240 IT 7890 GC 7000 TQ

7890 GC

5977E SQ 7820 GC

5975T LTM SQ

5977A SQ 7890B GC

7200 Q-TOF 7890GC

More Choices – Better Solutions

Agilent GC/MS/MS

Agilent GC/MS

Basic Questions – Which GC/MS Solution?

Target analysis Clean Matrix

SQ, IT, Q-TOF Scan with libraries

QqQ in SQ mode Scan with library Search

SQ SIM with ion ratios

QqQ, IT, Q-TOF MS/MS with ion ratios

Unknowns Analysis Clean Matrix SQ, IT, Q-TOF Scan with libraries

QqQ in SQ mode with library Search

Q-TOF Accurate Mass with Formula calculator

IT, Q-TOF CI for Molecular Weight

IT, Q-TOF MSMS product ion scan

Basic Questions – Which GC/MS Solution?

Target analysis in Matrix

SQ SIM with Ion Ratios

SQ Deconvolution – RTL – RTL Libraries

QqQ, IT, Q-TOF MS/MS with ion ratios

IT, Q-TOF CI for Molecular Weight

Q-TOF Accurate Mass with narrow extraction window

Unknowns Analysis in Matrix SQ, IT Deconvolution – RTL – RTL Libraries

QqQ in SQ mode Deconvolution – RTL – RTL

Libraries

Q-TOF Accurate Mass with Formula calculator

IT, Q-TOF CI for Molecular Weight

IT, Q-TOF MSMS product ion scan

New Agilent 5977 Series GC/MSD

January 15, 2013 4

What is the same as 5975? Quality

Reliability

Proven core technology since 5973/5975

• Inert Ion Source

• Heatable Gold Quartz Quadrupole

• Triple Axis Detector

Trace Ion Detection

Gain Normalized Methods

Retention Time Locking

New Agilent 5977 Series GC/MSD

January 15, 2013 5

• Improved Sensitivity with Extractor Ion Source

• Improved Asset Utilization

• MassHunter GC/MS Acquisition – Looks like Chemstation

• MassHunter and MSD ChemStation data analysis

• Integration of new Agilent Vacuum Pumps brings intelligent

operation

• Green Technology – Energy and Gas Savings

Inert Flow Path

Improved Performance - Deliver better results

6

UltiMetal – TCD,

FPD, NPD/FID Jets

UltiMetal Capillary Flow Technology

Devices, Ultimate Union

UltiMetal Inlet Weldment, Shell

and Transfer Lines

Ultra Inert GC Column

Ultra Inert Gold Seal

Ultra Inert Inlet

Liner

New UltiMetal

FlexiMetal Ferrules

Technical …now from a single supplier

Extractor Source “Etune” Sensitivity Increase

7

Blue – Extractor 40ppb solution (SVOC)

Red – Standard 40ppb solution (SVOC)

Agilent 7000 B GC/MS/MS Advantages

Used For • Target Analysis in Complex Matrices

Superior Results • Improved compound identification - MS/MS for matrix elimination

• Lower detection limits

• Lower rsds - Dynamic MRM – more segments

= longer dwell time per analyte

Increased Sample Thruput • Shorten run time using MS separation

• Backflush – Save bakeout time at end of run

• LTM – Low Thermal Mass Technology –

GC x GC with fast temperature ramping

Operator Time Savings •Batch processing/review

•MRM Libraries and DynamicMRM – Faster method development

Why MS/MS?

Greater Selectivity Than SIM

Page 9

Precursor

Ion

Product 1 Product 3

Product 2

EI-SIM selectivity proportional to

spectral resolution

no selectivity against ions

with same m/z

EI-MS/MS Precursor selectivity same as SIM

High probability that at least one product

ion will be a unique dissociation product

of the precursor BUT not the interference interference

analyte

interference

The precursor ion should NOT be used for ion

ratios or quantitation since the interferences will

be the same as the SIM ion

unit mass resolution

Oct

obe

r,

201

0

Advantages of a QQQ as a Chromatographic

Detector - Multiple Reaction Monitoring (MRM)

170 210 250 290

210

222

268 280 165

Spectrum with

background

ions (from EI)

Q1 lets only

target ion 210

pass through

190 210

210

Collision cell

breaks ion 210

apart

150 170 190 210

210 158

191

Q2 monitors

fragments 158

and 191 for quant

and qual.

160

158

190

191

no chemical background

Quad Mass Filter (Q2) Quad Mass Filter (Q1) Collision Cell Source

Average and exact Molecular Weight

Each compound is classified in two categories

Database has RTs (and RIs) to be used with three GC methods (CF-40min, CP-40min, and CF-20min)

G9250AA – Pesticide / Environmental Pollutant MRM Database

The Flexibility: Multi-transitions; classifications; 3 RTs and RIs

QqQ MS/MS For Multiple Compounds in Matrix

12

240 Ion Trap

13

Used For • Target and Unknowns Analysis - Flexibility

Superior Results • Improved compound identification - MS/MS for matrix elimination

• Chemical Ionization for molecular weight information

• Lower detection limits in matrix

Increased Sample Thruput • Shorten run time using MS separation

• Backflush – Save bakeout time at end of run

Operator Time Savings •Batch processing/review

Internal Ionization Flexibility

EI Full-

scan CI Full-

scan

CI /MS/MS

EI /MS/MS

EI/ SIS

EI Full-scan

Agilent 7200 TOF / QTOF For Unknowns

Accurate Mass Full Scan for Matrix Elimination

• Narrow mass window filters out matrix interference

• High acquisition speeds – for superior deconvolution

• Future Data Mining

• Sensitive

• 5 orders of dynamic range

Accurate Mass for Unknowns/Non-Target Identification

• Accurate mass with good mass resolution

• High isotope ratio fidelity

• Formula Calculator

• Molecular Structure Correlator

• NIST compatible

• ChemSpyder – Free Structural Database

Resolving power & mass accuracy

R = 614/0.68 = 903

Δmz = 0.1/614

= 160 ppm

Pw=0.68

Mz=614

SQ

TQ

IT

TOF

Q-TOF

R = 614/0.0423 = 14522

Δmz = 0.0004/613.96

= 0.7 ppm

Resolving Power:

R=mz/PWHM

Mass Accuracy: Δmz=dm/mz*106,

parts per million (ppm)

PFTBA mass 614

C12F24N=613.964203

1 Da.

1 Da.

Many possible formulas with an MSD or IT But only a few with TOF

1

10

100

1000

10000

0.1 1 10 100 1000

# P

oss

ible

Ch

emic

al F

orm

ula

s

mass uncertainty, ppm

Possible Number of Chemical Formulas at m/z 272

Formulas made of:

C,H,N,O,F, & Cl

mass uncertainty

ppm amu # of Possible

Formulas 1000 0.3 7657

368 0.1 4050 100 0.03 1223

37 0.01 466 10 0.003 120

4 0.001 43 1 0.0003 11

0.4 0.0001 5 0.1 0.00003 2

Octafluoronaphthalene (CAS

313-72-4)

C10F8 = 271.98667

Accurate mass reduces risk of investing effort on the wrong molecule

Okra QuEChERS Extract

Matrix interferant ion (b-Tocopherol)

150.06839 Da

Analyte Indoxacarb ion (100pg)

150.01195 Da (fragment ion)

Dm = 0.05644 Da.

Extraction window

+/-0.5 amu (~ 300ppm)

Indoxacarb b-Tocopherol

Indoxacarb

TOF Accurate Mass to Eliminate Matrix Interferants

Tocopherol

interference

eliminated in

MS mode

If even more selectivity is needed, option of MS/MS

MS/MS with high resolution and accurate mass!

Extraction window

+/-0.010 amu (~ 6ppm)

TIC and EICs of Coffee Extract

2-formyl thiophene

m/z 111.9983 ± 100 ppm

2-acetyl thiazole

m/z 127.0092 ± 100 ppm

GC/MSD Software

May 13, 2013 20

MassHunter Qual

MassHunter Quant MH

CS

MassHunter GC/MS Acquisition

And Use Either

MassHunter Data Analysis

OR

MSD ChemStation Data Analysis MSD ChemStation DA

G1701FA

Batch-at-a-Glance Batch Table: Single Compound/Multiple Compounds

Single Compound, Qualifier, ISTD, ISTD Qualifier

Multiple Compounds

Batch-at-a-Glance Powerful Navigation

Outlier Detection

39 Outlier Criteria

Limits in method

Flagging &

Filtering

Outlier Report

Excel-based Reporting Powerful Reporting using Excel + XML

Choose Report Template

Queue up Multiple Reports

Choose Printer, PDF

Excel is launched

Template is loaded

Results are imported

Report is formatted

Report is:

a) saved as XLS

b) OPT: send to Printer

c) OPT: saved as PDF

Report Results (XML) &

Graphics are generated

Thank You

May 13, 2013

Confidentiality Label

25