Environmental testing solutions

LC/MS/MS FOR ENVIRONMENTAL TESTING

LC/MS/MS FOR ENVIRONMENTAL TESTING

Comprehensive environmental contaminant analysisLC/MS/MS is a powerful tool to assess and evaluate the presence of a large variety of chemical

contaminants and pollutants in water, soil, and plant materials.

Billions of pounds of chemicals are released into the environment each

year, ranging from pesticides used in farming and food production, to

pharmaceuticals and personal care products flushed into wastewater,

to industrial chemical waste of many kinds. The impact of these

chemical contaminants on the quality of our air, water and soil,

and the health of our plants, our animals, and ourselves is of vital

importance to scientists and environmentalists throughout the world.

Testing for chemical contaminants in environmental samples is

fundamental to understanding their impact. LC/MS/MS

technology offers the most comprehensive approach for the

screening, identification, and quantitation of low-level chemical

contaminants in the environment.

AB SCIEX environmental testing solutions are sensitive, reliable,

and robust enough to deliver fast and accurate workflows that

meet and even exceed regulatory demands—and give you confidence

in your results.

Traditional test methods to identify contaminants in environmental

samples are often plagued with extensive sample preparation

protocols, lack of sensitivity, and limitations in the number and

classes of compounds targeted per analysis.

AB SCIEX LC/MS/MS technology overcomes these limitations,

offering sensitive, selective, and specific analysis of a large scope

of environmental contaminants, including:

• Pharmaceutical and personal care products (PPCPs)

• Pesticides and their degradation products and by-products

• Endocrine disrupter compounds (EDCs) including estrogens,

bisphenol A, and nonylphenol

• Industrial chemicals, including ethanolamines and brominated

flame retardants (BFR)

• Explosives

• Drugs of abuse and their metabolites

• Polycyclic aromatic hydrocarbons (PAHs)

• Microcystins and other natural toxins

• Disinfection by-products (DBPs)

• Antibiotic drug residues

• Perchlorates

Screening and quantitation of PPCP compounds in water

The speed and sensitivity of the QTRAP® 5500

LC/MS/MS system enables analysis of hundreds

of PPCP compounds in a single LC run and

with a direct sample injection—eliminating the

need for time consuming sample clean-up—

and still resulting in limits of detection (LOD)

of PPCPs of < 10 ng/L with excellent CVs for

reliable quantitation.

The use of Scheduled MRM™ with enhanced product ion scans (EPI) enables identification of positive contaminants in a sample through comparison to library spectra, ensuring

accuracy and reliability in identification, particularly at the low levels of contaminants shown here (< 10 ng/L).

Pharmaceutical and personal care product (PPCP) compounds

can range from human and veterinary drug compounds, to

compounds found in dietary supplements, cleaning products,

and fragrances—as well as their degradation products and

by-products.

These compounds are often introduced into the water supply

through human and animal excretion, discharge from sewage

systems, runoff or leaching from landfills or animal care

operations, or direct disposal into the trash or down the drain.

The sensitivity and selectivity of LC/MS/MS QTRAP® technology

enable quick and easy screening and quantitation of these

compounds in water samples.

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158 MRM transitions of common PPCP compounds at 100 ng/L

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Time, minTime, min

Concentration (ng/L)

Time, min

10ng/L #1 10ng/L #2 10ng/L #3

2 ng/L Sulfadimethoxazine

2 ng/L Propazine

Sulfadimethoxazine FIT 83.7%

PropazineFIT = 98.8%

MetolachlorFIT=91.8%

AtrazineFIT 98.3%

6 ng/L Metolachlor

70 ng/L Atrazine

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Mass/Charge, Da

Mass/Charge, Da

Mass/Charge, Da

Mass/Charge, Da

Analysis of industrial pollutants in environmental samples

Analysis of organic pollutants in environmental samples Polyaromatic hydrocarbon compounds

(PAHs) are compounds present in oil,

coal, and tar that are introduced into

the environment as by-products of fuel

burning. These compounds are identified

as priority pollutants because of their

carcinogenic, mutagenic, and teratogenic

properties. For that reason, monitoring

these compounds in water and food

sources is extremely important.

You can analyze PAH compounds using

HPLC with FLD detection, but the addition

of MS/MS provides a higher level of

selectivity along with the sensitivity needed

for accurate determination of PAHs in

water and food samples.

The use of LC/MS/MS as a complementary method

to LC-FLD for analysis of PAH compounds provides

excellent quantitation, sensitivity, and selectivity.

To reduce matrix effects and enhance sensitivity and

robustness, APCI is utilizied as the ionization source for

this analysis, offering sensitivity at sub-ppt levels for

PAH compounds such as Benzo(a)pyrene.

Analysis of 15 brominated flame retardants (BRFs) – 3

hexabromocyclododecane (HBCD) isomers and 12

polybrominated diphenyl ethers (PBDE) congeners

– using API 4000 QTRAP® LC/MS/MS system with

Photospray® ion source. Limits of detection for these

compounds ranged from 70 to 350 ng/L.

There are many chemicals used in

industrial processes that are considered

persistent organic pollutants – they can

make their way into the environment

through various channels, are highly

resistant to chemical degradation, and

often have significant impact on human

and environmental health.

Brominated flame retardants (BFRs), for

example, frequently used in building

materials, household goods, and textiles,

are persistent organic pollutants that can

often be found in environmental water,

soil, and dust samples, and are highly toxic

hormone disrupters – and recently linked to

infertility in women.

Perfluorinated organic compounds (PFCs),

which are added to packaging materials,

stains, and textiles to make them water

resistant, have also been shown to be

carcinogenic to humans, with links to

kidney disease and a suspected link to

cancer.

LC/MS/MS is a highly specific, sensitive,

and accurate approach to analyze for these

and other persistent organic pollutants

(POPs) in a variety of environmental

samples, ranging from water to food to

soil to textiles.

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cps

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76 MRM transitions

Fluorescence

Not sure exactly what contaminants you’re looking for? TripleTOF®

accurate mass technology and principal component analysis (PCA)

tools give you the power to look for anything and everything in

your sample.

Since environmental contaminants can come from many places,

and can produce many degradation products and by-products, it is

highly beneficial to have a technology to survey samples for any and

every type of compound, without prior knowledge of the sample.

AB SCIEX TripleTOF™ technology enables unknown contaminant

Finding unknown pollutants in environmental samples

Figure 1. Through application of MarkerView™ Software, TripleTOF® accurate mass data can provide a wealth of information. The principal component analysis (PCA) highlights

mass and retention time pairs for different samples to show fundamental differences between different environmental samples. Unknown compounds (such as DEET shown in this

example) can be identified based on MS and MS/MS spectra (as shown in Figure 2). Additionally, the speed of TripleTOF® data acquisition enables quality quantitation of compounds

identified in any sample - unknown screening, identification, and quantitation in a single sample injection. Figure 2. TripleTOF® technology can be used to acquire a comprehensive screen of all ions in an environmental sample of interest. When an unexpected ion is present (for

example, ion 192.138 as shown here), PeakView™ Software can be used to extract the MS and MS/MS spectra of that ion. The software also contains a formula finder calculation

and ChemSpider search capabilities to calculate the molecular formula, propose possible structures of the unknown compound, and display the theoretical MS/MS spectra for

comparison with the acquired data.

surveillance for sensitive detection of unexpected pollutants, with

fast data acquisition to search for all molecular ions in a sample,

including contaminants and matrix compositional components.

When combined with powerful software tools, unexpected

compounds or contaminants can be accurately identified.

Additionally, these tools can be valuable in assessing differences

between different environmental samples, leading to insights into

pollution or environmental changes over time or across different

regions of the world.

XIC of 192 Da

TOF MS spectrum

Formula finder result

Proposed structure

Theoretical MS/MS spectrum

TOF MS/MS spectrum

Time, min

PC1 Score PC1 Score

Mass/Charge, Da Mass/Charge, Da

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2.4µg/L

2.6µg/L 3.3µg/L 2.5µg/L

3.6µg/L

PC

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Sample (by group)

PRINCIPAL COMPONENT ANALYSIS (PCA)

QUANTITATION

UNKNOWN IDENTIFICATION

AB SCIEX 4500 Series

The workhorse mass spectrometer for routine contaminant

testing: Get reliable results hour-after-hour, day-after-day using

this instrument, the intelligently re-engineered version of the

legendary 4000 series.

AB SCIEX 5500 Series

Above and beyond extraordinary: Quickly and easily identify

contaminants and their degradation products with high-sensitivity

and high-selectivity.

AB SCIEX 6500 Series

Renowned performance and ultimate sensitivity: This highly

evolved mass spectrometer features the patented IonDrive™

technology to enable ultra-low limits of quantitation for

environmental contaminants.

AB SCIEX TripleTOF™ Systems

More information from every sample injection: Integrate

qualitative exploration and screening of unknown contaminants in

environmental samples with high resolution quantitative analysis on

a single platform with the fastest data acquisition speeds available.

Eksigent® ekspert™ LC Systems

Speed, sensitivity, resolution, and reliability: Get ultimate

performance for your routine environmental testing applications

with Eksigent LC Systems, custom-designed for use with AB SCIEX

mass spectrometers and supported by a single vendor.

Software solutions that make your workflows flow

• Analyst® and Cliquid® Software enable intelligent data

acquisition on your mass spectrometer, making method and

batch set-up a cinch.

• The powerful, easy-to-use MultiQuant™ Software will streamline

your large multi-contaminant quantitative analysis, taking your

analysis time from hours to minutes.

• PeakView® Software gives you a powerful tool to process

accurate mass data, quickly screen for unknown contaminants,

perform library searches, interpret structures, and identify

unknown contaminants in sensitive environmental samples.

• MarkerView™ Software is the essential software platform for

profiling and comparing the composition of environmental

samples.

Methods and reagents to complete your workflow

Get your methods up-and-running in no time.

Verified iMethod™ Applications are complete methods at your

fingertips, including sample prep, HPLC, and MS conditions.

Certified iDQuant™ Standards include certified reference standards

for quantitation, quality control, or calibration verification.

AB SCIEX Global Services and Support

We’re dedicated to making you successful in your analysis. Our

certified engineers are rated #1 in customer satisfaction* and

deliver 97% system uptime to maximize your productivity.

* Independent research study conducted by Ohriner Consulting, January 2011

Solutions to cover complete environmental testing workflows Whether your lab is performing routine environmental sample testing for targeted lists of

contaminants or general contaminant surveillance in various environmental samples, AB SCIEX

offers the best in hardware, software, methods, reagents, and service and support to make

you successful.

ROUTINE QUANTITATION CONTAMINANT SURVEILLANCE AND DISCOVERY

SOFTWARE

METHODS & REAGENTS

AB SCIEX 4500, 5500, and 6500 SeriesEksigent® ekspert™ ultraLC 100 system

AB SCIEX QTRAP® SystemsEksigent® ekspert™ microLC 200 system

AB SCIEX TripleTOF™ SystemsEksigent® ekspert™ ultraLC 100 system

Verified iMethod™ Applications Certified iDQuant™ Standards

HARDWARE

AB SCIEEksigent

For Research Use Only. Not for use in diagnostic procedures.

© 2012 AB SCIEX. The trademarks mentioned herein are the property of AB Sciex Pte. Ltd. or their respective owners. AB SCIEX™ is being used under license.

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Your success is our success.We take it personally.

As an AB SCIEX customer you have access to a world-class customer support organization.

Wherever you are, we’re there with you as a trusted partner to answer questions, provide solutions,

and maximize lab productivity.

The expertise of our service engineers covers the entire LC/MS system. Whether you need help

with an ion source, an autosampler, or running an application, they can put your mind at ease.

They understand that you can’t afford downtime and need problems fixed fast. In fact, they do

what it takes to make sure everything is working to your satisfaction and that your results

look like they should.

Our application chemists specialize in making workflows flow. They can streamline your sample

preparation and eliminate manual steps. They can help you develop methods for fast implementation

and scale up for higher throughput. They can help you find ready-to-use iMethod™ Applications that

get you up and running fast. They’re also only a phone call away if you need help quickly.

When it comes to training, different labs have different needs. Our training specialists can design

programs specific to your lab that make the experience as effective and efficient as possible.

Choose from hands-on system training for LC/MS techniques or application-specific courses given

by leading experts. You can also learn at your own pace with our e-learning modules.

Our customer support organization has access to the latest product updates, software revisions,

methods and repair procedures to make sure that you stay on top of your game.

When you have questions, we have answers.

Learn more at www.absciex.com/customersupport

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