A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry
Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to u...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Shackman, Holly M [verfasserIn] |
|---|
| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015 |
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| Rechteinformationen: |
Nutzungsrecht: © American Society for Mass Spectrometry 2015 |
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| Schlagwörter: |
Pharmaceutical impurity analysis |
|---|
| Übergeordnetes Werk: |
Enthalten in: Journal of the American Society for Mass Spectrometry - New York, NY : Springer, 1990, 26(2015), 1, Seite 181-189 |
|---|---|
| Übergeordnetes Werk: |
volume:26 ; year:2015 ; number:1 ; pages:181-189 |
| Links: |
|---|
| DOI / URN: |
10.1007/s13361-014-1019-4 |
|---|
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| 520 | |a Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ | ||
| 540 | |a Nutzungsrecht: © American Society for Mass Spectrometry 2015 | ||
| 650 | 4 | |a Structure elucidation | |
| 650 | 4 | |a Pharmaceutical impurity analysis | |
| 650 | 4 | |a TFA | |
| 650 | 4 | |a Quaternary ammonium cations | |
| 650 | 4 | |a Organic Chemistry | |
| 650 | 4 | |a Chemistry | |
| 650 | 4 | |a Quats | |
| 650 | 4 | |a Analytical Chemistry | |
| 650 | 4 | |a ESI | |
| 650 | 4 | |a Proteomics | |
| 650 | 4 | |a Bioinformatics | |
| 650 | 4 | |a Biotechnology | |
| 650 | 4 | |a Quaternary Ammonium Compounds - chemistry | |
| 650 | 4 | |a Cations - chemistry | |
| 650 | 4 | |a Spectrometry, Mass, Electrospray Ionization - methods | |
| 700 | 1 | |a Ding, Wei |4 oth | |
| 700 | 1 | |a Bolgar, Mark S |4 oth | |
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10.1007/s13361-014-1019-4 doi PQ20160617 (DE-627)OLC1958446939 (DE-599)GBVOLC1958446939 (PRQ)c1620-ec75b49cbc29b184d5c86ef653b328209a59b4627da29db2b9bac0ec34f6e6440 (KEY)0186032120150000026000100181novelroutetorecognizingquaternaryammoniumcationsus DE-627 ger DE-627 rakwb eng 530 ZDB Shackman, Holly M verfasserin aut A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ Nutzungsrecht: © American Society for Mass Spectrometry 2015 Structure elucidation Pharmaceutical impurity analysis TFA Quaternary ammonium cations Organic Chemistry Chemistry Quats Analytical Chemistry ESI Proteomics Bioinformatics Biotechnology Quaternary Ammonium Compounds - chemistry Cations - chemistry Spectrometry, Mass, Electrospray Ionization - methods Ding, Wei oth Bolgar, Mark S oth Enthalten in Journal of the American Society for Mass Spectrometry New York, NY : Springer, 1990 26(2015), 1, Seite 181-189 (DE-627)130977357 (DE-600)1073671-2 (DE-576)277732093 1044-0305 nnns volume:26 year:2015 number:1 pages:181-189 http://dx.doi.org/10.1007/s13361-014-1019-4 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25391726 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 GBV_ILN_4012 AR 26 2015 1 181-189 |
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10.1007/s13361-014-1019-4 doi PQ20160617 (DE-627)OLC1958446939 (DE-599)GBVOLC1958446939 (PRQ)c1620-ec75b49cbc29b184d5c86ef653b328209a59b4627da29db2b9bac0ec34f6e6440 (KEY)0186032120150000026000100181novelroutetorecognizingquaternaryammoniumcationsus DE-627 ger DE-627 rakwb eng 530 ZDB Shackman, Holly M verfasserin aut A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ Nutzungsrecht: © American Society for Mass Spectrometry 2015 Structure elucidation Pharmaceutical impurity analysis TFA Quaternary ammonium cations Organic Chemistry Chemistry Quats Analytical Chemistry ESI Proteomics Bioinformatics Biotechnology Quaternary Ammonium Compounds - chemistry Cations - chemistry Spectrometry, Mass, Electrospray Ionization - methods Ding, Wei oth Bolgar, Mark S oth Enthalten in Journal of the American Society for Mass Spectrometry New York, NY : Springer, 1990 26(2015), 1, Seite 181-189 (DE-627)130977357 (DE-600)1073671-2 (DE-576)277732093 1044-0305 nnns volume:26 year:2015 number:1 pages:181-189 http://dx.doi.org/10.1007/s13361-014-1019-4 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25391726 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 GBV_ILN_4012 AR 26 2015 1 181-189 |
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10.1007/s13361-014-1019-4 doi PQ20160617 (DE-627)OLC1958446939 (DE-599)GBVOLC1958446939 (PRQ)c1620-ec75b49cbc29b184d5c86ef653b328209a59b4627da29db2b9bac0ec34f6e6440 (KEY)0186032120150000026000100181novelroutetorecognizingquaternaryammoniumcationsus DE-627 ger DE-627 rakwb eng 530 ZDB Shackman, Holly M verfasserin aut A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ Nutzungsrecht: © American Society for Mass Spectrometry 2015 Structure elucidation Pharmaceutical impurity analysis TFA Quaternary ammonium cations Organic Chemistry Chemistry Quats Analytical Chemistry ESI Proteomics Bioinformatics Biotechnology Quaternary Ammonium Compounds - chemistry Cations - chemistry Spectrometry, Mass, Electrospray Ionization - methods Ding, Wei oth Bolgar, Mark S oth Enthalten in Journal of the American Society for Mass Spectrometry New York, NY : Springer, 1990 26(2015), 1, Seite 181-189 (DE-627)130977357 (DE-600)1073671-2 (DE-576)277732093 1044-0305 nnns volume:26 year:2015 number:1 pages:181-189 http://dx.doi.org/10.1007/s13361-014-1019-4 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25391726 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 GBV_ILN_4012 AR 26 2015 1 181-189 |
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10.1007/s13361-014-1019-4 doi PQ20160617 (DE-627)OLC1958446939 (DE-599)GBVOLC1958446939 (PRQ)c1620-ec75b49cbc29b184d5c86ef653b328209a59b4627da29db2b9bac0ec34f6e6440 (KEY)0186032120150000026000100181novelroutetorecognizingquaternaryammoniumcationsus DE-627 ger DE-627 rakwb eng 530 ZDB Shackman, Holly M verfasserin aut A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ Nutzungsrecht: © American Society for Mass Spectrometry 2015 Structure elucidation Pharmaceutical impurity analysis TFA Quaternary ammonium cations Organic Chemistry Chemistry Quats Analytical Chemistry ESI Proteomics Bioinformatics Biotechnology Quaternary Ammonium Compounds - chemistry Cations - chemistry Spectrometry, Mass, Electrospray Ionization - methods Ding, Wei oth Bolgar, Mark S oth Enthalten in Journal of the American Society for Mass Spectrometry New York, NY : Springer, 1990 26(2015), 1, Seite 181-189 (DE-627)130977357 (DE-600)1073671-2 (DE-576)277732093 1044-0305 nnns volume:26 year:2015 number:1 pages:181-189 http://dx.doi.org/10.1007/s13361-014-1019-4 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25391726 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_70 GBV_ILN_4012 AR 26 2015 1 181-189 |
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530 ZDB A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry Structure elucidation Pharmaceutical impurity analysis TFA Quaternary ammonium cations Organic Chemistry Chemistry Quats Analytical Chemistry ESI Proteomics Bioinformatics Biotechnology Quaternary Ammonium Compounds - chemistry Cations - chemistry Spectrometry, Mass, Electrospray Ionization - methods |
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A Novel Route to Recognizing Quaternary Ammonium Cations Using Electrospray Mass Spectrometry |
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Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ |
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Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ |
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Characterizing and elucidating structures is a commonplace and necessary activity in the pharmaceutical industry with mass spectrometry and NMR being the primary tools for analysis. Although many functional groups are readily identifiable, quaternary ammonium cations have proven to be difficult to unequivocally identify using these techniques. Due to the lack of an N–H bond, quaternary ammonium groups can only be detected in the 1H NMR spectra by weak signals generated from long-range 14N–H coupling, which by themselves are inconclusive evidence of a quaternary ammonium functional group. Due to their low intensity, these signals are frequently not detected. Additionally, ions cannot be differentiated in a mass spectrum as an M+ or [M + H]+ ion without prior knowledge of the compound’s structure. In order to utilize mass spectrometry as a tool for determining this functionality, ion cluster formation of quaternary ammonium cations and non-quaternary amines was studied using electrospray ionization. Several mobile phase modifiers were compared; however, the addition of small amounts of trifluoroacetic acid proved superior in producing characteristic and intense [M +2TFA]– clusters for compounds containing quaternary ammonium cations when using negative electrospray. By fragmenting this characteristic ion using CID, nearly all compounds studied could be unambiguously identified as containing a quaternary ammonium cation or a non-quaternary amine attributable to the presence (non-quaternary amine) or absence (quaternary ammonium cation) of the resulting [2TFA + H]– ion in the product spectra. This method of analysis provides a rapid, novel, and reliable technique for indicating the presence of quaternary ammonium cations in order to aid in structural elucidation. Graphical Abstract ᅟ |
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