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All Ions MS/MS

All Ions MS/MS. High Productivity Forensic Screening with More Confident Identification. Topics. Non-Target Screening vs. Targeted Quantitation. Targeted Quantitation. Non-Target Screening. LC/TOF or LC/Q-TOF Analysis Options: MS only screening

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All Ions MS/MS

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  1. All Ions MS/MS High Productivity Forensic Screening with More Confident Identification Confidentiality Label

  2. Topics Confidentiality Label

  3. Non-Target Screening vs. Targeted Quantitation Targeted Quantitation Non-Target Screening LC/TOF or LC/Q-TOF Analysis Options: MS only screening MS/MS with accurate mass library for confident identification Benefits: Detect, Quantify, and Identify hundreds or thousands of compounds in a single injection Reanalyze old sample data any time without reinjection upon discovery of new compounds • LC/QQQ • Benefits: • Most Sensitive Technique • Good Quantitative Results • Drawbacks: • Limited number of analytes • Non-target compounds undetected Confidentiality Label

  4. Non-Target Forensic ScreeningThe Value of the Agilent Solution Confidentiality Label • 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

  5. Agilent Forensic Toxicology PCDL • Database with 9,000+ Compounds • Designer Drugs • Hallucinogens • Stimulants • Opioids • Benzodiazepines • Hypnotics • Neuroleptics • Barbituates • Antidepressants • Antiepileptics • Library spectra for 3,000+ Compounds • Accurate Mass Correction • Molecular Structure • Quality Controlled • CAS Number/PubChem Link Confidentiality Label

  6. Topics Confidentiality Label

  7. All Ions MS/MS-What is it? Shows Precursor Ions Low energy spectrum Shows Fragment Ions High energy spectrum Confidentiality Label • Step 1: Fragmentation without Isolation on TOF or Q-TOF • First Scan: Low fragmentation energy to analyze precursors • Second Scan: High fragmentation energy to analyze fragment ions

  8. All Ions MS/MS-What is it? Software automatically matches precursors with fragment ions: Coelution Plot with Coelution Score Confidentiality Label • Step 2: Software Extracts, Correlates, and Confirms • Find by Formula uses library to extract precursors from low energy MS channel • All Ions MS/MS uses library to extract fragments from high energy channel, gives coelution score

  9. All Ions MS/MS: What is the Value? Confidentiality Label • 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

  10. Topics Confidentiality Label

  11. Application of All Ions MS/MSUntargeted Drug Screening in Postmortem Blood Confidentiality Label • Purpose of Application: • Evaluate Efficiency of All Ions MS/MS Workflow • Unambiguously Identify CoelutingAnalytes at Different Concentrations

  12. ExperimentalUntargeted Drug Screening in Postmortem Blood Confidentiality Label • 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

  13. Evaluation of All Ions MS/MS Automated WorkflowUntargeted Drug Screening in Postmortem Blood Confidentiality Label Step 1: Find by Formula Extracts Precursors using PCDL database

  14. Evaluation of All Ions MS/MS Automated WorkflowUntargeted Drug Screening in Postmortem Blood Fragments from PCDL Confidentiality Label Step 2: Extract Corresponding Fragment Ions

  15. Evaluation of All Ions MS/MS Automated WorkflowUntargeted Drug Screening in Postmortem Blood Overlaid Precursor and Fragment Ion Chromatograms Coelution Plot Confidentiality Label Step 3: Precursor and Fragment Correlation/Coelution

  16. Differentiation and Identification of IsomersUntargeted Drug Screening in Postmortem Blood Alprazolam Methadone Confidentiality Label Coeluting with ~50x Concentration Difference

  17. Differentiation and Identification of IsomersUntargeted Drug Screening in Postmortem Blood Confidentiality Label Similar precursor m/z values and overlapping isotopic clusters

  18. Compound Confirmation-MethadoneUntargeted Drug Screening in Postmortem Blood Confidentiality Label Red outline overlays theoretical isotopic pattern and abundance with acquired precursor data for methadone Methadone confirmed with seven qualified fragments

  19. Compound Confirmation-AlprazolamUntargeted Drug Screening in Postmortem Blood Confidentiality Label Red outline overlays theoretical isotopic pattern and abundance with acquired precursor data for alprazolam Alprazolam confirmed with two qualified fragments, despite low concentration

  20. High Productivity: Compound Details View Compound List Compound IDResults Overlaid Chromatograms Low Energy (MS) Spectrum High Energy Fragment Spectrum Co-elution Plot Confidentiality Label

  21. Conclusions Confidentiality Label • 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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