Application of electrospray ionization product ion spectra for identification with atmospheric pressure matrix‐assisted laser desorption/ionization mass spectrometry – a case study with seized drugs

Östman, Pekka; Ketola, Raimo A.; Ojanperä, Ilkka

doi:10.1002/dta.1419

Cited by 3 publications

(4 citation statements)

References 37 publications

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“…Large diverse spectral databases such as NIST and MassBank contain ion trap, QqQ, QTOF, and other MS/MS spectra. If QTOF data are searched against an ion trap library, the hit scores will be different from an approach where QTOF spectra are searched in QTOF libraries . It is always best practice to search similar instrument types against their reference spectra …”

Section: Ms/ms Search Algorithms and Scoringmentioning

confidence: 99%

“…If QTOF data are searched against an ion trap library, the hit scores will be different from an approach where QTOF spectra are searched in QTOF libraries. 104,113,114 It is always best practice to search similar instrument types against their reference spectra. 115 Second, the true "experimental mass accuracy" for each run or set of experiments has to be determined with internal or external reference compounds or quality check mixtures that contain known compounds.…”

Section: Reports From Several Critical Assessment Of Small Moleculementioning

confidence: 99%

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Identification of small molecules using accurate mass MS/MS search

Kind

Tsugawa

Čajka

et al. 2017

Mass Spectrometry Reviews

372

325

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Tandem mass spectral library search (MS/MS) is the fastest way to correctly annotate MS/MS spectra from screening small molecules in fields such as environmental analysis, drug screening, lipid analysis, and metabolomics. The confidence in MS/MS-based annotation of chemical structures is impacted by instrumental settings and requirements, data acquisition modes including data-dependent and data-independent methods, library scoring algorithms, as well as post-curation steps. We critically discuss parameters that influence search results, such as mass accuracy, precursor ion isolation width, intensity thresholds, centroiding algorithms, and acquisition speed. A range of publicly and commercially available MS/MS databases such as NIST, MassBank, MoNA, LipidBlast, Wiley MSforID, and METLIN are surveyed. In addition, software tools including NIST MS Search, MS-DIAL, Mass Frontier, SmileMS, Mass++, and XCMS to perform fast MS/MS search are discussed. MS/MS scoring algorithms and challenges during compound annotation are reviewed. Advanced methods such as the in silico generation of tandem mass spectra using quantum chemistry and machine learning methods are covered. Community efforts for curation and sharing of tandem mass spectra that will allow for faster distribution of scientific discoveries are discussed.

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Section: Ms/ms Search Algorithms and Scoringmentioning

confidence: 99%

Section: Reports From Several Critical Assessment Of Small Moleculementioning

confidence: 99%

Identification of small molecules using accurate mass MS/MS search

Kind

Tsugawa

Čajka

et al. 2017

Mass Spectrometry Reviews

372

325

View full text Add to dashboard Cite

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“…These findings are supported by previous studies in which an ESI library was used together with other soft ionization sources. For instance, Östman et al [18] used ESI-derived MS/MS library spectra in the analysis of 39 seized drug samples with atmospheric pressure matrixassisted laser desorption/ionization. Similarly, Gwak and Almirall [19] applied ESI-derived spectra to detect 35 different NPS by ion mobility spectrometry coupled with QTOFMS in the direct analysis in real time (DART) mode.…”

Section: D U C T F O R M a T I O N O R S T E R E O I S O M E R I C mentioning

confidence: 99%

Development of a GC-APCI-QTOFMS library for new psychoactive substances and comparison to a commercial ESI library

et al. 2016

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Gas chromatography coupled to atmospheric pressure chemical ionization quadrupole time-of-flight mass spectrometry (GC-APCI-QTOFMS) was evaluated for the identification of new psychoactive substances (NPS). An in-house high mass resolution GC-APCI-QTOFMS test library was developed for 29 nitrogen-containing drugs belonging mostly to synthetic stimulants. The library was based on 12 intra-day measurements of each compound at three different collision energies, 10, 20 and 40 eV. The in-house library mass spectra were compared to mass spectra from a commercial library constructed by liquid chromatography-electrospray ionization (LC-ESI) QTOFMS. The reversed library search scores between the in-house GC-APCI library and the commercial LC-ESI library were compared once a week during a 5-week period by using data measured by GC-APCI-QTOFMS. The protonated molecule was found for all drugs in the full scan mode, and the drugs were successfully identified by both libraries in the targeted MS/MS mode. The GC-APCI library score averaged over all collision energies was as high as 94.4/100 with a high repeatability, while the LC-ESI library score was also high (89.7/100) with a repeatability only slightly worse. These results highlight the merits of GC-APCI-QTOFMS in the analysis of NPS even in situations where the reference standards are not immediately available, taking advantage of the accurate mass measurement of the protonated molecule and product ions, and comparison to existing soft-ionization mass spectral libraries. Graphical abstract Tandem mass spectra obtained from GC-APCI-QTOFMS are comparable to LC-ESI-QTOFMS library spectra.

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“… 77 However, mass spectra of 39 kinds of seized drugs produced by LC-ESI MS/MS were identified via AP MALDI MS by Pekka Östman et al in 2012, elucidating that different mass spectrometers could identify an unknown compound with a library established by different ion sources. 78 …”

Section: Applications Using Ap Maldimentioning

confidence: 99%