Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy
The gas-phase infrared photodissociation (IRPD) spectra of solvent-tagged small biomolecules are studied in a cryogenic ion trap at 17 K. In this study para-aminobenzoic acid (PABA) and tyramine molecules are noncovalently tagged with water or acetonitrile in the electrospray ionization (ESI) source...
Gespeichert in:
| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7427-7436 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 7436 |
|---|---|
| container_issue | 37 |
| container_start_page | 7427 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 122 |
| creator | Bell, Matthew R Cruzeiro, Vinícius Wilian D Cismesia, Adam P Tesler, Larry F Roitberg, Adrian E Polfer, Nicolas C |
| description | The gas-phase infrared photodissociation (IRPD) spectra of solvent-tagged small biomolecules are studied in a cryogenic ion trap at 17 K. In this study para-aminobenzoic acid (PABA) and tyramine molecules are noncovalently tagged with water or acetonitrile in the electrospray ionization (ESI) source. The complexes are then cooled in the cryogenic trap prior to spectroscopic measurements. These molecules provide two putative sites for solvent attachment: the protonated amine (NH3 +) and the OH groups. Comparisons of the experimental IR spectra to theoretical spectra obtained with density functional theory show that the NH3 + site is mainly favored. Evidence for the formation of both NH3-bound and OH-bound conformers is found only in tyramine, despite having similar solution- and gas-phase energetics to that of PABA. Since the structures cannot interconvert in the gas phase, this suggests an isomerization during the electrospray process. |
| doi_str_mv | 10.1021/acs.jpca.8b05896 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2091238643</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2091238643</sourcerecordid><originalsourceid>FETCH-LOGICAL-a402t-aa6995483992ee8689631ee8d256bff8bf42c38887edbc7fbc0320ebda0b6c123</originalsourceid><addsrcrecordid>eNp1kb1OwzAUhS0EolDYmZBHBlL8k7jOiKoWKiGBVJgj23HAKLWD7SDKI_DUuKSwMflI_s7RvfcAcIbRBCOCr4QKk9dOiQmXqOAl2wNHuCAoKwgu9pNGvMwKRssROA7hFSGEKckPwYgiTBiZsiPw9eCdNPYZxhcNV9H3KvZeB-gauHLtu7Yxm7l11-oPXcOlswEunF8nbSyct1pF70LnxWb7Zz5FNM7Cp7ANnPmNe9bWKLi0jRc-eR5eXHS1CcEpM6CrbohQrtucgINGtEGf7t4xeFrMH2e32d39zXJ2fZeJHJGYCcHKssg5LUuiNWdpbYqTqEnBZNNw2eREUc75VNdSTRupECVIy1ogyRQmdAwuhtzOu7deh1itTVC6bYXVrg8VQWWiOMtpQtGAqjRj8LqpOm_Wwm8qjKptA1VqoNo2UO0aSJbzXXov053-DL8nT8DlAPxYXe9tWvb_vG-EOpYU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2091238643</pqid></control><display><type>article</type><title>Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy</title><source>ACS Publications</source><creator>Bell, Matthew R ; Cruzeiro, Vinícius Wilian D ; Cismesia, Adam P ; Tesler, Larry F ; Roitberg, Adrian E ; Polfer, Nicolas C</creator><creatorcontrib>Bell, Matthew R ; Cruzeiro, Vinícius Wilian D ; Cismesia, Adam P ; Tesler, Larry F ; Roitberg, Adrian E ; Polfer, Nicolas C</creatorcontrib><description>The gas-phase infrared photodissociation (IRPD) spectra of solvent-tagged small biomolecules are studied in a cryogenic ion trap at 17 K. In this study para-aminobenzoic acid (PABA) and tyramine molecules are noncovalently tagged with water or acetonitrile in the electrospray ionization (ESI) source. The complexes are then cooled in the cryogenic trap prior to spectroscopic measurements. These molecules provide two putative sites for solvent attachment: the protonated amine (NH3 +) and the OH groups. Comparisons of the experimental IR spectra to theoretical spectra obtained with density functional theory show that the NH3 + site is mainly favored. Evidence for the formation of both NH3-bound and OH-bound conformers is found only in tyramine, despite having similar solution- and gas-phase energetics to that of PABA. Since the structures cannot interconvert in the gas phase, this suggests an isomerization during the electrospray process.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.8b05896</identifier><identifier>PMID: 30126276</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7427-7436</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a402t-aa6995483992ee8689631ee8d256bff8bf42c38887edbc7fbc0320ebda0b6c123</citedby><cites>FETCH-LOGICAL-a402t-aa6995483992ee8689631ee8d256bff8bf42c38887edbc7fbc0320ebda0b6c123</cites><orcidid>0000-0002-4739-5447 ; 0000-0003-3963-8784 ; 0000-0002-5892-8667</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b05896$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.jpca.8b05896$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2765,27076,27924,27925,56738,56788</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30126276$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bell, Matthew R</creatorcontrib><creatorcontrib>Cruzeiro, Vinícius Wilian D</creatorcontrib><creatorcontrib>Cismesia, Adam P</creatorcontrib><creatorcontrib>Tesler, Larry F</creatorcontrib><creatorcontrib>Roitberg, Adrian E</creatorcontrib><creatorcontrib>Polfer, Nicolas C</creatorcontrib><title>Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>The gas-phase infrared photodissociation (IRPD) spectra of solvent-tagged small biomolecules are studied in a cryogenic ion trap at 17 K. In this study para-aminobenzoic acid (PABA) and tyramine molecules are noncovalently tagged with water or acetonitrile in the electrospray ionization (ESI) source. The complexes are then cooled in the cryogenic trap prior to spectroscopic measurements. These molecules provide two putative sites for solvent attachment: the protonated amine (NH3 +) and the OH groups. Comparisons of the experimental IR spectra to theoretical spectra obtained with density functional theory show that the NH3 + site is mainly favored. Evidence for the formation of both NH3-bound and OH-bound conformers is found only in tyramine, despite having similar solution- and gas-phase energetics to that of PABA. Since the structures cannot interconvert in the gas phase, this suggests an isomerization during the electrospray process.</description><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kb1OwzAUhS0EolDYmZBHBlL8k7jOiKoWKiGBVJgj23HAKLWD7SDKI_DUuKSwMflI_s7RvfcAcIbRBCOCr4QKk9dOiQmXqOAl2wNHuCAoKwgu9pNGvMwKRssROA7hFSGEKckPwYgiTBiZsiPw9eCdNPYZxhcNV9H3KvZeB-gauHLtu7Yxm7l11-oPXcOlswEunF8nbSyct1pF70LnxWb7Zz5FNM7Cp7ANnPmNe9bWKLi0jRc-eR5eXHS1CcEpM6CrbohQrtucgINGtEGf7t4xeFrMH2e32d39zXJ2fZeJHJGYCcHKssg5LUuiNWdpbYqTqEnBZNNw2eREUc75VNdSTRupECVIy1ogyRQmdAwuhtzOu7deh1itTVC6bYXVrg8VQWWiOMtpQtGAqjRj8LqpOm_Wwm8qjKptA1VqoNo2UO0aSJbzXXov053-DL8nT8DlAPxYXe9tWvb_vG-EOpYU</recordid><startdate>20180920</startdate><enddate>20180920</enddate><creator>Bell, Matthew R</creator><creator>Cruzeiro, Vinícius Wilian D</creator><creator>Cismesia, Adam P</creator><creator>Tesler, Larry F</creator><creator>Roitberg, Adrian E</creator><creator>Polfer, Nicolas C</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-4739-5447</orcidid><orcidid>https://orcid.org/0000-0003-3963-8784</orcidid><orcidid>https://orcid.org/0000-0002-5892-8667</orcidid></search><sort><creationdate>20180920</creationdate><title>Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy</title><author>Bell, Matthew R ; Cruzeiro, Vinícius Wilian D ; Cismesia, Adam P ; Tesler, Larry F ; Roitberg, Adrian E ; Polfer, Nicolas C</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a402t-aa6995483992ee8689631ee8d256bff8bf42c38887edbc7fbc0320ebda0b6c123</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bell, Matthew R</creatorcontrib><creatorcontrib>Cruzeiro, Vinícius Wilian D</creatorcontrib><creatorcontrib>Cismesia, Adam P</creatorcontrib><creatorcontrib>Tesler, Larry F</creatorcontrib><creatorcontrib>Roitberg, Adrian E</creatorcontrib><creatorcontrib>Polfer, Nicolas C</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bell, Matthew R</au><au>Cruzeiro, Vinícius Wilian D</au><au>Cismesia, Adam P</au><au>Tesler, Larry F</au><au>Roitberg, Adrian E</au><au>Polfer, Nicolas C</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2018-09-20</date><risdate>2018</risdate><volume>122</volume><issue>37</issue><spage>7427</spage><epage>7436</epage><pages>7427-7436</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The gas-phase infrared photodissociation (IRPD) spectra of solvent-tagged small biomolecules are studied in a cryogenic ion trap at 17 K. In this study para-aminobenzoic acid (PABA) and tyramine molecules are noncovalently tagged with water or acetonitrile in the electrospray ionization (ESI) source. The complexes are then cooled in the cryogenic trap prior to spectroscopic measurements. These molecules provide two putative sites for solvent attachment: the protonated amine (NH3 +) and the OH groups. Comparisons of the experimental IR spectra to theoretical spectra obtained with density functional theory show that the NH3 + site is mainly favored. Evidence for the formation of both NH3-bound and OH-bound conformers is found only in tyramine, despite having similar solution- and gas-phase energetics to that of PABA. Since the structures cannot interconvert in the gas phase, this suggests an isomerization during the electrospray process.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>30126276</pmid><doi>10.1021/acs.jpca.8b05896</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-4739-5447</orcidid><orcidid>https://orcid.org/0000-0003-3963-8784</orcidid><orcidid>https://orcid.org/0000-0002-5892-8667</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7427-7436 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_2091238643 |
| source | ACS Publications |
| title | Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-26T18%3A32%3A37IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Probing%20the%20Structures%20of%20Solvent-Complexed%20Ions%20Formed%20in%20Electrospray%20Ionization%20Using%20Cryogenic%20Infrared%20Photodissociation%20Spectroscopy&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Bell,%20Matthew%20R&rft.date=2018-09-20&rft.volume=122&rft.issue=37&rft.spage=7427&rft.epage=7436&rft.pages=7427-7436&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/acs.jpca.8b05896&rft_dat=%3Cproquest_cross%3E2091238643%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2091238643&rft_id=info:pmid/30126276&rfr_iscdi=true |