of-flight mass spectrometer calculates m/zvalue from the ion
velocity, i.e., time of flight of each ion, which takes to travel a fixed
distance.
Hybrid ModelsHybrid mass spectrometers are a combination of an ion trap mass
spectrometer and a time-of-flight mass spectrometer.
An ion trap consists of two end cap and one single ring electrodes.
An electric field formed by single ring electrode can trap ions in the
space.
A key feature of ion trap is high sensitive analysis and MSn analysis.
Time-of-flight mass spectrometer can determine m/z values with
high accuracy. Ion Trap Dual Stage Reflectron
Detector
Ion Source Quadrupole Detector
Ion source Detector
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LabSolutions LCMS
Method Optimization
In MRM analysis, setting the MRM parameters, such as the m/z
values for precursor ions (Q1) and product ions (Q3) and collision
energy (CE) voltage, is extremely important.
LabSolutions LCMS sets these parameters automatically.
This optimization process enables analyzing target compounds with
high sensitivity.
The method optimization window is shown to the right.
In addition to optimizing MRM parameters, the function enables
product ion searches as well.
Default settings can generally be used for electric voltage optimiza-
tion and automatic product m/zselection settings, but it is also pos-
sible to change detailed settings, such as the number of selected
product ions and the CE step size.
LabSolutions LCMS software offers high functionality, yet is easy to
operate.
Software LCMS-8030/8040
Parameters optimized forhigh-sensitivity detectionof target components
Easily check optimization resultson the window
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Software LCMS-2020
12
LabSolutions LCMS
Data Browser
Quantitation Browser
The data browser allows detecting peaks, analyzing multiple sets of
data, and comparing chromatograms and spectra, all on a single
screen.
The extensive and intuitive user interface supports the postrun anal-
ysis of the huge amount of data generated.
It also allows displaying MS, PDA, and LC chromatograms tiled side-
by-side or overlaid.
The highly flexible report formatting function allows creating fo-
cused reports tailored to analytical operations, such as chromato-
grams, calibration curves, quantitative results, and summary reports.
The quantitation browser has four views; a [Quantitative Results
View] for displaying the quantitative calculation results for each set
of data, a [Method View] for displaying parameters in method files,
a [Chromatogram View] for displaying chromatograms and sample
information, and a [Calibration Curve/Spectrum View] for displaying
the calibration curves and spectra for compounds.
By editing a single method file, the data processing parameters in
that method can be used to perform quantitative calculations on
multiple sets of data.
Quantitative calculation results for up to 1,024 data files acquired
using the same method file can be collectively checked.
LabSolut
LabSolutions LCMS is workstation software used for LCMS system
control and data processing.
LabSolutions LCMS is operated in the same manner as LCsolution,
GCsolution, and GCMSsolution, which means even an inexperi-
enced operator can do everything from making instrument tuning to
setting analytical conditions, viewing or analyzing data, and prepar-
ing reports easily.
The mass spectrometer can be operated in the same manner as ab-
sorption or fluorescence detectors.
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Open Solution
Open Solution is open access software for LCMS-2020 systems. It
allows using Internet Explorer to confirm analytical results or output
reports from any computer on the network. Open Solution provides
a simple user interface that does not require detailed knowledge
about analytical operations.
Start analyses in only three steps. Simply log into Open Solution
(Step 1), specify the minimum required settings, such as registering
samples and specifying the analytical method, and place the vial in
the specified position (Step 2). Then click the start button (Step 3).
Data can be viewed and analytical instrument status monitored
from a separate office. When an analysis is finished, an email is
automatically sent to pre-registered email addresses. This email
includes a web address for viewing the data, where analyticalresults can be easily confirmed and printed.
Laboratory
Office
Internet Explorer Internet Explorer Internet Explorer
Internet Explorer
Open Solution(Web server)Internet Explorer
LCMSsolution
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Software LCMS-IT-TOF
14
LCMSsolution
Data Acquisition
LCMSsolution not only allows tuning instrument parameters, but it
also enables easily setting mode-specific analytical conditions for a
wide variety of measurement modes.
An assistant bar ensures that even inexperienced users can navigate
settings and operations to perform analyses easily.
Parameters for the Mass Spectrometer can be specified in manual,
auto, or direct event event. Parameters for the liquid chromatograph
can be specified in a simple or detailed mode.
These allow using a wide range of analytical conditions.
Data Processing
Data processing function analyzes the high-throughput and high-ac-
curacy data obtained from the LCMS-IT-TOF system with minimal
stress to the operation and quickly provides the necessary informa-
tion.
The data browser feature allows loading and viewing up to 64 sets
of data at the same time.
Files can be managed using intuitive operations.
The quantitation browser enables simultaneously processing quanti-
tation results from multiple sets of data acquired using the same
method.
A wide selection of identification and quantitative processing func-
tions help to shorten the time for data analysis operations.
LCMSsolution is workstation software used for LCMS-IT-TOF system
control and data processing.
Because it is designed on the basis of sample concept of the work-
stations for other chromatograph products, it can be operated in the
same manner as LC, GC and GCMS. Furthermore, it ensures users
can use its functionality efficiently, such as auto-tuning the entire
system and automatic MS/MS functionality, even on more compli-
cated hybrid MS/MS systems.
s
s
s
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Formula Predictor
Formula Predictor is software used to predict the chemical composi-
tion formula of target peak.
It uses a proprietary method to efficiently narrow down the number
of candidates.
MetID Solution
This software compares data from samples before and after they
are metabolized to search for expected and unknown metabolites.
Protein Analysis Software
This software automates operations ranging from sample analysis
to protein identification.
Profi l ing Solution Ver.1.1
This data viewer enables processing multiple files at the same time.
It can be used to correct retention times and normalize mass
accuracy and signal intensity.
It also allows exporting data for use in commercial multivariate
analysis software.
Open Solution ComponentID
This is open-access software for LCMS-IT-TOF systems.
Because this software can be operated without any special detailed
knowledge, it eliminates the need for a specialized operator and
provides an environment where anyone can perform analyses easily.
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Software GCMS
16
GCMSsolution
GCMS Analysis Program
This is used to specify GCMS system configuration, MS tuning pa-
rameters, analytical conditions, and batch processing parameters for
continuous analyses.
It also displays a window for monitoring the system status, allowing
continuously monitoring the status of both the GC and MS units.
The display of usage count for consumables allows viewing estimat-
ed maintenance periods at a glance.
Flexible Report Creation Function
Report formats can be edited easily by put a given size of desired report elements at a target location and within a blank report window.
A variety of elements are available for including in reports, such as chromatograms, spectral search results, and quantitation results.
GCMSsolution is workstation software for the GCMS-QP2010 series
and GCMS-TQ8030.
It uses One-Window technology to display information in a layout
optimized to accurately and quickly acquire data and perform quali-
tative and quantitative analyses.
Preview Print
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GC/MS Method Package Ver. 2 forResidual Pesticides in Foods
Compound Composer DatabaseSoftware for Simultaneous Analysis
This package contains method files for quantitative analysis of 542
pesticides.
These methods include analytical parameters optimized for residual
pesticides in food. It also attach a glass insert suited to pesticide
analysis and specifies which columns to use, which eliminates any
doubt about setting analytical conditions or selecting parts.
This database includes information registered for 942 environmen-
tal pollutant compounds.
This enables identifying and estimating the concentration of
environmental pollutants, residual pesticides, and other substances
without using standard samples.
MS spectra, retention indexes, CAS number, compound name,
molecular formula of 3,000 flavor and fragrance compounds are
included. By utilizing both MS spectrum and retention index, high
accurate identification results can be provided.
GC/MS Forensic Toxicological Database
This database includes 1,011 mass spectra for 502 components
including their free bases and TMS and TFA derivatives, that are
necessary for forensic analysis, such as drugs of abuse, psychotropic
drugs, general drugs, and pesticides.
For components often linked to poisoning, quantitative values can
be estimated without using standard samples.
Other Libraries
Pesticide Library Ver. 3 for Foods
Mass spectra for 578 pesticides measured using electron ionization (EI) and
383 pesticides measured using negative chemical ionization (NCI).
NIST Library
This library contains 243,893 spectra for 212,961 general compounds.
Wiley Library (9th edition)
This library contains about 662,000 spectra for about 592,000 general
compounds.
Drug Library
This library contains spectra for 7,840 compounds including drugs, toxins,
pesticides, and environmental pollutants.
It includes information on.
VOC Analysis Software
This software includes a library for 74 volatile organic compounds.
GC/MS Metabolite Component Database(amino acids, fatty acids, and organic acids)
Flavor & Fragrance Natural & SyntheticCompounds GCMS library Ver. 2 (FFNSC 2)
n-alkaneanalysis data
Masses,calibrationcurves,spectra
Masses, calibration curves,spectra Predictedretention times(target compounds)
Retention times(target compoundsn-alkane) GCMSsolution
method
Database
Compound Composer
Index
Handbook
This database includes retention indices and mass spectra for 311
metabolites (amino acids, fatty acids, and organic acids).
It also includes method files with optimized sample and data
analysis settings, reducing the effort required for determining
analytical conditions and postrun analyses.The measured spectrum (retention index 1090) andthe spectra of compounds with a high score runninga library search
Measured massspectrum
Candidate 1(Similarity : 95)
Candidate 2(Similarity : 95)
Simple library search results
Result after filtering with the retention index(retention index allowance: 10)
Searching both the MS spectrum andretention index enhances reliability ofidentification.
Compound
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Software AXIMA
18
LAUNCHPADTM
Data Acquisition
This software is intuitive and easy to understand, with features such
as a CCD window for monitoring the laser light irradiation status
and a window that indicates the instrument status.
This makes the MALDI-TOF MS system easy to use, even for first-
time users.
An Autoquality function enables automatically optimizing parame-
ters during measurements to keep the quality of mass spectra data
acquired by automatic measurements.
Data Analysis
The peak processing function can select the several type of settings
window from a drop-down list, ranging from a simple settings
window to a detailed settings window, based on the user experi-
ence level.
Seamless integration with many optional software programs en-
sures smooth data analysis.
Measurement data can be exported in a variety of formats to allow
further analysis using third-party software. Batch processing is also
possible.
Protein identification optional software can perform from MALDI-
MS to MS/MS analysis, Mascot search, automatically.
LAUNCHPADTM is workstation software for controlling and process-
ing data from MALDI-TOF MS (AXIMA series) systems.
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Po lymersSoftware for MicroorganismIdent i f i cat ion System
This software is used to analyze not only homopolymers, but also
complicated copolymer compounds as well.
This software identifies microorganisms based by peak pattern
matching.
This software uses automatically analyze sample fractions spots on
a MALDI sample plate, which are separated by HPLC and loaded by
spotting system (AccuSpot).
MALDI MS Imaging Software
This software is used for MS imaging.
It is especially useful for measuring the distribution of new drugs
and metabolite products on tissue specimens.
Software forAccurate Glycan Analyzer 2LC-MALDI
This software is used to identify the structure of glycans.
Used in combination with an AXIMA Resonance system, it allows
identifying glycan structures with high precision.
4000 6000 8000 10000 12000 14000
7271.93
7707.16
8325.38
7333.07
9064.89
6255.85
9738.82
11183.73
10298.41
5382.30
4365.97
10692.83
13001.25
13803.27
Escherichia coli NBRC 3972%Int.
0
10
20
30
40
50
60
70
80
90
100
6601.17
5257.39
13670.54
5819.04
11144.40
9210.48
4522.16
7429.52
13878.63
11636.03
5464.66
7994.51
10379.52
10007.47
12907.95
m/z
%Int.
0
10
20
30
40
50
60
70
80
90
100
Bacillus subtilis NBRC 3134
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Systems
GCMS
Headspace Analysis SystemHeadspace analysis systems are used for qualitative and quantita-
tive analysis of substances such as flavorings in foods, odors in
chemical products, volatile organic compounds (VOCs) in public
drinking water, environmental water, or waste water, and residual
solvents in pharmaceuticals.
Purge & Trap Analysis SystemPurge and trap analysis systems are used to perform highly sensi-
tive measurements of VOCs or moldy odor-causing substances in
public drinking water, rivers, groundwater, and so on.
LCMS
LCMS-2020 Preparative System
This high-throughput preparative purification system is made pos-
sible by combining LCMSsolution with an instrument control solu-
tion capable of controlling the Gilson 215 Liquid Handler and IFC
PAL liquid handler from CTC Analytics.
2-Dimensional LC/L CMS-IT-TOF System
Co-Sense impurit ies LCMS-IT-TOF is an LC-MS system with
column-switching technology that is designed specifically for ana-
lyzing impurities.
Existing HPLC methods, such as those using phosphate buffer
solutions or ion pair reagents, are used for the fist dimension to
identify peaks required for structural analysis. A mobile phasesuited to LC-MS is used to separate components in the second
dimension before introduction to the LC-MS system.
Pyrolysis SystemThis system thermally decomposes polymer materials, such as plas-
tics, rubbers and resins, over 500 C and analyzes the resulting
pyrolysates with GC/MS.
It is used for structural analysis of polymer compounds, such as
plastics and rubbers.
Thermal Desorption SystemThis system prepares samples for introduction into a GS-MS system
by using thermal desorption to decompose volatile organic com-
pounds collected in a tube filled with adsorbent material.
Samples can also be placed directly in the tube and heated to ana-
lyze the evolved gases.
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Solid Phase Microextraction (SPME) SystemSolid phase microextraction (SPME) enables the analysis of organic
substances with high sensitivity by first concentrating organic sub-
stances in a water or gas phase onto SPME fibers, then desorbing
the substances in the GC injection unit.
Using an AOC-5000 Plus autosampler enables automating the
entire process and ensuring good reproducibility.
GC GC-MS SystemThis system separates components using two columns with differ-
ent polarity.
Unlike multi-dimensional analysis, this system provides compre-
hensive 2-dimensional separation across the entire chromatogram
by repeatedly injecting samples into the second column in an
extremely short time.
AXIMA
SEC-MALDI (LC-MALDI) System
The SEC-MALDI system first separates samples into their compo-
nents by size exclusion chromatography (SEC), then measures the
components using MALDI-TOF MS. This is especially useful for
analyzing mixtures containing multiple components, such as syn-
thetic polymers.
CHIP-1000/MALDI Imaging System
The CHIP-1000/MALDI imaging system is new technology that
uses MALDI-TOF mass spectrometry to directly measure biological
molecules and metabolites on tissue specimens, without sample
extraction or labeling. The system displays the 2-dimensional
distribution of the targeted biological molecules, based on their
positional information and the signal intensities of detected ions.
Direct Sample Inject ion SystemDirect sample injection is a method of bypassing the gas chromato-
graph (GC) and injecting samples directly into the ion source.
This is especially suited to analyzing non-volatile compounds or ther-
mally unstable compounds, which are difficult to analyze in a GC
unit.
Multifunct ional Sample Inject ion SystemThe OPTIC-4 is a GC injection port that enables using various
GC/MS sample injection modes, such as high volume injection,
injection port derivativization, thermal desorption, or DMI (difficult
matrix introduction).
Used in combination with an AOC-5000 Plus autosampler, inserts
can be replaced automatically to increase productivity during mul-
tianalyte analysis.
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Applications
LCMS-8040/8030
Biomarker Discovery Using LCMS-IT-TOF
Quantitat ive and Qualitat ive Analysis of Plant Hormone Metabolites
LCMS-IT-TOF
Low-molecular-weight compounds in biological
organisms, such as endogenous metabolites in
blood and tissue, are remarkable as biomarker
candidates. An example of using LCMS-IT-TOF
to discover biomarkers in blood plasma from a
type II diabetes model rat (Zucker rat) is shown
below.
After pretreatment, samples were analyzed
using LCMS- I T-TOF. Then the dif ferences
between the groups of normal and type I I
diabetes model rats were detected by primary
component analysis using multivariate analysis
software.
LC/MS/MS systems are an essential tool for quantitative and
qualitative analysis of bioactive substances, which only exist
in small amounts in organisms. An example of using
LC/MS/MS to analyze metabolites of the plant hormone
indole-3-acetic acid (IAA) is shown. All 7 types of IAA
metabolites can be detected by MRM measurement from 1
nM, which allowed creating a calibration curve from 1 to
1000 nM.
In addition, all seven metabolite types were detected in a
measurement of a rice root sample doped 10 M IAA.
Formula Prediction Example
Metabolite Array
Mass Chromatogram and MS andMS/MS Spectra for Components that Varied
Primary Component Analysis Results
Type II diabetes model rat Normal rat
MRM Chromatogram of Metabolitesin Rice Root Sample Doped 10 M IAA
Concentration of Metabolitesin Rice Root SampleDoped 10 M IAA
0
1.0
2.0
3.0
4.0
1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 min
Area (10,000,000)
1:IAA-Asp2:OxlAA (x60)3:DiOxlAA (x35)4:DiOxIAA-Asp (x4)5:DiOxIAA-Glu (x30)6:ICA-Glc (x130)7:OxlAA-Glc (x3600)
Structural Formula of 7 Types of IAA Metabolites
(291>130, posi ti ve ) (192>146, posi ti ve ) (208>146, posi ti ve ) (323>146, posi ti ve )
IAA-Asp OxIAA DiOxIAA DiOxIAA-Asp
(337>146, positive)
DiOxIAA-Glu
(322>89, negative)
ICA-Glc
(352>190, negative)
OxIAA-Glc
N
H
NH
O
COOH
COOH
N
H
O
COOH
N
H
O
HOCOOH
N
H
NH
O
COOH
COOH
HO
O
NH
NH
O
COOH
COOH
HO
ONH
O
O
HO
HO
O
OH
OH
NH
O
HO
O
O
HO
HO
O
OH
OH
Calibration Curve of ICA-Glc
0
0.5
1.0
0 250 500 750 Conc.
Area(100,000)
MRM Chromatogram of ICA-Glc
MRM Chromatogram of DiOxIAA
Compound
IAA-Asp
OxIAA
DiOxIAA
DiOxIAA-Asp
DiOxIAA-Glu
ICA-Glc
OxIAA-Glc
Conc. (nmol/L)
781
5.31
17.1
156
11.9
16.4
1.60
322/89
(Negative)
208/146(povitive)
Mass chromatogram
MS spectrum MS2 spectrum
Precursor ion
(Type II diabetes model rat)
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AXIMA
Analysis of Amino, Organic, and Fatty Acids Using GC/MS Metabolite Component Database
Identification of Glycan Structures Using the Accurate Glycan Analyzer and AXIMA Resonance
GCMS
GC-MS systems are often used in metabolomic and biochemical diagnostic research fields to measure amino acids, organic acids, or
fatty acids in urine or blood. Shimadzu worked jointly with the Shimane University Faculty of Medicine to develop a GC/MS Metabolite
Component Database, containing information on over 300 types of metabolites and other substances (amino acids, organic acids, and
fatty acids). The figures below show results from using this database to analyze fats and fatty acids in human blood serum and show
results from simultaneous analysis of organic acid, amino acid, saccharide, and other metabolites in canine cerebral fluid, conducted
jointly with Osaka Prefecture University Graduate School of L ife and Environmental Sciences associate professor Shigeo Takenaka.
Since many proteins are modified by glycans, the glycans to which they are bonded can have a significant influence on protein function.
The structure of multiple branched molecules, such as glycans, cannot be determined from simple mass spectra, but using MS n analysis
allows identifying different structures of even glycans with identical masses. In this case, by following software instructions up to MS 3
analysis, the system was able to distinguish between the structures of two types of pyridylamino derivatives of N-glycans with identical
masses (m/z1725) that differed only in the position of glucose bonds on non-reducing terminals.
Total Ion Current Chromatogram (TIC) of TMSs in Canine Cerebral Fluid
Component numbers correspond to serial numbers in the GC/MS Metabolite Component Database.
Total Ion Current Chromatogram (TIC) of Methyl Fatty Acids
in Blood Serum
Mass Spectra MS/MS and MS3 Spectra Search Results Based on MS3 Spectra
0
100
200 400 600 800 1000 1200 1400 1600
m/z
200 400 600 800 1000 1200m/z
128042
1707.62
1280.42
915.29
1077.33712.20
1725.64
915.30
712.21
1077.34
550.14388.08
0
100
300 500 700 900 1100 1300 1500 1700
300 500 700 900 1100 1300m/z
0
100
%Int.
m/z
1280.45
915.301342.49
712.22 1077.32
%Int.
0
20
40
60
80
100%Int.
Fraction 2)1725.63
1725.63
m/z
1 690 1 700 1 710 1 720 1 730 1 740 1 75 0 1 760 1 77 0 1 780
0
20
40
60
80
100%Int.
Fraction 4)
m/z
1690 1700 1710 1720 1730 1740 1750 1760 1770 1780
1570.91
1725.71
1707.62MS/MS
MS3
MS3
388.10 509.12
712.19
915.31
1077.36
1280.45
MS/MS%Int.
0
100
%Int.
15.0 20.0 25.0 30.0 35.0 40.0 45.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
4.5
5.0
TIC
1 23
4
5
6
7
8
9
1011
12
13
14
15
16
17
18
19
20
21
22
23
2425
26
27
28
293031
32
33
34
35
3637
38
39
40
(x1,000,000)
10.0 15.0 20.0 25.0 30.0 35.0 40.0 45.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
1
4
7
8
12
15
20
21
26
29
31
3840
44
45
47
5056
5859
606368
707680
86
87
94
109
114116118122
135138
143
147
164
175
179
180181
182
183
184
185
186187
188
(x10,000,000)TIC
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Application
LCMS-8080
LCMS-IT-TOF
Two-dimensional LC/LCMS-IT-TOF systems can use unmodified HPLC purity test conditions. The first dimension separates impurities into
fractions in the fraction loop, then the fractioned impurities are injected into the second dimension LCMS system. The UV chromatogram in
Fig. 1 was created by using a 2-dimensional LC/LCMS-IT-TOF system to measure atorvastatin hydrates, which were added to the Japanese
Pharmacopoeia 16th revision.
Nineteen impurity peaks were detected in measurements, with 10 impurities having an area that is 0.1 % or more of primary components.
LCMS-8080 CYP cocktail assay: Reagents
This assay is standard method for checking toxicity and safety of drug candidates. P450 enzymes metabolizes toxin. The inhibition of drug
candidates is investigated by mixing substrates, P450 and drug and react enzyme.
The mixture of 5 substrates were metabolized in human liver microsome (=P450 enzyme) and then metabolites were quantified by LCMS-8080.
All five metabolites were successfully quantified even though their actual concentration ranging from 0.9 to 900nM.
The results with polarity switching experiment did not pale against the results with dedicated polarity.
The 20 msec polarity switching capability helps researchers need to grab the ultra high sensitivity and data quality.
Of the 19 impurities, impurity 2 has the smallest area value. This area was only 0.013 % the area of
primary components. A UV chromatogram, mass chromatogram, and mass spectra of impurity 2
measured using a 2-dimensional LC/LCMS-IT-TOF system is shown to the left.
Fig. 2 shows an overlay of UV chromatograms from the 2-dimensional LC/LCMS-IT-TOF system. The
impurities can be identified by comparing peaks to blank sample results. The mass spectra in Fig. 3
were integrated for the elution range for impurity 2.
A molecular mass of 573 is observed in the ESI- spectrum. This pre-
sumably corresponds to impurity 2, which has a molecular weight of
574. The 597 value in the ESI+ spectrum is a Na adduct ion. Even
though the impurity concentration was a trace 0.013 %, a mass spec-
trum with good sensitivity was obtained.
Fig. 1 First Dimension HPLC UV Chromatogram (254 nm)
Fig. 3 Mass Spectra of Impurity 2
Fig. 2 Second Dimension HPLCUV Chromatogram (254 nm)
0 10 20 30 40 50 60 70 min
0.0
0.5
1.0
1.5
mAU (x10)254nm,4nm (1.00)
Conc.0.013%
Impurity 2mpurity 2Impurity 2mpurity 2
4.25 4.50 4.75 5.00 5.25 5.50 min
3.0
4.0
5.0
6.0
uV (x100)
Sample
Blank
500 550 600 650 m/z0.0
1.0
2.0 573.2400 MS1 spectrumnegative
Inten. (x1,000,000)
500 550 600 650 m/z0.0
1.0
2.0
Inten. (x1,000,000)
557.2470
597.2381
613.2161
MS1 spectrumpositive
2-Dimensional LC/LCMS-IT-TOF System Capable of Using Mobile Phase Conditions Not Suited to MS analysis
Hydroxy tolbutamide (-)285.0>186.0
Oxidized nifedipine (+)345.0>284.0
(+/-)-4-Hydorxy mephenytoin (+)235.0>150.2
1-Hydroxy bufuralol (+)278.2>186.0
Resorufin (+)214.0>186.0
Substrates
Resorufin ethyl ether
Bufuralol hydrochloride
(S)-Mephenytoin
Nifedipine
Tolbutamide
Metabolites/Products
Resorufin
1-Hydroxy bufuralol
(+/-)-4-Hydroxy mephenytoin
Oxidized nifedipine
Hydroxy tolbutamide
P450 Enzyme
CYP 1A2
CYP 2D6
CYP 2C19
CYP 3A4
CYP 2C9
LOD / nM
0.01
0.21
0.37
0.002
0.003
LOQ / nM
0.6
0.6
0.6
0.6
0.6
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MALDI-TOF MS
Analysis of Potential Genotoxic Impurit ies in Active Pharmaceutical Ingredients Using GCMS
GCMS
During the process of synthesizing active pharmaceutical ingredients, methanesulfonic acid (mesylate), benzenesufonic acid
(besylate), andp-toluenesulfonic acid (tosylate) can generate sulfonic acid esters as a reaction by-product. These compounds are
known to be potential genotoxic impurities (PGIs), which is a major concern to pharmaceutical manufacturers. Results from analyz-
ing sulfonic acid ester PGIs are shown below.
Total Ion Current Chromatogram
Structural Formula of Sulfonic Acid Esters
Ester methanesulfonate
Esterbenzenesulfonate
Ester-toluensulfonate
R: alkane
2.5 5.0 7.5 10.0 12.5
1.0
2.0
3.0
4.0
12
3
4
5 67
8
9
10 1112
TIC
(x1,000,000)
p
1 Methyl methanesulfonate2 Ethyl methanesulfonate3 Isopropyl methanesulfonate4 n-propyl methanesulfonate5 Methyl benzenesulfonate6 Ethyl benzenesulfonate
7 Methyl p-toluensulfonate8 Ethyl p-toluensulfonate9 Isopropyl p-toluensulfonate
10 Butyl benzenesulfonate11 n-propyl p-toluensulfonate12 Butyl p-toluensulfonate
ID Retention time Retention timeCompound name Compound nameID
3.0473.8644.2684.9858.6779.278
9.80110.34510.53610.88511.07111.828
MALDI-TOF MS imaging is a revolutionary new technology that provides images showing the distribution of molecules in biological tissue,
based on the signal intensities and masses of ions detected with a mass spectrometer. Therefore, it is possible to investigate the presence
and localization of drugs administered to animals, or their metabolic products, in tissue sections. It is expected to apply drug delivery and
pharmacokinetics research.
An ion at m/z327, which corresponds to
the mass of clozapine, is detected of
mass spectra on brain tissue section. The
ion was confirmed to be clozapine from
MS/MS analysis results. A mass image of
the detected clozapine (figure (c) on the
left) shows that clozapine is detected in
a variety of locations throughout the
brain t issue section, but it is strongly
de tected espec ia l l y in the ce rebra l
cortex.
In contrast, the distribution of demethyl-
ated clozapine differs from clozapine
(figure (d) on the left).
Pharmacokinetic Applications (mass imaging of brain tissue sections)
(a) Diagram of Dissected Rat Brain Tissue
(c) Mass Image of Clozapine (m/z327)
Ion intensity scale:
(d) Mass Image of Demethylated Clozapine (m/z313)
(b) Rat Brain Tissue Section(optical microscope image with H&E staining)
1 Cerebral cortex2 Cerebellum
3 Midbrain4 Fornix5 Thalamus6 Septum
7 Olfac tory bulb8 Pons
9 Medulla oblongata10 Hypothalamus11 Spinal cord12 Pituitary gland
12 3 4
5 6 7
89 1012
11
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Food Safety
LCMS-8030
Analysis of Veterinary Drugs Using Method Packages
As concern grows for food safety and the ecology, the number of substances regulated to protect our lifestyles continues to increase.
Consequently, there is now an increased needs for an easier inspection method and faster multiple components simultaneous analysis.
Therefore, more LC/MS/MS systems are being utilized in recent years, due to sample pretreatment requirements that can be made
shorter than using GC/MS systems.
Using an LC/MS/MS Method Package allows starting quantitative analysis quickly by simply confirming separation parameters, without
having to optimize MS parameters for each compound required before starting LC/MS/MS analysis. Each type of method package
includes simultaneous analysis method files, a list of MRM transitions, and report templates. Measurement methods can be completed
by simply selecting text files for necessary components from the list of MRM transitions and correcting retention times by analyzing a
standard sample.
Multi-class pesticides analysis in vegetable using ultra fast LC/MS/MS and GC/MS/MS
Many regulatory authorities have established multi-class residual pesticides methods for the analysis of vegetables, fruits
and other food stuffs. There is, however no global agreement on the provision of a target list of pesticides and this presents
a risk with products moving between different regulatory requirements. In order to eliminate this risk, food safety laborato-
ries need to ideally screen as many compounds as possible in a single run which may reach maximum residual limits (MRL);
typically 10 ppb in food matrices. In this study, we report the application of ultra-fast 5 msec MRM with 15 msec polarity
switching for the analysis of 138 pesticides in vegetable matrices (72 and 66 compounds measured by LC-QqQ and GC-QqQ
in the European Union Reference Laboratory (EURL) method). Approximately 90% of pesticides represented good recover-
ies in the range of 70-120% in all studied matrices.
LCMS-8040 / GCMS-TQ8030
Method Package (MS Parameters)for Veterinary Drugs
Method Package(LC Parameters) for Veterinary Drugs
MRM Chromatograms of Veterinary Drugs
1.0(1,000,000)
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0.05.0 10.0 15.0 20.0 25.0 30.0 35.0 min
HPLC
Column
Mobile Phase A
Mobile Phase B
Gradient Program
Flow Rate
Column Temperature
Shim-pack HR-ODS
(3.0 mmI.D. x 150 mmL., 3 m)
0.1% Formic acid - water
Acetonitrile
1 %B (0 min) - 100 %B (35-40 min)
- 1 %B (40.01 - 50 min)
0.4 mL / min
40C
Compounds for LC-QqQ Compounds for GC-QqQ
1-1000 ppbr2=0.9999
S/N 381 ppb
S/N 821 ppb
S/N 731 ppb
S/N 731 ppb
1-1000 ppbr2=0.9992
1-1000 ppbr2=0.9999
1-1000 ppbr2=0.9996
0 500 Conc.0.0
1.0
2.0
3.0
4.0
5.0
6.0
7.0
8.0
9.0
Areax10,000,000
Azoxystrobin Carbofuran Ethion Methidathion
0 500 Conc.
0.00
0.25
0.50
0.75
1.00Areax100,000,000
0 500 Conc.0.0
2.5
5.0
7.5
Areax10,000,000
0 500 Conc.0.0
2.5
5.0
7.5
Areax10,000,000
5.0 6.0
0.0
0.5
1.0
1.5
2.0x100,000
0.00
0.25
0.50
0.75
1.00
1.25
1.50
1.75
2.00x100,000
9.0 10.0 6.0 7.0
0.00
0.25
0.50
0.75
1.00
1.25
1.50
1.75
x100,000
6.0 7.0
0.00
0.25
0.50
0.75
1.00
1.25
1.50
1.75
2.00x100,000
1 ppb
5 ppb
10 ppb
Azoxystrobin
5 ppb standards spiked
Matrix blank
ClothianidinImidacloprid
Azoxystrobin
8.19 ppb
3.77 ppb
5 ppm
Imidacloprid
8.99 ppb
3.19 ppb
3 ppm
Clothianidin
25.78 ppb
21.39 ppb
15 ppm
Fludioxonil
556.58 ppb
550.92 ppb
10 ppm
5 ppb standards spiked
Matrix blank
MRLJapan
Fludioxonil
6.5 7 .0 7 .5
0
50000
100000
150000
200000
250000
300000
3.5 4.0 4.5
0
10000
20000
30000
40000
50000
60000
70000
80000
3.5 4.0 4.5
0
2500
5000
7500
10000
12500
15000
17500
20000
6.0 6.5 7.0
0
25000
50000
75000
100000
125000
150000
4MRM4MRM5 ppb
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AXIMA
GCMS
Analys is of Res idua l Pest ic ides in Food Us ing Twin L ine-GC/MS
The fastest and easiest microorganism identification by MALDI-TOFMS
By using a twin line system, two columns can be installed in a GC-MS. Switching between the columns is accomplished simply by changing
settings. To analyze pesticides in foods, two columns with different types of solid phases were installed using the twin lines. By comparing
the results obtained from each column, reliability can be increased for both quantitative and qualitative analysis. In particular, if a pesticide
overlaps with an impurity, in some cases the second column enables separation with a different type of solid phase. Therefore, comparing
data from two columns makes data analysis easier and improves reliability.
When MALDI-MS spectra are measured directly on microorganism like bacteria, mainly several dozens of ribosome proteins are detected. MS
spectrum pattern is dependent on microorganism species, because the amino acid sequence of ribosome protein is different each species.
By storing those MS spectra in database just for MALDI-TOFMS and identification, three steps microorganism ID are enabled without compli-
cated sample preparation. High throughput analysis, a thousand sample run per day, is capable 1). By compiling many data, which are
acquired with varying strains and culture conditions, as a mass spectrum of a species in database, incorrect rate can be reduced and microor-
ganism ID can be stable. Figure 2 shows identification results of Trichophyton rubrum isolates.
Total Ion Chromatograms Using Columns with Different Types of Solid Phase (1 g/mL of 97 types of pesticides)
Rtx-5MS Rtx-OPPesticides2
5.0 7.5 10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5
0.5
1.0
1.5
2.0 TIC
(x10,000,000)
5.0 7.5 10.0 12.5 15.0 17.5 20.0 22.5 25.0 27.5
0.5
1.0
1.5
2.0
2.5
TIC
(x10,000,000)
Identification of unknown samples: matching mass
fingerprints to database
1) Time for measurement and identification is dependent on measurement parameters and sample condition.
Schematic Overview of Identification of Microorganisms
Using MALDI-TOF MS
1.Sample preparation
Bacterial cells spotted on
MALDI sample plate and
mixed with matrix reagent
MS fingerprints of bacterial
samples are automatically
acquired using MALDI-TOF MS
Matching fingerprints
of the samples to database
Upper: MS spectrum of Trychophyton rubrum in Database Middle and
Lower: Mass spectrum of two clinical isolates .
Both isolates were identified as Trichophyton rubrum.
2.Mass analysis 3.Matching fingerprint
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Food ingredients alalysis
LCMS-8040 / LCMS-8030
Analysis of Geniposidic Acid and Chlorogenic Acid in Tochu Tea
LCMS-8040 / LCMS-8030
A B
2.0 3.0 4.0 min min
0
250
500
750
1000
1250
1500
1750
2000373.00>123.30(-)
Ge
niposidicacid/3.4
51
6.0 7.0 8.0 9.0
0
2500
5000
7500
10000
12500
15000
17500
20000
22500
25000
27500
30000 353.00>191.20(-)
Chlorogenicacid/7.6
22
Analysis of Water Soluble VitaminsOn August 24, 2007, the U.S. Food and Drug Administration (FDA) published cGMP (Current Good Manufacturing Practice) in Manu-
facturing, Packaging, Labeling, or Holding Operations for Dietary Supplements, 21 CFR (Code of Federal Regulations) Part 111. This
regulation mandates testing the ingredients in supplements. The following shows an example of using LC/MS/MS to quantitatively
analyze water soluble vitamins in a commercial dietary supplement. Nine water soluble vitamins were measured with good separation
and sensitivity. In addition, each ingredient was successfully quantitated in a supplement extract solution without being affected by
contaminant components. Quantitation results are shown below.
Tochu tea, made from the leaves of tochu (Eucommia ulmoides), is one of the five most popular Chinese herbal medicines. Tochu tea
is rich in the iridoids geniposidic acid and chlorogenic acid (3-caffeoylquinic acid), and the antihypertensive effects of geniposidic acid
is well known. LC/MS has been employed in recent years to analyze the polyphenols in these plant extracts. MRM chromatograms of
geniposidic acid and chlorogenic acid in the 1,000 to 1 diluted tochu tea is shown (Fig. 1). Analysis was accomplished without signifi-
cant interference from impurity components. The 1,000 to 1 dilution of tochu tea contained approximately 600 to 700 ppb genipo-
sidic acid and chlorogenic acid.
MRM Chromatograms
of Water Soluble Vitamins
Calibration Curves
of Water Soluble Vitamins
MRM Chromatograms and Quantitation Results for
Commercial Supplement Extract Solution
MRM Chromatograms of Geniposidic Acid (A) and Chlorogenic Acid (B) in Tochu Tea
1:265.10>122.10(+)(0.80)
2:170.10>152.20(+)(0.50)
3:124.20>80.0(+)(5.00)
4:123.10>80.0(+)(0.60)
5:220.10>90.00(+)(1.60)
6:678.55>146.80(+)(9.00)
7:377.20>242.80(+)(10.00)
8:245.10>227.10(+)(0.80)
9:440.20>295.10(+)(10.00)
Thiamin
Pyridoxine
Nicotinicacid
Nicotinamide
Pantothenic acid
Cyanocobalamin
RiboflavinBiotin
Folicacid
0
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 min
500000
1000000
1500000
2000000
Thiamin
Cyanocobalamin Riboflavin
Pyridoxine
0 250
Area (x100,000)
Area (x100,000) Area (x10,000)
Area (x1,000,000)
0.5500 ng/mLR2 = 0.9999
5010,000 ng/mLR2 = 0.9992
1500 ng/mLR2 = 0.9993
101,000 ng/mLR2 = 0.9999
7.5
5.0
2.5
0.0
Conc. 0 250 Conc.
1.00
0.75
0.50
0.25
0.00
4.0
3.0
2.0
1.0
0.0
2.0
1.0
1.5
0.5
0.0
0 5000 Conc. 0 500 Conc.
Thiamin PyridoxineArea (x100,000) Area (x100,000)
Area (x100,000)Nicotinamide
0
0.5
1.0
1.5
1.50 2.00 2.50 min
15.6 mg
0
1.0
2.0
2.50 3.00 3.50 min
11.0 mg
0
1.0
2.0
3.0
4.0 43.4 mg
4.00 5.00 min
Compound
Thiamin
Pyridoxine
Nicotinic acid
Nicotinamide
Pantothenic acid
Cyanocobalamin
Riboflavin
Biotin
Folic acid
Quantitation Results (forabout10 tablets)
15.6 mg
11.0 mg
0 mg
43.4 mg
20.6 mg
23.3 g
6 mg
35.6 g
218.4 g
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GCMS
LCMS-2020
DART (Direct Analysis in Real Time) is the atmospheric pressure
ionization method, which is easy and useful for analyzing the
molecules in food without pretreatment. DART ionizes multi-
component in a moment and LCMS-2020/8030/8040 ultra fast
polarity switching and ultra fast scanning function allows mul-
ticomponent direct analysis in food. This data is the analysis
results of soy-source and fish source in different producing
district and raw material, and this shows the difference of spec-
tra pattern owing to amino acid balance in each raw material.
GCGC is state-of-the-art chromatography technology that involves directly connecting two different columns together to achieve
high separation levels. GC Image was used to create two-dimensional results from analyzing diesel fuel using a GCGC-MS system,
as shown to the left. A column with high polarity was used for the second column, which enabled separating aromatic hydrocar-
bons, which tend to overlap with paraffins. These can be detected as a blob distribution pattern that reflects the compound struc-
ture.
Componential Analysis Using DART-MS of Ultra-Fast Polarity Switching
0.0
1.0
2.0
3.0
Inten.(x100,000)
115.75
228.80137.80 252.8069.80
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
0.0
1.0
2.0
Inten.(x100,000)
115.75
230.80
198.75146.7569.85
0.0
0.5
1.0
Inten.(x100,000)
115.75
226.80
146.80 196.80
69.75
0.0
0.5
1.0
Inten.(x100,000)
111.75226.80
88.80
71.85 196.85
240.85
0.0
0.5
1.0
1.5
Inten.(x100,000)
113.75 226.80
172.8059.85
259.7583.80 199.80 449.95
Positive
0.0
2.5
Inten.(x100,000)
187.10
217.10128.10
189.10
117.10164.10238.15
384.1089.1551.30
475.10
0.0
1.0
2.0
3.0
Inten.(x100,000)
217.10
187.10
128.15 189.10238.10 289.10164.05 384.20
51.25117.15
0.0
1.0
2.0Inten.(x100,000)
217.15
202.15128.15
236.10146.15
384.2051.55
117.10
0.0
1.0
2.0
3.0Inten.(x100,000)
217.10
202.20128.15 418.10
51.95 480.15
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
100 200 300 400 m/z
0.0
1.0
2.0
3.0
Inten.(x100,000)
128.15
164.10117.15
166.1089.15 257.1551.40
209.10 369.95
A
B
C
K
N
Negative
Analysis of Diesel Fuel Using GCGC-MS
2-Dimensional Image of GCGC-MS Analysis Results for Diesel Fuel
DART-SVP ion source and LCMS-2020 DART is a product of IonSense Inc. (http://www.ionsense.com/).
Analysis results of several kinds of soy-sourceand fish source by DART-MS
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Chemical
LCMS-8030
Analysis of Additives in Polymer Extract Solution Using LCMS-IT-TOF
Mass Chromatogram of Plastic Plate Extract by Synchronized Survey Scan
LCMS-IT-TOF
It is known that the additives added to polymer materials can vary even for identical types of products, depending on the grade or manufac-
turer. Therefore, identifying the additives in polymer materials provides important information for investigating the performance of competi-
tor products or improving one's own products.
Based on the formula (C28H52N2O4) predicted for peak A using Formula Predictor and accurate masses obtained from MS, MS/MS, and
MS/MS/MS analysis, peak A presumably corresponds to decanedoic acid bis (2,2,6,6-tetramethyl-4-piperidyl) ester.
Analyzing the additives in polymer materials is extremely important
for investigating the performance of different polymer materials
and for making product improvements. An example of measuring a
plastic plate extract using the ultrafast polarity switching, ultrafast
scanning performance, and Synchronized Survey Scan function
offered on the LCMS-8030 is shown.
Based on the detected masses and MS/MS spectra, it was
determined that the plastic plate contains Irganox 245, Tinuvin P,
and Cyanox 425. These results also suggest it contains other
additives as well.
UV Chromatogram and Mass Chromatogram
Peaks A, B, C, and E were detected using ESI+ ionization, whereas Peak D was detected using ESI-.
Mass Chromatogram of Plastic Plate Extract by
Synchronized Survey Scan
Mass Spectra of Peaks at an Elution Time of 2.82 Minutes
HPLC/UV
Mass chromatogram
A
B
C
D
E
(x1,000,000,000)
Detector A
0
Tinuvin P
Irganox 245
Cyanox 425
(100,000,000)
4.0
3.0
2.0
1.0
0.0 1.0 2.0 3.0 4.0 5.0 6.0 min
Q3 Scan TIC(+)
Q3 Scan TIC(-)
HO
O
OO
O
O
O
OHIrganox 245MW 586.7
250 500 m/z
Inten.(x1,000,000)
0.0
2.0
1.0
585.4
717.3
Q3 Scan (-)
0.0
2.0
3.0
1.0
250 500 m/z
234.6367.0
585.3
Inten.(x100,000)Product Ion Scan (-)
250 500 m/z
Inten.(x100,000)Product Ion Scan (-)
367.0233.3
149.3
82.9
41.5
0.0
1.0
0.5
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AXIMA
Analysis of Diesel Fuel Using GCGC-MS
Analysis of Polyethylene Terephthalate (PET) Oligomer Using SEC-MALDI
GCMS
GCGC is state-of-the-art chromatography
technology that involves directly connecting two
different types of columns together to achieve
high separation levels. GC Image was used to
create two-dimensional results from analyzing
diese l fue l us ing a GCGC-MS system, as
shown to the left. A high polarity capil lary
column was used for the second column sepa-
rated aromatic hydrocarbons, which tend to
overlap with paraffins. These can be detected as
a blob distr ibution pattern that reflects the
compound structure.
Soxhlet extraction or precipitation methods
are used to pretreat samples for oligomer
analysis, and HPLC, NMR, or MALDI-TOF
MS (particularly more recently) systems are
used for detection.
However, polymer materials are, by
definition, a mixture of multiple compo-
nents, which means small amounts of
components cannot be detected by simply
analyzing the extract with mass spectrom-
etry. Using this system, which combines
size exclusion chromatography (SEC) withMALDI-TOF MS, enables detailed oligomer
analysis.
An example of using this system to analyze
a recycled PET product is shown.
Compared to oligomers in standard PET
polymers, a relatively broader distribution
of molecular weights was obtained and
more linear type oligomers were detected
from the recycled item.
: -(m/n)-; linear oligomers
(m/n); cyclic oligomers
m; Number of terephthalic acid (TA) units
n; Number of ethylene glycol (EG) units
Legend
2-Dimensional Image of GCGC-MS Analysis Results for Diesel Fuel
Recycled PET (cleaning utensil)
Elution Time
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LCMS-8030
Screening Analysis of Golf Course Pesticides
Analys is of Carbamate Pest ic ides Us ing Prominence UFLC and LCMS-2020
LCMS-IT-TOF
Environmental
The LCMS-8030 was used to simultaneously analyze 21 of the pesti-
cide components subject to evaluation by LC/MS, as specified in the
Provisional Guidance Indicators for the Prevention of Water Pollution
from Pesticides Used in Golf Courses, published by Japan's Ministry
of the Environment on September 29, 2010.
Good linearity was obtained for all the components in the range of
0.5 to 100 g/L.
If multiple components need to be analyzed simultaneously, it may be difficult to achieve full separation using HPLC alone. The high
selectivity offered by mass spectrometers is especially useful in such cases. The figure below shows an example of results from analyz-
ing carbamate pesticides. Even at low 500 ppb concentrations, the mass spectrometer provided more than adequate detection sensitiv-
ity. Furthermore, high throughput can be achieved for processing multiple analytes by combining it with a UFLC system.
MRM Chromatogram of Golf Course Pesticides
Calibration Curves forRepresentative Golf Course Pesticides
0 50
3.0
2.0
1.0
0.0
Conc.
Acetamiprid
Area (x1,000,000)
0.5-100 g/LR2=0.9998
3.0
4.0
2.0
1.0
0.0
0 50 Conc.
0.5-100 g/LR2=0.9998
Area (x1,000,000)
Isoxathion
0
2.0
3.0
4.0
5.0
6.0
7.0
8.0
9.0
10.0
11.0
12.0
13.0
14.0
15.0
16.0
17.0
(1,000,000)
1.0
0.0 2.5 5.0 7.5 10.0 12.5 15.0 min
292.00>211.10 (+) Thiamethoxam
223.05>126.05 (+) Acetamiprid
435.05>182.00 (+) Harosulfuron-methyl
399.10>261.00 (+) Ethoxysulfuron
202.10>124.15 (+) Simazine
422.05>261.05 (+) Cyclosulfamuron
280.00>220.15 (+) Metalaxyl
404.10>372.05 (+) Azoxystrobin
270.05>119.10 (+) Mepronil
303.05>185.15 (+) Cumyluron
308.10>70.05 (+) Tebuconazole
342.00>69.10 (+) Propiconazole
305.05>169.15 (+) Diazinon
333.05>180.15 (+) Butamifos
314.00>105.05 (+) Isoxathion
329.05>125.10 (+) Pencycuron
346.05>278.15 (+) Triflumizole
376.05>190.20 (+) Oxaziclomefone
331.05>181.15 (+) Pyributicarb
254.10>228.05 () Propyzamide
396.10>213.10 () Bensulide
1: Aldicarb sulfoxide
2: Aldicarb sulfone
3: Oxamyl
4: Methomyl
5: Methiocarb sulfoxide
6: 3-OH Carbofuran
7: Methiocarb sulfone
8: Aldicarb
9: Bendiocarb10: Carbofuran
11: Carbaryl
12: Thiodicarb
13: Ethiofencarb
14: XMC
15: Pirimicarb
16: Isoprocarb
17: Trimethacarb
18: Fenobcarb
19: Methiocarb
20: Benfuracarb
1
2
8
10
11
13
2017
1918
14
15
3 4 5
6
7
9
16
12
207.00(60.47)
240.00(8.47)
237.00(14.56)
163.00(16.38)
242.00(8.49)
220.00(50.06)
239.00(1.20)
258.00(67.41)
222.00(3.94)
224.00(9.71)
208.00(6.66)
226.00(7.43)
202.00(27.56)
355.00(5.65)
180.00(9.38)
194.00(5.73)
411.00
TIC
(x10,000,000)
1.00
0.75
0.50
0.25
0.00
1.50 1.75 2.00 2.25 2.50 2.75 3.00 3.25 3.50 3.75 4.00 4.25 min
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ASMS
Measurement of Contaminants in River Water Using Compound Composer Database Software for Simultaneous Analysis
GCMS-TQ8030
Environmental analysis involves monitoring target compounds, but it is also important to verify the presence and approximate concentration
of non-target hazardous substances. Therefore, it is important to perform a simple and rapid screening process to analyze as many
applicable chemical substances as possible. Compound Composer Database Software for Simultaneous Analysis provides an easy way to
screen for hazardous chemicals without the use of standard samples. Measuring contaminants in river water, it enabled detecting low
concentrations of pharmaceuticals and personal care products (PPCPs), such as crotamiton and L-menthol, which have gained attention in
recent years, bisphenol A, nicotine, and caffeine.
Results from River Water Analysis
Bisphenol A was detected automatically and a semi-quantitative result was obtained without using a standard sample.
Spectrum of unknown components
Registered spectrum
Quantitation graphID#:2 m/z:213.00Type: TargetCompound name:2;3;0;Bisphenol A
Retention time:26.332Area:7943
Similarity:84Concentration:0.0723ug
#2 Retention time: 26.3 (Scan #: 4667)Number of peaks:265Spectrum average:26.3-26.3(4666-4668)Background: Group 1 - Event 1 calculated from peaks
Spectral graph
The Screening Analysis of PCBs in transformer oil by Using Neutral Loss Scan of GC/MS/MS
Neutral loss scan selectively detects precursor ions with a specific neutral loss and used for the screening analysis compound family, which
includes common partial molecular structure or residues. For example, neutral loss scans at m/z35 and 37 are representative of com-
pounds containing chlorine. PCBs were spiked to transformer oil and PCBs screening analysis were performed by neutral loss scans of
chlorine.
Chromatogram of Transformer Oil Spiked with PCBs
Black: Scan mode
Red: Neutral loss scan mode
Scan measurement and similarity search of peaks
detected by neutral loss scan
Measured spectrum
Library spectrum
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