Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules

Holčapek, Michal; Jirásko, Robert; Lísa, Miroslav

doi:10.1016/j.chroma.2010.02.049

Cited by 177 publications

(143 citation statements)

References 124 publications

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“…Importantly, as shall be seen from the results and discussion below, this assumption does not detract from the approach, as APPI response (or lack of one) is consistent with expectations derived from the proposed guideline. Ultimately, this work is similar in spirit to the studies done on mass spectra interpretation from other atmospheric pressure ionization sources [27]. We hope that the discussion of APPI response estimation based on fundamental principles of organic chemistry, aided by significantly expanded diversity of molecular targets considered here, shall be of use both to synthetic chemists and mass spectrometrists.…”

Section: Introductionmentioning

confidence: 70%

“…Generally, it is assumed that it is similar to the APCI limit, and some suggest that compounds below 3 kDa may be ionized [27]. With the sole exception of polymers, where signals exceeding 5 kDa were recently reported [70], to our knowledge no study to date explicitly demonstrated the ability of APPI to successfully ionize non-polymeric analytes above 2.5 kDa.…”

Section: Upper Mass Limit On Appi Ionizationmentioning

confidence: 96%

“…The upper mass ionization limit for APPI, although briefly mentioned in various articles and vendor manuals [27], has never been systematically evaluated. Generally, it is assumed that it is similar to the APCI limit, and some suggest that compounds below 3 kDa may be ionized [27].…”

Section: Upper Mass Limit On Appi Ionizationmentioning

confidence: 99%

See 2 more Smart Citations

A Functional Group Approach for Prediction of APPI Response of Organic Synthetic Targets

Zhurov

Menin

Franco

et al. 2015

J. Am. Soc. Mass Spectrom.

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Abstract. Atmospheric pressure photoionization (APPI) is a technique of choice for ionization of non-polar molecules in mass spectrometry (MS). Reported APPI-based studies tend to focus on a selected compound class, which may contain a variety of functional groups. These studies demonstrate that APPI response frequently differs substantially, indicating a certain dependence on the functional group present. Although this dependence could be employed for APPI response prediction, its systematic use is currently absent. Here, we apply APPI MS to a judiciously-compiled set of 63 compounds containing a number of diverse functional groups commonly utilized in synthesis, reactive functional groups, as well as those containing boron and silicon. Based on the outcome of APPI MS of these compounds, we propose and evaluate a simple guideline to estimate the APPI response for a novel compound, the key properties of which have not been characterized in the gas phase. Briefly, we first identify key functional groups in the compound and gather knowledge on the known ionization energies from the smallest analogues containing said functional groups. We then consider local inductive and resonance effects on said ionization energies for the compounds of interest to estimate the APPI response. Finally, application of APPI MS to compounds of interest considered herein demonstrated extended upper mass ionization limit of 3.5 kDa for non-polymeric compounds.

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Section: Introductionmentioning

confidence: 70%

Section: Upper Mass Limit On Appi Ionizationmentioning

confidence: 96%

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A Functional Group Approach for Prediction of APPI Response of Organic Synthetic Targets

Zhurov

Menin

Franco

et al. 2015

J. Am. Soc. Mass Spectrom.

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“…Another disadvantage is much narrower molecular weight range than in the case of ESI (<1000 Da). APCI offers better ionization efficiency of low polar compounds and lower ion suppression or matrix effects [1][2][3][4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Comparison of ESI and APCI sources in Q-TOF mass spectrometer in photodegradation study of selected psychotropic drugs

Trawiński

Skibiński

Komsta

2017

Acta Chromatographica

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Summary. Ultra high-performance liquid chromatography (UHPLC) coupled with highresolution quadrupole time-of-flight (Q-TOF) mass spectrometry was used for the preliminary photodegradation study of nine new generation psychotropic drugs. Based on the above method, two ionization sample modes -electrospray and atmospheric pressure chemical ionization were used for the registration of photodegradation profiles of the selected drugs. Multivariate chemometric analysis showed that electrospray ionization (ESI) method is more specific than atmospheric pressure chemical ionization (APCI) in high-resolution mass spectrometry (HR-MS) analysis of the analyzed psychotropic drugs. It was noticed that, with the use of ESI method, more potential photodegradation products can be identified and lower limits of its detection can be obtained.

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“…It was observed that in order for mixtures of analytes dissolved in the same solvent to be ionized, an acid concentration (modifier) above 0.4% (v/v) was necessary. Other peer reviewed literature has reported that as much as 5% modifier is required to prevent problems with ionization for electrospray ionization [110]. Solvents such as methanol are more easily ionized than acetonitrile, as a consequence of the differences in surface tensions that makes spraying of acetonitrile by ESI more difficult [47].…”

Section: Analysis Of Multiple Component Mixtures Utilizing Esi-ims-msmentioning

confidence: 99%

The Utilization of Chiral Ion Mobility Spectrometry for the Detection of Enantiomeric Mixtures and Thermally Labile Compounds

Holness¹

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The compounds separated included ephedrines and pseudoephedrines, that occur as impurities in confiscated amphetamine type substances (ATS) in an effort to determine the origin of these substances. The ESI-IMS-MS technique proved to be faster and more cost effective than traditional chromatographic methods currently used to conduct chiral separations such as gas and liquid chromatography. Both mass spectrometric and computational analysis revealed the separation mechanism of these chiral interactions allowing for further development to separate other chiral compounds by IMS. Successful separation of chiral compounds was achieved utilizing a variety of modifiers injected into the IMS drift tube. It was found that the modifiers themselves did not need to be chiral in nature and that achiral modifiers were sufficient in performing the required separations.The ESI-IMS-MS technique was also used to detect thermally labile compounds which are commonly found in explosive substances. The methods developed provided mass vii spectrometric identification of the type of ionic species being detected from explosive analytes as well as the appropriate solvent that enhances detection of these analytes in either the negative or positive ion mode. An application of the developed technique was applied to the analysis of a variety of low explosive smokeless powder samples. It was found that the developed ESI-IMS-MS technique not only detected the components of the smokeless powders, but also provided data that allowed the classification of the analyzed smokeless powders by manufacturer or make.viii

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Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules

Cited by 177 publications

References 124 publications

A Functional Group Approach for Prediction of APPI Response of Organic Synthetic Targets

A Functional Group Approach for Prediction of APPI Response of Organic Synthetic Targets

Comparison of ESI and APCI sources in Q-TOF mass spectrometer in photodegradation study of selected psychotropic drugs

The Utilization of Chiral Ion Mobility Spectrometry for the Detection of Enantiomeric Mixtures and Thermally Labile Compounds

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