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QTRAP® Functionality: Is it useful to toxicology labs?

2014 AB SCIEX - RUO-MKT-11-1723-A QTRAP functionality : is it useful to toxicology labs? For Research Use Only. Not for use in diagnostic procedures 2 2014 AB SCIEX - RUO-MKT-11-1723-A Overview QTRAP technology Hardware overview and scan functions QTRAP vs. triple quadrupole increasing confidence in compound identification Unique QTRAP MRM-EPI with library searching increasing selectivity for quantitation Unique QTRAP MRM3 to remove interferences More information to identify unknown compounds Combining the power of high sensitivity and fast MS, MS/MS, MS3 and enhanced resolution scanning 3 2014 AB SCIEX - RUO-MKT-11-1723-A Why talking about QTRAP Technology Almost 10 Years After First Launch?

2 © 2014 AB SCIEX - RUO-MKT-11-1723-A Overview QTRAP® technology –Hardware overview and scan functions –QTRAP® vs. triple quadrupole Increasing confidence in compound identification

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Transcription of QTRAP® Functionality: Is it useful to toxicology labs?

1 2014 AB SCIEX - RUO-MKT-11-1723-A QTRAP functionality : is it useful to toxicology labs? For Research Use Only. Not for use in diagnostic procedures 2 2014 AB SCIEX - RUO-MKT-11-1723-A Overview QTRAP technology Hardware overview and scan functions QTRAP vs. triple quadrupole increasing confidence in compound identification Unique QTRAP MRM-EPI with library searching increasing selectivity for quantitation Unique QTRAP MRM3 to remove interferences More information to identify unknown compounds Combining the power of high sensitivity and fast MS, MS/MS, MS3 and enhanced resolution scanning 3 2014 AB SCIEX - RUO-MKT-11-1723-A Why talking about QTRAP Technology Almost 10 Years After First Launch?

2 Technical improvements in hardware and software throughout the years, Scheduled MRM algorithm, Linear Accelerator trap Leading forensic laboratories increasingly employ QTRAP based methods Shift from pure target quantitiation to multi-target screening and non-target screening Availability of MS/MS libraries, increasing number of compounds in libraries, improving spectral quality, optimized library search algorithm Need for increased selectivity for quantitation 4 2014 AB SCIEX - RUO-MKT-11-1723-A Technology Overview 5 2014 AB SCIEX - RUO-MKT-11-1723-A LINAC collision cell Q2 QTRAP Technology Hybrid Triple Quadrupole Linear Ion Trap (LIT) Ion detection Ion filtering Ion transport Ion production Ion filtering Fragmentation Turbo V source Curtain Gas interface Q0 Q1 Q3 LIT Trapping / Scanning 6 2014 AB SCIEX - RUO-MKT-11-1723-A QTRAP Scan Functions 7 2014 AB SCIEX - RUO-MKT-11-1723-A QTRAP Features A QTRAP system is two different mass spectrometers under one hood.

3 All triple quadrupole scan functions ( MRM, Scheduled MRM algorithm, precursor scan, neutral loss scan) No compromise in triple quadrupole performance, no loss in sensitivity and no loss in selectivity A QTRAP system offers additional features. Fast and sensitive MS scan Fast and sensitive MS/MS scan Fast and sensitive MS/MS/MS scan Highly selective MRM3 Enhanced Resolution scan for high selectivity quantitation All scan types can be combined in Information Dependent Acquisition (IDA) methods to maximize information per sample 8 2014 AB SCIEX - RUO-MKT-11-1723-A Multiple Reaction Monitoring (MRM) 9 2014 AB SCIEX - RUO-MKT-11-1723-A Multiple Reaction Monitoring (MRM) Highest selectivity and sensitivity for quantitation Mass filtering in both Q1 and Q3: fast, sensitive and selective LINAC collision cell (Linear Accelerator).

4 Shortest dwell times per MRM transition without cross talk Scheduled MRM algorithm: maximum number of MRM transitions and optimimal accuracy and reproducibility 10 2014 AB SCIEX - RUO-MKT-11-1723-A Identical MRM Performance (Signal and S/N) using Triple Quad and QTRAP Systems Triple Quad 5500 QTRAP 5500 11 2014 AB SCIEX - RUO-MKT-11-1723-A Enhanced Product Ion (EPI) Scan 12 2014 AB SCIEX - RUO-MKT-11-1723-A Trapping and Scanning in a Linear Ion Trap Exit lens (1) Trapping Entrance lens (2) Scanning 13 2014 AB SCIEX - RUO-MKT-11-1723-A Enhanced Product Ion Scan (EPI) Fast and sensitive MS/MS scan Precursor ion filtering in Q1 Fragmentation in the LINAC collision cell Trapping in Q3 (fixed or dynamic fill time)

5 Scanning of fragment ions at 4000 Da/s and up to 20,000 Da/s (QTRAP 5500 systems) 14 2014 AB SCIEX - RUO-MKT-11-1723-A Addition of axial fields within the linear ion trap Pulsed gas supply at the end of the linear ion trap Linear Accelerator Trap Technology Move ions towards the extraction region just before the mass scan Increased ion trap sensitivity Faster scan speeds Overall reduction of cycle time More efficient in-trap fragmentation Reduced cooling time Shorter MRM3 and MS3 cycle time More Efficient In-Trap Fragmentation 15 2014 AB SCIEX - RUO-MKT-11-1723-A Example MS/MS QTRAP vs. QqQ Higher Sensitivity Maintaining the Characteristic Fragmentation Pattern 16 2014 AB SCIEX - RUO-MKT-11-1723-A Information Dependent Acquisition (IDA) MRM EPI 17 2014 AB SCIEX - RUO-MKT-11-1723-A intensity threshold 297 159 69 173 255 176 201 81 141 109 115 Information Dependent Acquisition (IDA)

6 Multi-Target Screening and Quantitation with MS/MS Identification Threshold Library Search Scheduled MRM survey EPI 18 2014 AB SCIEX - RUO-MKT-11-1723-A increasing confidence in compound ID Advantage of QTRAP Technology for Multi-Target Screening with Identification Triple Quad Quantitation ID with MRM ratio Quantitation ID with MRM ratio ID with MS/MS library searching QTRAP system Q3/LIT Q2 Q1 Q3 Q2 Q1 19 2014 AB SCIEX - RUO-MKT-11-1723-A MRM-EPI to Quantify and Identify Molecular Fingerprint for Highest confidence in Compound Identification 20 2014 AB SCIEX - RUO-MKT-11-1723-A MRM of Oxazepam Acquired spectrum Library spectrum of Oxazepam (Detection) (Identification) MS/MS Library Search at Low Levels Good Library Match Although only 3400 cps in MRM Mode Example 1: Detection/identification For Research Use Only.

7 Not for use in diagnostic procedures 21 2014 AB SCIEX - RUO-MKT-11-1723-A Example 2: 700-drug screening For Research Use Only. Not for use in diagnostic procedures 22 2014 AB SCIEX - RUO-MKT-11-1723-A QTRAP Acquisition and Data Processing Workflow with MasterViewTM Screening and identification followed by quantitation and confirmation : MasterView (single MRM only?) MRM Pro: MultiQuant For Research Use Only. Not for use in diagnostic procedures 23 2014 AB SCIEX - RUO-MKT-11-1723-A Method Verification: 40 Drugs at 10 ng/mL MS/MS spectra collected for all drugs with corresponding matching library spectra 24 2014 AB SCIEX - RUO-MKT-11-1723-A Unknown Screening and Identification Control - standard 10 ng/mL Unknown 1 Alprazolam positive identification.

8 RT and Library Hit Quick Single Point Calibration Quantification- 72ng/mL Methadone acquired MS/MS spectrum Methadone Library MS/MS spectrum 25 2014 AB SCIEX - RUO-MKT-11-1723-A Enhanced MS (EMS) Scan 26 2014 AB SCIEX - RUO-MKT-11-1723-A information to detect and identify compounds Advantage of QTRAP Technology for Unknown Screening and Identification Triple Quad MRM Quantitation ID with MRM ratio Low sensitivity and slow MS and MS/MS MRM Quantitation ID with MRM ratio High sensitivity and fast MS, MS/MS, MS/MS/MS, and ER QTRAP system Q3/LIT Q2 Q1 Q3 Q2 Q1 27 2014 AB SCIEX - RUO-MKT-11-1723-A Enhanced MS Scan (EMS) Fast and sensitive MS scan No Precursor ion filtering in Q1 No Fragmentation in the LINAC collision cell Trapping in Q3 (fixed or dynamic fill time) Scanning of fragment ions at 4000 Da/s and up to 20,000 Da/s (QTRAP 5500 systems) 28 2014 AB SCIEX - RUO-MKT-11-1723-A threshold, DBS 297 159 69 173 255 176 201 81 141 109 115 Information Dependent Acquisition (IDA) Non-Target Screening MS/MS Identification Library Search EMS survey EPI Threshold 29 2014 AB SCIEX - RUO-MKT-11-1723-A General Unknown Screening on QTRAP XIC of EMS peak ( ) Acquired spectrum Library spectrum of Dextromethorphan (Detection) (Identification) Example.

9 EMS-EPI For Research Use Only. Not for use in diagnostic procedures 30 2014 AB SCIEX - RUO-MKT-11-1723-A MRM3 Quantitation 31 2014 AB SCIEX - RUO-MKT-11-1723-A increasing selectivity for quantitation Advantage of with QTRAP Technology for Quantitation and Identification Triple Quad MRM Quantitation ID with MRM ratio MRM Quantitation ID with MRM ratio MRM3 Quantitation QTRAP system Q3/LIT Q2 Q1 Q3 Q2 Q1 32 2014 AB SCIEX - RUO-MKT-11-1723-A MRM3 Precursor selection in Q1. Collisional activation in the Q2 Qurved LINAC collision cell Trapping of first-generation fragment ions in the Linear Accelerator Trap Isolation of 2nd precursor in the LIT by RF/DC isolation.

10 Collisional activation of 2nd precursor by Single Frequency Excitation 2nd generation fragments are scanned out of the Linear Accelerator Trap During steps 3-6, ions for the next cycle are accumulated in Q0 for enhanced sensitivity (Q0 Trapping). 33 2014 AB SCIEX - RUO-MKT-11-1723-A MRM vs. MRM3 THC-COOH in Human Hair 100 pg/mL Solvent vs. Matrix XIC of -MRM (3 pairs): Da , min01000200030004000500060006706I n t e n s i t y , c p !!- Noise -S/N = Int.(Subt.)= + (Noise)= +2 TIC of -MS3 ( ),( ): from Sample ..Max. , n t e n s i t y , c p !!- Noise -S/N = Int.(Subt.)= + (Noise)= +4 XIC of -MRM (3 pairs): Da from ..Max. , n t e n s i t y , c p of -MS3 ( ),( ): from Sample.


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