Agilent Technologies LCMS Portfolio · 2017-07-19 · LCMS Portfolio Hardware and Software...

Agilent Technologies

LCMS Portfolio

Hardware and Software

Solutions for

the Most Challenging

Applications

1

Jean-Francois Roy

MS Product Specialist

Agilent Technologies

1220 Infinity Infinitely more affordable

1260 Infinity Infinitely more confident

1290 Infinity Infinitely more powerful

Raising the Standard in UHPLC –

Highest Value for any

Application and

Budget

1220 Infinity Infinitely more affordable

Raising the Standard in HPLC –


Application and

Budget

Integrated

600 bar

80 Hz

Most affordable

HPLC and UHPLC

Easy to use

1260 Infinity Infinitely more confident



Application and

Budget

Modular

600 bar

80 Hz

Up to 10x UV Sensitivity

100% HPLC Compatible

HPLC Price – UHPLC Capability

1290 Infinity Infinitely more powerful



Application and

Budget

Modular

1200 bar

160 Hz

Highest Performance

Highest Flexibility

HPLC Service Costs

The Agilent 1200 Infinity Series: Power Range

0

200

400

600

800

1000

1200

0 2 4 6 8 10

All analytical columns

Method Transfer

Higher Resolution

Faster Analysis

More viscous solvents

Lower temperatures

Semi-prep 1290 Infinity LC

1260 Infinity Quat./Iso LC

1220 Infinity LC

Pressure

(bar)

Flow

(mL/min)

1260 Infinity Binary LC

6

Flex Cube: Online SPE and Backflush Solutions

Solvent selection valve

for up to three solvents

Reciprocating

single-piston pump

for flows up to 4

ml/min (60 bar) up to two Quick-Change

valves, according to application

7

Valves mounted in 1290

Infinity Flexible Cube

1260 Bin

Pump

System with alternating SPE loading:

Load sample to SPE1

SPE2

SPE1

Std. ALS 900 µL head

Flex cube

pump Column

waste

Load

Mass

Spec

1260 Bin

Pump

System with alternating SPE loading:

Elute sample from SPE1 to column / Load sample 2 on SPE2

SPE2

SPE1

Std. ALS 900

µL head

Flex cube Column

waste

Elute

Load

Mass

Spec

LC/MS Portfolio

• 6100 Single Quadrupole

• 6200 TOF

• 6400 Triple Quadrupole

iFunnel Technology

tMRM

• 6500 QTOF

iFunnel Technology

Qual/Quan

•MassHunter Software Suite

Agilent 6000 Series LC/MS Portfolio

6200 series TOF

6100 series Quad

6500 series Q-TOF

6400 series QQQ

High Resolution

High Specificity

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Qualitative - Untargeted

Quantitative - Targeted

*

6100B Series Single Quad

6100B Series Simple Quad

G6120B G6130B G6150B

Sensitivity (1 pg Reserpine) ≥75:1 ≥250:1 (with AJS) ≥650:1

Scan Range 2000m/z 3000m/z 1350m/z

Scan Speed 10000 u/s 10000 u/s 16000 u/s

Polarity Switching 20 ms 20 ms 20 ms

Protect your investment:

Possibility of future upgrade, in your lab!

Infinity LC

6120B

3 Models

Most flexible

Easiest to use: our best-seller!

Most sensitive

6130B

6150B

Upgrade path

Perf

orm

ance

Analytical needs

15

New Multi-User, Walk-up Software for Single Quads

Add samples any time or change sample priority with intuitive software

Mass Based Fraction Collection Purify Your Way

16

DAD

MS

Supercritical Fluid Chromatography (SFC)

Advantages

17

•Lower operating cost: food grade CO2

•Green

•Orthogonal to reversed-phase LC

•High speed

•Great for isomers and chiral compounds

•Agilent offers hybrid system that allows

switching from SFC to UHPLC back and

forth in a single sequence

•Easily coupled to MS!

http://www.chem.agilent.com/en-US/solutions/foodtesting-agriculture/Pages/default.aspx

SFC-MS

Applications

18

http://www.chem.agilent.com/en-US/solutions/foodtesting-agriculture/Pages/default.aspx


6200 series TOF

6100 series Quad

6500 series Q-TOF

6400 series QQQ

High Resolution

High Specificity

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6460

Triple

Quad

6430

Triple

Quad

6420

Triple

Quad

6490

Triple

Quad

6460

Triple

Quad

Perf

orm

an

ce

6400 Series QQQ:

Excellent Value and Performance

S/N > 1500:1

S/N > 3000:1

S/N > 10,000:1

AJS

S/N > 50,000:1

iFunnel Technology

6400 Series QQQ:

Excellent Value and Performance

Infinity LC

6420

Ease of use – Workhorse

Trace Analyses

6430

6460

Perf

orm

an

ce

Routine Quantitation

iFunnel

Technology

Ultra-trace & -fast

Analyses

6490

iFunnel Technology Revolutionizes Ion Sampling

22

Agilent Jet Stream

• Thermal confinement of ESI plume

• Efficient desolvation to create gas phase ions

• Creates an ion rich zone

Hexabore Capillary

• 6 capillary inlets

• Samples ~10 times more ion rich gas from the source

• Captures the majority of the gas from the source region

Dual Ion Funnel

• Removes the gas but captures the ions

• Removes neutral noise

• Extends turbo pump life

Captures up to 10 x more ions!

Ultimate Sensitivity with iFunnel Technology A Lot More Signal, A lot Less Noise

Agilent 6490

QQQ LC/MS

Agilent Dynamic MRM Maximize Your Quantitation Performance

• Group MRMs in RT windows instead of time segments

• 2x shorter cycle time supports narrow UHPLC peaks

• Supported by very fast MRM speed (1 ms dwell) and polarity switch

x3 x4 x4 x3 x4 x2 x1 # Concurrent dMRM =

Cycle time

Quantify up to 4000 Compounds per Run

in Complex Matrix

Triggered MRM: Screen, Confirm and Quantify

…in one experiment

26

tMRM

Quantitative

Constant Cycle

Time for

Lower RSDs

Faster Cycle

Times

for UHPLC peaks

Quantify and

Confirm with One

Triple Quad Support for NIST

Library 2.0

> 10 X more Sensitive

than Product Ion Scans

Support for Personal

Compound Libraries

Cost

Effective Qualitative

New Scan Function for Simultaneous Qual/Quan

Dynamic

MRM MRM Triggered

MRM

Triple Quad MRM

Acquisition

Data

Dependent

Triggered MRM, tMRM Database and Library Fast, Sensitive, Cost-effective Compound Confirmation

Threshold

Triggered cycle (above threshold)

Compound Precursor Product

Analyte 1 334.0 145.0

Analyte 1 334.0 117.0

Analyte 1 334.0 132.1

Analyte 1 334.0 105.1

Analyte 1 334.0 91.1

Analyte 1 334.0 76.0

Analyte 1 334.0 119.0

Primary cycle (below threshold)


Analyte 1 334.0 145.0

Analyte 1 334.0 117.0

tMRM Product Ion Spectrum A Re-Constructed Product Ion Spectrum that is Library Searchable

x103

8

7

6

5

4

3

2

1

0 80 100 120 140 160 180 200 220 240 260 280 300 320 340

334.2 171.1

145.0

132.1

117.0

105.1 91.1 76.0

tMRM Product Ion Spectrum

Tebufenpyrad

x103 8

7

6

5

4

3

2

1

0 80

76.0

x103 8

7

6

5

4

3

2

1

0 80 100

91.1

x103 8

7

6

5

4

3

2

1

0 80 100 120

105.1

x103 8

7

6

5

4

3

2

1

0 80 100 120

117.0

x103 8

7

6

5

4

3

2

1

0 100 140

132.1

x103 8

7

6

5

4

3

2

1

0 80 100 120

119.0

x103 8

7

6

5

4

3

2

1

0 100 140 180

145.0 x103

8

7

6

5

4

3

2

1

0 100 140 180

147.0

x103 8

7

6

5

4

3

2

1

0 80 100 120 140 160 180

171.1

334 > 76 334 > 91 334 > 105 334 > 117 334 > 119

334 > 132 334 > 145 334 > 147 334 > 171

Triggered MRM, tMRM Database and Library Fast, Sensitive Compound Confirmation to Prevent False Positives

Threshold

• tMRM database accelerates acquisition method setup

• tMRM library – Match Score for compound confirmation

• tMRM is Fast and Sensitive – UHPLC compatible

• Simultaneous Quantitation, Screening and Confirmation

Triggered cycle (above threshold)


Analyte 1 334.0 145.0

Analyte 1 334.0 117.0

Analyte 1 334.0 132.1

Analyte 1 334.0 105.1

Analyte 1 334.0 91.1

Analyte 1 334.0 76.0

Analyte 1 334.0 119.0

Primary cycle (below threshold)


Analyte 1 334.0 145.0

Analyte 1 334.0 117.0

LC/MS Application

Kits

Method

Standards

On Site Training

LC Column

tMRM Database & Library

tMRM LC/MS Application Kits Targeted Screening & Confirmation with QQQ

30

Pesticides

-Test Mix: 254 compounds

-DB: 500+ compounds

-Library: 250+ compounds

Veterinary Drugs

-Test Mix: 200+ compounds

-DB: 500+ compounds


Forensic Toxicology

-Test Mix: 100+ compounds

-DB: 500+ compounds



6200 series TOF

6100 series Quad

6500 series Q-TOF

6400 series QQQ

High Resolution

High Specificity

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Time of Flight (TOF) Technology

Based on an ion’s time of arrival at the detector

A Time of Flight Scan

1. Pulse ions every 100 microseconds

2. Measure at detector each nanosecond

3. 100,000 data points in each transient

4. Sum 2000 – 10000 transients into one scan

5. Produces spectra with excellent ion statistics

20 µsec – m/z 118

46 µsec - m/z 622

90 µsec - m/z 2421

Agilent TOF/Q-TOF: Accuracy, Resolution and More…

34

monoisotopic

mass

Isotope distribution

Isotope spacing

6200 Series TOF

• Impurity Analysis

• Fast Screening for Pharmaceutical

Libraries

• Environmental and Food Testing

• Toxicology Screening

Agilent 6230 TOF

Mass accuracy: 2 ppm

Resolution: 22000

Mass range: 50-20000 m/z

Dynamic Range: 5 orders in-scan

Mass Resolving Power to Analyze co-Eluting “Isobaric”

Pharmaceutical Impurities

Methyl 5-acetyl-salicylate (MAS)

[M+H]+ 195.065185 Butyl paraben (BP)

[M+H]+ 195.101571

O

OH

OOO

O

OH

0

Counts vs. Mass-to-Charge (m/z)

195 195.02 195.04 195.06 195.08 195.1 195.12 195.14 195.16 195.18 195.2 195.22 Counts (%) vs. Mass-to-Charge (m/z)

195.02 195.04 195.06 195.08 195.1 195.12 195.14 195.16 195.18 195.2 195.22

Zoom

Unit Resolution

(from a Quadrupole analyzer)

TOF Resolution

and Mass Accuracy

6 x10

0

0.2

0.4

0.6

0.8

1

1.2

1.4

1.6

1.8

2

2.2

2.4

2.6

2.8 455.290321

(M+H)+

441.274704

471.284287 487.279822

(M+H)+

Counts vs. Mass-to-Charge (m/z) 435 440 445 450 455 460 465 470 475 480 485 490 495 500 505

Drug Metabolism - Coeluting Metabolites With Parent Drug

2.68 million

counts

25 counts

verapamil dihydroxy metabolite of verapamil

desmethyl

metabolite

monohydroxy

metabolite

400

counts

Five decades of dynamic range response in a single scan!

17 min.

3 min.

TOF Pesticide Screening

250 pesticides, 50 pg on column

Thiabendazole

Peak Width=0.8 sec

23 data points

-1.8 ppm

Spectral

Resolution &

Isotopic Fidelity 1.5 min.

Agilent Personal Compound Database

Food Safety Screening, Metabolomics, Forensics

• Endogenous metabolite database (METLIN) 64000 compounds including lipids

• Pesticide database (1600 pesticides)

• Forensic, toxicology, pharmaceutical database (9000 compounds)

• Create your own compound database

monoisotopic

mass

Isotope spacing

Isotope distribution

Scoring based on

Accurate mass and optional RT databases (AMRT)


6200 series TOF

6100 series Quad

6500 series Q-TOF

6400 series QQQ

High Resolution

High Specificity

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6500 QTOF Product Line Excellent Value and Performance -

6530 QTOF LC/MS Agilent JetStream for greatest sensitivity

Robust, easy to use

Wide dynamic range for qual/quant applications

6540 UHD QTOF LC/MS Sub 1-ppm mass accuracy for highest confidence

compound identification

Versatile system with highest resolution

Fast scan speed to match UHPLC separations

6550 iFunnel QTOF LC/MS Agilent iFunnel for greatest sensitivity

Perfect for most demanding applications

Wide dynamic range for qual/quant applications

Fastest scan speed to match UHPLC separations

Sensitivity Resolution Accuracy 6530 QTOF LC/MS

500:1 20000 2 ppm

6540 UHD QTOF LC/MS

450:1 42000 1 ppm

6550 iFunnel QTOF LC/MS

4500:1 42000 1 ppm

Agilent 6550 Q-TOF with iFunnel Technologies

New- Ion Beam

Compression and

Shaping (resolution

+ sensitivity)

New- iFunnel (10X

sensitivity gain)

Hexapole axial focusing collision cell

(faster MS/MS spectra)

New- Dual Agilent

JetStream orthogonal

spray (robust and

stable mass

calibration)

4 GHz digitizer + ADC

detector

(resolution, mass accuracy,

dynamic range)

Longer Invar flight tube

(resolution + stable mass

accuracy)

New embedded processor

(50 spectra/sec)

42

6500 Accurate Mass QTOF Solutions

• Biopharmaceutical Characterization

• Impurity Analysis

• Environmental and Food Testing

• Toxicology Screening

• Protein ID and Biomarker Discovery

• Metabolomics characterization

• Metabolite Identification

• Qual/Quan metabolite profiling

High Confidence Identification of Phenylalanine

using MS/MS Fragment Search

Phenylalanine Library

Search

< 1ppm mass accuracy for MSMS fragments drives high confidence ID

Analysis of Unknown PPCPs in Water Sample

• Detect potential PPCP at < 1 pg/uL in water

• Requires high confidence identification tools

Screening Pharmaceutical and

Personal Care Compounds

• Limit of quantitation (LOQ) is lower than 0.1 pg/uL.

• Average mass errors of < 1 ppm (MS)

• Agilent provides accurate mass database

6550 iFunnel QTOF enhanced sensitivity

and <1ppm mass accuracy


6200 series TOF

6100 series Quad

6500 series Q-TOF

6400 series QQQ

High Resolution

High Specificity

Sin

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m Stage

Qualitative - Untargeted

Quantitative - Targeted

*

Analysis of Unknown PPCPs in Water Sample

• Detect potential PPCP at < 1 pg/uL in water

• Requires high confidence identification tools

Screening Pharmaceutical and

Personal Care Compounds

• Limit of quantitation (LOQ) is lower than 0.1 pg/uL.

• Average mass errors of < 1 ppm (MS)

• Agilent provides accurate mass database

6550 iFunnel QTOF enhanced sensitivity

and <1ppm mass accuracy

Agilent 6550 QTOF is an excellent solution for both

unknown compound Qualification and Quantitation. *

All Ions MS/MS-What is it?

Step 1: Fragmentation without Isolation on TOF or Q-TOF

a) First Scan: Low fragmentation energy to analyze precursors

b) Second Scan: High fragmentation energy to analyze fragment ions

48

Low energy spectrum

High energy spectrum

Shows

Precursor

Ions

Shows

Fragment

Ions

All Ions MS/MS-What is it?

Step 2: Software Extracts, Correlates, and Confirms

a) Find by Formula uses library to extract precursors from low energy MS

channel

b) All Ions MS/MS uses library to extract fragments from high energy

channel, gives coelution score

49

Software automatically

matches precursors with

fragment ions:

Coelution Plot with

Coelution Score

Differentiation and Identification of Isomers Untargeted Drug Screening in Postmortem Blood

Coeluting with ~50x

Concentration Difference

50

Alprazolam

Methadone

Differentiation and Identification of Isomers Untargeted Drug Screening in Postmortem Blood

Similar precursor

m/z values and

overlapping isotopic

clusters

51

Compound Confirmation-Methadone Untargeted Drug Screening in Postmortem Blood

Red outline overlays

theoretical isotopic pattern

and abundance with

acquired precursor data

for methadone

Methadone confirmed

with seven qualified

fragments

52

Compound Confirmation-Alprazolam Untargeted Drug Screening in Postmortem Blood

Red outline overlays

theoretical isotopic pattern

and abundance with

acquired precursor data

for alprazolam

Alprazolam confirmed

with two qualified

fragments, despite

low concentration

53

Accurate Mass LC/MS Application Kits Untargeted Screening with TOF or QTOF

LC/MS Application

Kits

Method

Standards

On Site Training

LC Column

Accurate Mass

MS/MS Library

54

Pesticides


-DB: 1600+ compounds


Veterinary Drugs


-DB: 900+ compounds


Forensic Toxicology


-DB: 7500+ compounds


MassHunter Software One software for all Agilent MS Systems

Confidence in Quantification

• Rapid Review & Processing

• Low & High Resolution Data

• Diverse range of applications

Confidence in Identification

• Sophisticated Compound Finding Algorithms

• Molecular Structure Determination

• Libraries and Databases

Transforming Data into Information

• Analytical Studio Reviewer

• Mass Profiler Professional

• GeneSpring & Integrated Biology

55

MassHunter 64 – Harness the Power of 64-bit

Breaking the 32-bit barrier to provide improved

performance for the most complex data sets

• Windows 7 64-bit and MassHunter 64 can utilize up to 192 GB of RAM

– Faster data processing

– Larger data sets with more samples and compounds

56

2 GB 6 GB (standard)

Up to 24 GB optional Windows 7 Pro

--MassHunter Qual B.06.00

--MassHunter Quant B.06.00

--MPP12.6

--Spectrum Mill B.04.00

57

MassHunter Software One software for all Agilent Mass Specs

Minimize the learning – Single Control

LC/MS GC/MS ICP-MS

MassHunter Data Analysis Software

58

MassHunter data analysis modules have different functions:

Quantitative (Quant): (Target Analysis - Quantitation)

Review Batch results

Visualize quality outliers

Powerful quantitation engine

Flexible result and report presentation

Qualitative (Qual): (Discovery of non-target compounds or

features, & Method Development)

Finds compounds

Identifies compounds

Uses chromatogram and spectra

extraction tools, i.e. deconvolution

Searches MS and MS/MS Libraries

Sophisticated Compound Finding Tools

• Find by

– Formula

– Molecular Feature

– Maximum Entropy Deconvolution

– Chromatogram Deconvolution

– MRM

– Targeted MS/MS

– Auto MS/MS

59

Statistical Analysis: Mass Profiler Professional

Designed for Mass Spectrometry data

• Import, store, and visualize

• LC/MS

• GC/MS

• ICP/MS

• Generic file format import

•Statistical analysis

• ANOVA, clustering, PCA, class prediction tools

•ID Browser for compound identification

•Pathway Architect for biological contextualization

60

Thanks for your attention!

QUESTIONS??

61

What is an Application kit

An Application Kit contains the LC/MS methods, consumables,

databases, and standards needed to quickly implement a

particular application in your laboratory.

October 4, 2013

Confidentiality Label

62

The Value of Application Kits

Reduce the time required for system deployment

October 4, 2013

Confidentiality Label

63

…Faster, Easier Application Startup and a High Quality Method

Sample

Ready

Order Fulfillment

Standard Installation &

Familiarization

Customer Method Development

and Validation

Application checkout

Customer Method

Validation

Agilent Method

Development

Application Deployment

Customer Method Validation

Order Fulfillment

Application Kits

End User Configured

Order

Placement

Agilent Technologies LCMS Portfolio · 2017-07-19 · LCMS Portfolio Hardware and Software...

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Transcript of Agilent Technologies LCMS Portfolio · 2017-07-19 · LCMS Portfolio Hardware and Software...