Slide 1: Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library
Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Lena N. Jeong1, Michael R. Noë2, Niti H. Shah2, Saibal Chakraborty2, John Miller IV2, I. Gene Gillman1 1. Juul Labs, Inc. 2. Altria Client Services, LLC. Juul Labs Inc. TM and © 2020
Slide 2: Introduction
2 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Introduction PMTA guidance for ENDS recommends: “a list of uniquely identified constituents or chemicals, including … other toxic chemicals contained within the product or delivered
Slide 3: Non-Targeted Analysis of ENDS by GC-MS
3 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Non-Targeted Analysis of ENDS by GC-MS Sample Collection Data Acquisition Data Processing Compound Identification Interpretation Compound categorization and rationalization Comparis
Slide 4: Non-Targeted Analysis: Compound Identification
4 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Non-Targeted Analysis: Compound Identification • Many published NTA studies rely heavily on NIST and/or other pre-established vendor libraries for compound identification • There ar
Slide 5: Mass Spectral Libraries – Comparison of Match Factor Threshold
5 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Mass Spectral Libraries – Comparison of Match Factor Threshold JUUL Golden Tobacco 5.0% Aerosol NTA Constituents* Mass Spectral Database Match Factor ≥ 80 Match Factor < 80 267,376
Slide 6: Identification Comparison
6 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Identification Comparison Sample set: Golden Tobacco 5% aerosol NIST identifications were compared to custom library search results 10 out of 82 (~12%) accurate identifications by N
Slide 7: Impact of Matrix Effects on Compound Identification
7 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Impact of Matrix Effects on Compound Identification Benzoic acid PG VG Nicotine PG – Propylene glycol; VG – Vegetable glycerin Juul Labs Inc. TM and © 2020 Juul Labs, Inc. This pres
Slide 8: Impact of Matrix Effects on Compound Identification
8 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Impact of Matrix Effects on Compound Identification Match Factor “Good” match score, but 82.15 incorrect identification 2-(2,3-Dimethyl-oxiran-2-yl)-pyridin-1-ol Match Factor 92.65
Slide 9: Improved Match Factor
9 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Improved Match Factor Benzoic acid PG VG Nicotine PG – Propylene glycol; VG – Vegetable glycerin Juul Labs Inc. TM and © 2020 Juul Labs, Inc. This presentation is intended for shari
Slide 10: Improved Match Factor
10 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Improved Match Factor Match Factor 72.64 Correct identification Differences in ion ratios Match Factor Component RT = 6.00 min 96.87 Library RT = 6.00 min Matrix matched Trimethylp
Slide 11: Absence in NIST Database
11 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Absence in NIST Database Benzoic acid PG VG Nicotine PG – Propylene glycol; VG – Vegetable glycerin Juul Labs Inc. TM and © 2020 Juul Labs, Inc. This presentation is intended for s
Slide 12: Absence in NIST Database
12 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Absence in NIST Database Incorrect identification due to absence of compound mass spectrum. Match Factor 63.46 Initially labeled as an unknown compound Match Factor Component RT =
Slide 13: Inconsistent Compound Identification
13 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Inconsistent Compound Identification NIST Search Identification Match Factor 5,5-Dimethyl-2-benzyloxy-2-{[4'-nitrophenyl]methoxy}-1,3,4- Sample 1 74.42 oxadiazoline 2-[4,5-dimethox
Slide 14: Summary
14 Compound Identification Process for GC-MS Non-Targeted Analysis of JUUL Aerosol using a Custom Mass Spectral Library Summary • Limitations using NIST database only search for chemical identification of ENDS aerosol: • < 20 % of the detected compounds had an acceptable tentative identification (ma