Page 1 RAFA 2011 7200 GC-QTOF The New Agilent 7200 Q-TOF for GC/MS The benefits of accurate mass GC/MS for the analysis of targets and unknowns Ben Baars Product Specialist Organic Mass Spectrometry Chemical Analysis Group Agilent Technologies Benelux 7200 GC-QTOF Worksop Bristol. September 2011 Pesticides in Tea 7000 GC-QQQ May 2012
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The New Agilent 7200 Q-TOF for GC/MS · The New Agilent 7200 Q-TOF for GC/MS ... Matrix interferant ion (b-Tocopherol) 150.06839 Da Analyte Indoxacarb ion (100pg) 150.01195 Da (fragment
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Page 1 RAFA 2011
7200 GC-QTOF
The New Agilent 7200 Q-TOF for GC/MS
The benefits of accurate mass GC/MS for the analysis of
targets and unknowns
Ben Baars
Product Specialist Organic Mass Spectrometry
Chemical Analysis Group
Agilent Technologies Benelux
7200 GC-QTOF
Worksop
Bristol. September 2011
Pesticides in Tea
7000 GC-QQQ
May 2012
Page 2
Content
• Product introduction – why a GC-Q/TOF?
• Features
• Instrumental aspects
• Benefits of accurate mass MS and MS/MS for
Quantitative analysis
• Benefits of accurate mass MS and MS/MS for
Qualitative analysis
• Conclusions and Summary
Page 3
7000 TQ
5975C SQ
5975E SQ 5975T LTM SQ
240 IT 220 IT
The Agilent Portfolio of
Benchtop
GC/MS Systems
What’s next?
Page 4
FPRW 2011
GC-QTOF Overview
Chris Sandy, July 2011
The New Agilent 7200 Series GC/Q-TOF
High Resolution, High Mass Accuracy, Fast Scanning and Sensitive GC-MS(MS)
Page 5
What Will GC/Q-TOF Do For You?
• TOF mode (full spectrum acquisition) • High resolution full scan spectra
• Accurate mass measurements
• Fast scanning of full spectra
• Q-TOF mode (MS/MS) • Full spectrum of Product Ions (SIM-TOF)
• With high resolution and accurate mass
• Selectivity beyond any “triple quad” MRM method
• Confirm TOF spectrum without interferences
• High sensitivity structural elucidation tool
Ideal tool for solving complex analytical problems
Page 6
GC/MS for Targets, Non-targets and Unknowns
Targets with higher
selectivity & sensitivity Targets, non-targets &
unknowns
Targets with
higher sensitivity
TOF GC/MS ‘scan’
Targets, non-targets &
unknowns
Higher resolution
Accurate mass
Higher data rate
Better sensitivity
Q-TOF GC/MS/MS
Targets with higher
selectivity & structural
elucidation
Product ion spectra
Higher resolution
Less sensitivity
TOF has no SIM or
SIS equivalent
GC-MS scan GC/MS/MS GC-MS SIM (SIS)
SQ or
IT
TQ or
IT
Page 7
Why the Demand for High Resolution and
Accurate Mass MS and MS/MS?
The Analytes Are the Same (MS or MS/MS)
Demand Is Driven by the
MATRIX COMPLEXITY
High Res & MS/MS Increase Selectivity
Demand Is Driven by the
ANALYSIS OF NON_TARGETS & UNKNOWNS
Accurate Mass, Especially with MS/MS,
Greatly Facilitates Qualitative Analysis
Page 8
GC/MS for Targets, Non-targets and Unknowns
Targets with higher
selectivity & sensitivity Targets, non-targets &
unknowns
Targets with
higher sensitivity
TOF GC/MS ‘scan’
Targets, non-targets &
unknowns
Higher resolution
Accurate mass
Higher data rate
Better sensitivity
Q-TOF GC/MS/MS
Targets with higher
selectivity & structural
elucidation
Product ion spectra
Higher resolution
Less sensitivity
TOF has no SIM or
SIS equivalent
GC-MS scan GC/MS/MS GC-MS SIM (SIS)
SQ or
IT
TQ or
IT
Page 9
High Res Mass Spectrometry
The Agilent 7200 GC/Q-TOF is a high res instrument.
What does this mean?
Page 10
Importance of Profile View for Mass Resolution
Centroid View
Profile View
Most users view centroided spectra, but the MS operates in profile mode
Page 11
Zoom on MSD mass peaks: 0.1 u steps
Baseline resolution between
m/z 614 and 615 not quite
achieved
614.0
614.1 613.9
615.0
Page 12
Similar plot from 7200 Q-TOF . . .
614.0
614.1
615.0
Baseline
Resolution
As high resolution
holds great
benefit for GC
separations . . .
High resolution
hold benefits for
mass spectra . . .
Page 13
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/FWHM
Mass Accuracy: Δmz=dm/mz*106,
parts per million (ppm)
PFTBA mass 614
C12F24N=613.964203
1 Da.
1 Da.
Page 14
Comparing Quad & TOF
10
100
1000
10000
100000
0 200 400 600 800 1000 1200
Re
solv
ing
Po
we
r
Mass (amu)
Resolving Power
Quad TOF
0.001
0.01
0.1
1
0 200 400 600 800 1000 1200
pe
ak w
idth
, am
u
Mass (amu)
Peak Width
Quad TOF
TOF has constant Resolving Power
(peak-width changes with mass)
Quads operate with constant peak-width
(Resolving Power changes with mass)
Page 15
240.1218
240.0785
Flurenol methyl ester
m/z = 240.0781
Mass error = 1.7 ppm
Dimetilan
m/z = 240.1217
Mass error = 0.4 ppm
~13,500 resolution FWHM
High Res TOF to increase mass selectivity Appears as Single 240 u Mass Peak for Any Unit Mass Resolution MS
15
No Internal Reference Mass (IRM)
corrections applied
Δ m/z = 0.0433
Page 16
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)
Page 17
= +
Let’s have a look at the system first
It’s our newest GC/MS . . .
built upon many well proven parts:
Almost one thousand 7000 TQs
Over one thousand 6500 TOFs and Q-TOFs
Many thousand 7890 GCs
Page 18
GC/Q-TOF: Combining 7000 & 6500 Technologies
• Increased selectivity from accurate mass measurements
• Rapid screening of targets with high data rate MS
• Structural elucidation of unknowns by MS/MS
Target applications: Metabolomics, Natural Products, High End Research,