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Breaking Boundaries, not Ions Nathan Eno GC/Q-TOF and LC/TOF Product Manager 07 Jun 2017 June 13, 2017 ASMS New Frontiers with GC/Q-TOF 1 Identify Quantify Simplify
Breaking Boundaries, not Ions
Nathan Eno GC/Q-TOF and LC/TOF Product Manager 07 Jun 2017
June 13, 2017 ASMS
New Frontiers with GC/Q-TOF
1
Identify Quantify Simplify
NOTICE!
Real Data Ahead!
June 13, 2017 ASMS 2
Image source: https://upload.wikimedia.org/wikipedia/commons/0/04/Nullarbor_warning_signs%2C_2012.jpg
A Brief History of Time-of-Flight (in Agilent)
June 13, 2017 Agilent Confidential 3
7200A 7200B Future
Performance Specification enhancements
Robustness improvements Novel Signal Processing Targeted Screening (All Ions
workflow)
Initial Platform based on 40 year HP/Agilent legacy in MS leadership
Industry-First and only High Resolution GC/Q-TOF
Broad market acceptance
Confident
Identification
Accurate
Quantification Powerful
Exploration
Drastic expansion in the performance space for GC/MS
Agilent listened to the user community and designed the ultimate GC/Q-TOF for their needs
The Agilent 7250 GC/Q-TOF
June 13, 2017 Confidentiality Label 4
High Resolution and Mass Accuracy
Sensitive Low Energy EI
Simultaneous High Resolution and Wide Dynamic Range
Reproducible Spectral Performance
Backflush-ready Agilent
7890B GC
Confident Identification
Multiple, Independent Degrees of Compound Confirmation
June 13, 2017 ASMS 5
PPM %13C
ID
Resolving Power & Mass Accuracy
June 13, 2017 Confidentiality Label 6
Legacy Platform High Resolution Mode matrix: avocado analyte level: 5 ppb (50% of MRL)
0.8 ppm (0.15 mDa) R=24645
Compound: Thiamethoxam
20.3 ppm
ND
0.8 ppm R=25705
7250 GC/Q-TOF matrix: avocado analyte level: 5 ppb (50% of MRL)
Improved Precision from Mass Accuracy
Agilent Confidential 7
(mainlib) Benzene, 1,2-dibromo-
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
38
50
60
75
81 91 104
118
129
155
236
Br
Br
Compound: 1,2 Dibromobenzene
154.9491
154.9491+/- 50 ppm
233.8674 +/- 50 ppm
233.8674
154.9491+/- 20 ppm
233.8674 +/- 20 ppm
6 replicates: RSD 11.25%
RSD 6.7%
29 Mar 2017
Legacy Platform High Resolution Mode matrix: 1% juniper berry oil
7250 GC/Q-TOF matrix: 1% juniper berry oil
Image source: https://commons.wikimedia.org/wiki/File:Juniperus_communis_cones.jpg
Image source: https://commons.wikimedia.org/wiki/File:Juniperus_communis_cones.jpg
Isotopic Fidelity
June 13, 2017 Confidentiality Label 8
Compound: Dodecane
M
M+1 M+2
Theoretical Isotopic Distribution
172.2097 [C12 H26]+
100%
13.28% 0.81%
matrix: solvent (RI ladder)
Tools for Isotopic Fidelity
June 13, 2017 Confidentiality Label 9
matrix: solvent
Library Quality Spectra
June 13, 2017 Confidentiality Label 10
S Compound: Dichlorvos
matrix: solvent (PCDL creation)
In-Spectrum Dynamic Range
June 13, 2017 Confidentiality Label 11
Compound: Phosphorylethanolamine, 4TMS
2.8 ppm
2.3 ppm
2.8 ppm 3.3 ppm
1.1 ppm
0.6 ppm 2.5 ppm
(mainlib) Phosphorylethanolamine, 4TMS derivative
60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
59
73
86
100
114
130147
188
207225 240
283
299
315
328
341 387
414
429
N
Si
Si
OP
O
O
O
Si
Si
Over 4 Decades (10,000+ : 1)
In-Spectrum Dynamic Range in complex matrix
with mass accuracy:
Trace Detection with Coelution
≈ 4*106 counts
≈ 240 counts
matrix: mouse lung extract
Image source: https://commons.wikimedia.org/wiki/File:Lungs_diagram_detailed.svg
12
Compound: Dibromophenyl ether
matrix: combustion extract
S
SureMass Signal Processing
June 13, 2017 Confidentiality Label 13
Ridge Feature
RT
m/z
Conventional Deconvolution (Nominal Mass)
SureMass Signal Processing (Profile Accurate Mass)
Accurate Quantification
Linear Dynamic Range unbounded by matrix, spectral rate or mass range
June 13, 2017 ASMS 14
R2
R^2 = 0.99919803
Quantitative Linear Dynamic Range
June 13, 2017 Confidentiality Label 15
Compound: Fonofos
3.5+ Orders of Magnitude Linear Dynamic Range in
complex matrix
Excellent Linearity
Consistent Response Factors
Fonofos - 10 Levels, 10 Levels Used, 32 Points, 32 Points Used, 0 QCs
Concentration (ng/ml) -50 0 50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 800 850 900 950 1000 1050
R e s p
o n s e
s
7 x10
-0.1
-0.05
0
0.05
0.1
0.15
0.2
0.25
0.3
0.35
0.4
0.45
0.5
0.55
0.6
0.65
0.7
0.75
0.8
0.85
0.9
0.95
1
1.05
y = 10221.077352 * x - 2814.193685
Type:Linear, Origin:Ignore, Weight:1/x
matrix: avocado
0.5 ng/mL 1.0 ng/mL 5.0 ng/mL
10.0 ng/mL 20.0 ng/mL
100.0 ng/mL
200.0 ng/mL
500.0 ng/mL
1,000.0 ng/mL
50.0 ng/mL
Powerful Exploration
Identification and Elucidation workflows enabled by breakthrough technology
June 13, 2017 ASMS 16
June 13, 2017 Confidentiality Label 17
70 eV
17 eV matrix: mouse lung extract
12 eV matrix: mouse lung extract
Compound: Kynurenine
Absolute abundance of M+ higher than at 70 eV
M+ becomes base ion
Image source: https://commons.wikimedia.org/wiki/File:Lungs_diagram_detailed.svg
matrix: mouse lung extract
Low Energy EI
Based on the High Efficiency Source Optimized for Low Energy EI: • Stronger axial magnet • Modified lens geometry • Centered filament
Proprietary Low Energy EI Source
Low Energy Compound Identification in Complex Matrix
18
70 eV matrix: gas oil
15 eV matrix: gas oil
10 eV matrix: gas oil
Achieve additional compound selectivity with challenging matrices • Preserve/Confirm
molecular ion • Reduce matrix
fragment signal
Compound: 3,5-dimethylbenzothiophene
MS/MS and Molecular Structure Correlator
19
MS/MS Spectrum using tentative molecular ion as precursor (♦)
Low Energy EI MS/MS and Molecular Structure Correlator
20
Propose fragment structures with High Resolution Accurate
Mass MS/MS data and services like ChemSpider and PubChem
June 13, 2017 ASMS 21
MassHunter Qualitative Analysis
MassHunter Quantitative Analysis
MassHunter PCDL Manager
MassHunter Reporting
MassHunter Acquisition
MassHunter Profinder
MassHunter Unknowns Analysis
Mass Profiler Professional
ID Browser MassHunter Acquisition
Pathway Architect
MassHunter Profinder
MassHunter Unknowns Analysis
Mass Profiler Professional MassHunter Acquisition
Sample Class Predictor
MassHunter Qualitative Analysis
MassHunter Profinder MassHunter
Unknowns Analysis
MassHunter Acquisition
Molecular Structure Correlator
Online Resources
SCREEN PROFILE
IDENTIFY AND ELUCIDATE CLASS PREDICT
June 13, 2017 Confidentiality Label 22
The Agilent 7250 GC/Q-TOF
The Future of GC/HRAM MS is here!
Identify Quantify Simplify
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June 13, 2017 ASMS 23
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