MS/MS-libraries with triple quadrupole-tandem mass spectrometers for drug identification and drug screening

Weinmann, Wolfgang; Gergov, Merja; Goerner, Mylène

doi:10.1051/analusis:2000280934

Cited by 42 publications

(28 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Instead of the use of in-source CID on a single quadrupole instrument, CID in MS-MS on a triple quadrupole instrument has been used to build mass spectral libraries to be applied in STA (Weinmann et al, 2000a;Weinmann, Gergov, & Goerner, 2000b;Gergov et al, 2000). Alternatively, the building of a mass spectral library for STA on ion-trap instruments has been described (Baumann et al, 2000).…”

Section: Systematic Toxicological Screeningmentioning

confidence: 99%

Fragmentation of toxicologically relevant drugs in positive‐ion liquid chromatography–tandem mass spectrometry

Niessen¹

2011

Mass Spectrometry Reviews

View full text Add to dashboard Cite

The identification of drugs and related compounds by LC-MS-MS is an important analytical challenge in several application areas, including clinical and forensic toxicology, doping control analysis, and environmental analysis. Although target-compound based analytical strategies are most frequently applied, at some point the information content of the MS-MS spectra becomes relevant. In this article, the positive-ion MS-MS spectra of a wide variety of drugs and related substances are discussed. Starting point was an MS-MS mass spectral library of toxicologically relevant compounds, available on the internet. The positive-ion MS-MS spectra of ∼570 compounds were interpreted by chemical and therapeutic class, thus involving a wide variety of drug compound classes, such benzodiazepines, beta-blockers, angiotensin-converting enzyme inhibitors, phenothiazines, dihydropyridine calcium channel blockers, diuretics, local anesthetics, vasodilators, as well as various subclasses of anti-diabetic, antidepressant, analgesic, and antihistaminic drugs. In addition, the scientific literature was searched for available MS-MS data of these compound classes and the interpretation thereof. The results of this elaborate study are presented in this article. For each individual compound class, the emphasis is on class-specific fragmentation, as discussing fragmentation of all individual compounds would take far too much space. The recognition of class-specific fragmentation may be quite informative in determining the compound class of a specific unknown, which may further help in the identification. In addition, knowledge on (class-specific) fragmentation may further help in the optimization of the selectivity in targeted analytical approaches of compounds of one particular class.

show abstract

Section: Systematic Toxicological Screeningmentioning

confidence: 99%

Fragmentation of toxicologically relevant drugs in positive‐ion liquid chromatography–tandem mass spectrometry

Niessen¹

2011

Mass Spectrometry Reviews

View full text Add to dashboard Cite

show abstract

“…Only small libraries of product ion mass spectra of [M + H] + and [M − H] − ions have been reported for some 400 drugs. [14] On the other hand, structural analysis based on the collision-induced dissociation (CID) spectra of peptide [M + H] + and [M − H] − ions and related biomolecules is straightforward and well documented, and large libraries concerning the mass spectra of these compounds are available. [15] Therefore, the MS/MS study of several different classes of substances is necessary to furnish information about their fragmentation pathways.…”

Section: Introductionmentioning

confidence: 99%

Gas‐phase dissociation of 1,4‐naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry

et al. 2009

View full text Add to dashboard Cite

Gas-phase dissociation pathways of deprotonated 1,4-naphthoquinone (NQ) derivatives have been investigated by electrospray ionization tandem mass spectrometry (ESI-MS/MS). The major decomposition routes have been elucidated on the basis of quantum chemical calculations at the B3LYP/6-31 + G(d,p) level. Deprotonation sites have been indicated by analysis of natural charges and gas-phase acidity. NQ anions underwent an interesting reaction under collision-induced dissociation conditions, which resulted in the radical elimination of the lateral chain, in contrast with the even-electron rule. Possible pathways have been suggested, and their mechanisms have been elucidated on the basis of Gibbs energy and enthalpy values for the anions previously described at each pathway.

show abstract

“…Two reviews highlight the field [10,11]. Some systematic approaches to the setup of libraries have been undertaken, including data for morphine and codeine [12][13][14]. However, none of these studies compared data of ion trap and triple quad systems.…”

mentioning

confidence: 99%

Electrospray tandem mass spectrometric investigations of morphinans

Raith

Neubert

Poeaknapo

et al. 2003

J. Am. Soc. Mass Spectrom.

View full text Add to dashboard Cite

In this study positive ESI tandem mass spectra of the [M ϩ H] ϩ ions of morphinan alkaloids obtained using an ion trap MS were compared with those from a triple quadrupole MS. This allows to assess the differences of the tandem-in-time versus the tandem-in-space principle, often hampering the development of ESI MS/MS libraries. Fragmentation pathways and possible fragment ion structures were discussed. In order to obtain elemental composition, accurate mass measurements were performed. According to the MS/MS fragmentation pathway, the investigated compounds can be grouped into 4 subsets: (1) morphine and codeine, (2) morphinone, codeinone, and neopinone, (3) thebaine and oripavine, (4) -7] or CE/ESI-MS [8,9], mostly from a forensic point of view. Frequently fragmentation by CID is described and applied as LC/MS/MS. Two reviews highlight the field [10,11]. Some systematic approaches to the setup of libraries have been undertaken, including data for morphine and codeine [12][13][14]. However, none of these studies compared data of ion trap and triple quad systems. Most of the morphinan type substances have been investigated before by electron impact ionization MS [15][16][17]. Tandem MS instrumentation and the principles of operation have been extensively discussed in the literature [18]. In contrast to magnetic sector instruments, triple quadrupole, quadrupole ion trap, and quadrupole time-of-flight are all considered to perform low collision energy fragmentation. Nevertheless, the obtained tandem mass spectra can look remarkably different. Although the structure elucidation potential of CID was early recognized [19], the setup of ESI-MS/MS libraries was hampered by lacking reproducibility. This article provides comparable ion trap and triple quadrupole MS/MS data of all discussed substances. Accurate mass data of selected morphinans were obtained by quadrupole time-of-flight and FT-ICR mass spectrometry, respectively.

show abstract

MS/MS-libraries with triple quadrupole-tandem mass spectrometers for drug identification and drug screening

Cited by 42 publications

References 13 publications

Fragmentation of toxicologically relevant drugs in positive‐ion liquid chromatography–tandem mass spectrometry

Fragmentation of toxicologically relevant drugs in positive‐ion liquid chromatography–tandem mass spectrometry

Gas‐phase dissociation of 1,4‐naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry

Electrospray tandem mass spectrometric investigations of morphinans

Contact Info

Product

Resources

About