Transcript LC/MS Application Kit Sales Presentation

All Ions MS/MS
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High Productivity Forensic
Screening with More
Confident Identification
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July 7, 2015
Topics
Screening vs.
Targeted Analysis
What is All Ions
MS/MS?
Drug Screening with
All Ions MS/MS
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Non-Target Screening vs. Targeted Quantitation
Targeted Quantitation
Non-Target Screening
LC/QQQ
LC/TOF or LC/Q-TOF
Benefits:
Analysis Options:
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Most Sensitive Technique
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MS only screening
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Good Quantitative Results
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MS/MS with accurate mass library
for confident identification
Drawbacks:
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Limited number of analytes
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Non-target compounds undetected
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Benefits:
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Detect, Quantify, and Identify
hundreds or thousands of
compounds in a single injection
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Reanalyze old sample data any time
without reinjection upon discovery of
new compounds
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Non-Target Forensic Screening
The Value of the Agilent Solution
• Robust hardware
• Sample Preparation Products
• HPLC and UHPLC Columns
• Automated software workflows
• Comprehensive Accurate
Mass Libraries
• LC/MS Application Kits
• First-class service and
application support
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Agilent Forensic Toxicology PCDL
Database with 9,000+ Compounds
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Designer Drugs
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Hallucinogens
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Stimulants
 Accurate Mass Correction
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Opioids
 Molecular Structure
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Benzodiazepines
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Hypnotics
 Quality Controlled
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Neuroleptics
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Barbituates
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Antidepressants
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Antiepileptics
 CAS Number/PubChem Link
Library spectra for 3,000+ Compounds
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Topics
Screening vs.
Targeted Analysis
What is All Ions
MS/MS?
Drug Screening with
All Ions MS/MS
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July 7, 2015
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
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Low energy spectrum
Shows
Precursor
Ions
High energy spectrum
Shows
Fragment
Ions
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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
Software automatically
matches precursors with
fragment ions:
Coelution Plot with
Coelution Score
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All Ions MS/MS: What is the Value?
• More Confident Identification
• Simple Method Set Up
• High Productivity
Software Workflow
• Reanalyze Old Samples
Without Reinjection
to Find New Compounds
• Forensic Toxicology PCDL
and Application Kit with 9,000+
Forensic Compounds of Interest
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July 7, 2015
Topics
Screening vs.
Targeted Analysis
What is All Ions
MS/MS?
Drug Screening with
All Ions MS/MS
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July 7, 2015
Application of All Ions MS/MS
Untargeted Drug Screening in Postmortem Blood
Purpose of Application:
• Evaluate Efficiency of All Ions MS/MS
Workflow
• Unambiguously Identify Coeluting Analytes
at Different Concentrations
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Experimental
Untargeted Drug Screening in Postmortem Blood
• Preparation of post-mortem blood samples
• Liquid/liquid extraction with 90:10 acetonitrile:ethanol
• 250 mg blood + 500 µL extraction solvent
• 2 µL of extract injected
• Run time: 12 minutes
• Two Analyses:
• 30-compound test standard
• Blood sample spiked at 0.1 µg/g
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Evaluation of All Ions MS/MS Automated Workflow
Untargeted Drug Screening in Postmortem Blood
Step 1: Find by Formula Extracts Precursors using PCDL database
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Evaluation of All Ions MS/MS Automated Workflow
Untargeted Drug Screening in Postmortem Blood
Step 2: Extract Corresponding Fragment Ions
Fragments from PCDL
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Evaluation of All Ions MS/MS Automated Workflow
Untargeted Drug Screening in Postmortem Blood
Step 3: Precursor and Fragment Correlation/Coelution
Overlaid Precursor and
Fragment Ion
Chromatograms
Coelution Plot
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Differentiation and Identification of Isomers
Untargeted Drug Screening in Postmortem Blood
Alprazolam
Coeluting with
~50x
Concentration
Difference
Methadone
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Differentiation and Identification of Isomers
Untargeted Drug Screening in Postmortem Blood
Similar precursor
m/z values and
overlapping isotopic
clusters
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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
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July 7, 2015
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
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High Productivity: Compound Details View
Compound List
Overlaid
Chromatograms
Compound ID Results
Low Energy (MS) Spectrum
High Energy Fragment Spectrum
Co-elution Plot
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Conclusions
• All Ions MS/MS Increases Confidence in ID
• Simple Method Setup
• Automated data processing
• Accurate Mass MS/MS Library Extraction
• Coelution Plot with Coelution Score
• Reanalyze data any time, without reinjection of samples
• Review data quickly, increasing productivity
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July 7, 2015