Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy
Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. In this study, the mass spectral data of Mai-Luo-Shu-Tong pill were acquired by ultra-high performance liquid chromatography...
Gespeichert in:
| Veröffentlicht in: | Analytical methods 2022-12, Vol.14 (47), p.499-5 |
|---|---|
| Hauptverfasser: | , , , , , , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 5 |
|---|---|
| container_issue | 47 |
| container_start_page | 499 |
| container_title | Analytical methods |
| container_volume | 14 |
| creator | Zhang, Xiangyu Chu, Yaojuan Wang, Mengli Shi, Yingying Zuo, Lihua Li, Zhuolun Liu, Jiyun Kang, Jian Du, Shuzhang Li, Bing Sun, Zhi Zhang, Xiaojian |
| description | Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. In this study, the mass spectral data of Mai-Luo-Shu-Tong pill were acquired by ultra-high performance liquid chromatography coupled with Q Exactive hybrid Quadrupole-Orbitrap high resolution mass spectrometry. Then, a data mining strategy combining multiple data processing methods was used to identify chemical constituents in Mai-Luo-Shu-Tong pill by constructing a database of precursor ions and summarizing the mass spectral fragmentation behaviors. As a result, a total of 211 compounds including 70 flavonoids, 56 terpenoids, 37 phenolic acids and 48 others were identified in positive and negative ion modes. Among them, 66 compounds have passed comparison verification with reference standards, 145 compounds were identified based on the data mining strategy combining the characteristic cleavage behaviour of homologous compounds and fragment ions and 4 compounds were potentially new compounds. This study provides a database for quality evaluation and further study of Mai-Luo-Shu-Tong pill
in vivo
. Moreover, it provides a reference for the characterization of the chemical constituents of other traditional Chinese medicine formulae.
Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. |
| doi_str_mv | 10.1039/d2ay01453j |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_rsc_p</sourceid><recordid>TN_cdi_proquest_miscellaneous_2742656515</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2747887913</sourcerecordid><originalsourceid>FETCH-LOGICAL-c337t-9cda3e3a92364e119f6e18b9b10de1851f052736610098d1f22206a79c7da8123</originalsourceid><addsrcrecordid>eNpd0U1vFCEYB3BibOyLXrxrSLwYEyovOzAcm_Vlbbap9uXgacIA02UzA1NgavaL-Hll3XZN5MJD-PEA-QPwmuBTgpn8aKjaYDKr2PoZOCKikkhyIZ_va44PwXFKa4y5ZJy8AIeMz8qo5RH4faVGZ6DyBuowjNGurE_uwUJnrM-uc1plFzwMHdQrO5RlX6BP2eWpgASdhxfKoeUU0PVqQjfB38HR9T1sN_B28X05Rz_QZWxdjmqEi6uL6-09rfPWwF8ur6CCRmUFB-ddOZkKy_Zu8xIcdKpP9tXjfAJuv3y-mS_Q8vLrt_nZEmnGREZSG8UsU5KWH1lCZMctqVvZEmxKUZEOV1QwzgnGsjako5RiroTUwqiaUHYC3u_6jjHcTzblZnBJ275X3oYpNVTMKK94RapC3_1H12GKvrxuq0RdC0lYUR92SseQUrRdM0Y3qLhpCG62aTWf6NnPv2mdF_z2seXUDtbs6VM8BbzZgZj0fvdf3OwP3R2ZJQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2747887913</pqid></control><display><type>article</type><title>Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy</title><source>MEDLINE</source><source>Royal Society Of Chemistry Journals 2008-</source><creator>Zhang, Xiangyu ; Chu, Yaojuan ; Wang, Mengli ; Shi, Yingying ; Zuo, Lihua ; Li, Zhuolun ; Liu, Jiyun ; Kang, Jian ; Du, Shuzhang ; Li, Bing ; Sun, Zhi ; Zhang, Xiaojian</creator><creatorcontrib>Zhang, Xiangyu ; Chu, Yaojuan ; Wang, Mengli ; Shi, Yingying ; Zuo, Lihua ; Li, Zhuolun ; Liu, Jiyun ; Kang, Jian ; Du, Shuzhang ; Li, Bing ; Sun, Zhi ; Zhang, Xiaojian</creatorcontrib><description>Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. In this study, the mass spectral data of Mai-Luo-Shu-Tong pill were acquired by ultra-high performance liquid chromatography coupled with Q Exactive hybrid Quadrupole-Orbitrap high resolution mass spectrometry. Then, a data mining strategy combining multiple data processing methods was used to identify chemical constituents in Mai-Luo-Shu-Tong pill by constructing a database of precursor ions and summarizing the mass spectral fragmentation behaviors. As a result, a total of 211 compounds including 70 flavonoids, 56 terpenoids, 37 phenolic acids and 48 others were identified in positive and negative ion modes. Among them, 66 compounds have passed comparison verification with reference standards, 145 compounds were identified based on the data mining strategy combining the characteristic cleavage behaviour of homologous compounds and fragment ions and 4 compounds were potentially new compounds. This study provides a database for quality evaluation and further study of Mai-Luo-Shu-Tong pill
in vivo
. Moreover, it provides a reference for the characterization of the chemical constituents of other traditional Chinese medicine formulae.
Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized.</description><identifier>ISSN: 1759-9660</identifier><identifier>EISSN: 1759-9679</identifier><identifier>DOI: 10.1039/d2ay01453j</identifier><identifier>PMID: 36444489</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Chinese medicine ; Constituents ; Data Mining ; Data processing ; Flavonoids ; Herbal medicine ; High performance liquid chromatography ; In vivo methods and tests ; Ions ; Liquid chromatography ; Mass spectrometry ; Mass spectroscopy ; Medicine, Chinese Traditional ; Negative ions ; Phenolic acids ; Phenols ; Quadrupoles ; Quality assessment ; Terpenes ; Thrombophlebitis ; Traditional Chinese medicine</subject><ispartof>Analytical methods, 2022-12, Vol.14 (47), p.499-5</ispartof><rights>Copyright Royal Society of Chemistry 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-9cda3e3a92364e119f6e18b9b10de1851f052736610098d1f22206a79c7da8123</citedby><cites>FETCH-LOGICAL-c337t-9cda3e3a92364e119f6e18b9b10de1851f052736610098d1f22206a79c7da8123</cites><orcidid>0000-0002-5794-7073 ; 0000-0002-5997-4403</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/36444489$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhang, Xiangyu</creatorcontrib><creatorcontrib>Chu, Yaojuan</creatorcontrib><creatorcontrib>Wang, Mengli</creatorcontrib><creatorcontrib>Shi, Yingying</creatorcontrib><creatorcontrib>Zuo, Lihua</creatorcontrib><creatorcontrib>Li, Zhuolun</creatorcontrib><creatorcontrib>Liu, Jiyun</creatorcontrib><creatorcontrib>Kang, Jian</creatorcontrib><creatorcontrib>Du, Shuzhang</creatorcontrib><creatorcontrib>Li, Bing</creatorcontrib><creatorcontrib>Sun, Zhi</creatorcontrib><creatorcontrib>Zhang, Xiaojian</creatorcontrib><title>Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy</title><title>Analytical methods</title><addtitle>Anal Methods</addtitle><description>Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. In this study, the mass spectral data of Mai-Luo-Shu-Tong pill were acquired by ultra-high performance liquid chromatography coupled with Q Exactive hybrid Quadrupole-Orbitrap high resolution mass spectrometry. Then, a data mining strategy combining multiple data processing methods was used to identify chemical constituents in Mai-Luo-Shu-Tong pill by constructing a database of precursor ions and summarizing the mass spectral fragmentation behaviors. As a result, a total of 211 compounds including 70 flavonoids, 56 terpenoids, 37 phenolic acids and 48 others were identified in positive and negative ion modes. Among them, 66 compounds have passed comparison verification with reference standards, 145 compounds were identified based on the data mining strategy combining the characteristic cleavage behaviour of homologous compounds and fragment ions and 4 compounds were potentially new compounds. This study provides a database for quality evaluation and further study of Mai-Luo-Shu-Tong pill
in vivo
. Moreover, it provides a reference for the characterization of the chemical constituents of other traditional Chinese medicine formulae.
Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized.</description><subject>Chinese medicine</subject><subject>Constituents</subject><subject>Data Mining</subject><subject>Data processing</subject><subject>Flavonoids</subject><subject>Herbal medicine</subject><subject>High performance liquid chromatography</subject><subject>In vivo methods and tests</subject><subject>Ions</subject><subject>Liquid chromatography</subject><subject>Mass spectrometry</subject><subject>Mass spectroscopy</subject><subject>Medicine, Chinese Traditional</subject><subject>Negative ions</subject><subject>Phenolic acids</subject><subject>Phenols</subject><subject>Quadrupoles</subject><subject>Quality assessment</subject><subject>Terpenes</subject><subject>Thrombophlebitis</subject><subject>Traditional Chinese medicine</subject><issn>1759-9660</issn><issn>1759-9679</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpd0U1vFCEYB3BibOyLXrxrSLwYEyovOzAcm_Vlbbap9uXgacIA02UzA1NgavaL-Hll3XZN5MJD-PEA-QPwmuBTgpn8aKjaYDKr2PoZOCKikkhyIZ_va44PwXFKa4y5ZJy8AIeMz8qo5RH4faVGZ6DyBuowjNGurE_uwUJnrM-uc1plFzwMHdQrO5RlX6BP2eWpgASdhxfKoeUU0PVqQjfB38HR9T1sN_B28X05Rz_QZWxdjmqEi6uL6-09rfPWwF8ur6CCRmUFB-ddOZkKy_Zu8xIcdKpP9tXjfAJuv3y-mS_Q8vLrt_nZEmnGREZSG8UsU5KWH1lCZMctqVvZEmxKUZEOV1QwzgnGsjako5RiroTUwqiaUHYC3u_6jjHcTzblZnBJ275X3oYpNVTMKK94RapC3_1H12GKvrxuq0RdC0lYUR92SseQUrRdM0Y3qLhpCG62aTWf6NnPv2mdF_z2seXUDtbs6VM8BbzZgZj0fvdf3OwP3R2ZJQ</recordid><startdate>20221208</startdate><enddate>20221208</enddate><creator>Zhang, Xiangyu</creator><creator>Chu, Yaojuan</creator><creator>Wang, Mengli</creator><creator>Shi, Yingying</creator><creator>Zuo, Lihua</creator><creator>Li, Zhuolun</creator><creator>Liu, Jiyun</creator><creator>Kang, Jian</creator><creator>Du, Shuzhang</creator><creator>Li, Bing</creator><creator>Sun, Zhi</creator><creator>Zhang, Xiaojian</creator><general>Royal Society of Chemistry</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SE</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>FR3</scope><scope>H8G</scope><scope>JG9</scope><scope>L7M</scope><scope>P64</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-5794-7073</orcidid><orcidid>https://orcid.org/0000-0002-5997-4403</orcidid></search><sort><creationdate>20221208</creationdate><title>Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy</title><author>Zhang, Xiangyu ; Chu, Yaojuan ; Wang, Mengli ; Shi, Yingying ; Zuo, Lihua ; Li, Zhuolun ; Liu, Jiyun ; Kang, Jian ; Du, Shuzhang ; Li, Bing ; Sun, Zhi ; Zhang, Xiaojian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-9cda3e3a92364e119f6e18b9b10de1851f052736610098d1f22206a79c7da8123</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Chinese medicine</topic><topic>Constituents</topic><topic>Data Mining</topic><topic>Data processing</topic><topic>Flavonoids</topic><topic>Herbal medicine</topic><topic>High performance liquid chromatography</topic><topic>In vivo methods and tests</topic><topic>Ions</topic><topic>Liquid chromatography</topic><topic>Mass spectrometry</topic><topic>Mass spectroscopy</topic><topic>Medicine, Chinese Traditional</topic><topic>Negative ions</topic><topic>Phenolic acids</topic><topic>Phenols</topic><topic>Quadrupoles</topic><topic>Quality assessment</topic><topic>Terpenes</topic><topic>Thrombophlebitis</topic><topic>Traditional Chinese medicine</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Xiangyu</creatorcontrib><creatorcontrib>Chu, Yaojuan</creatorcontrib><creatorcontrib>Wang, Mengli</creatorcontrib><creatorcontrib>Shi, Yingying</creatorcontrib><creatorcontrib>Zuo, Lihua</creatorcontrib><creatorcontrib>Li, Zhuolun</creatorcontrib><creatorcontrib>Liu, Jiyun</creatorcontrib><creatorcontrib>Kang, Jian</creatorcontrib><creatorcontrib>Du, Shuzhang</creatorcontrib><creatorcontrib>Li, Bing</creatorcontrib><creatorcontrib>Sun, Zhi</creatorcontrib><creatorcontrib>Zhang, Xiaojian</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Engineering Research Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Analytical methods</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Xiangyu</au><au>Chu, Yaojuan</au><au>Wang, Mengli</au><au>Shi, Yingying</au><au>Zuo, Lihua</au><au>Li, Zhuolun</au><au>Liu, Jiyun</au><au>Kang, Jian</au><au>Du, Shuzhang</au><au>Li, Bing</au><au>Sun, Zhi</au><au>Zhang, Xiaojian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy</atitle><jtitle>Analytical methods</jtitle><addtitle>Anal Methods</addtitle><date>2022-12-08</date><risdate>2022</risdate><volume>14</volume><issue>47</issue><spage>499</spage><epage>5</epage><pages>499-5</pages><issn>1759-9660</issn><eissn>1759-9679</eissn><abstract>Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized. In this study, the mass spectral data of Mai-Luo-Shu-Tong pill were acquired by ultra-high performance liquid chromatography coupled with Q Exactive hybrid Quadrupole-Orbitrap high resolution mass spectrometry. Then, a data mining strategy combining multiple data processing methods was used to identify chemical constituents in Mai-Luo-Shu-Tong pill by constructing a database of precursor ions and summarizing the mass spectral fragmentation behaviors. As a result, a total of 211 compounds including 70 flavonoids, 56 terpenoids, 37 phenolic acids and 48 others were identified in positive and negative ion modes. Among them, 66 compounds have passed comparison verification with reference standards, 145 compounds were identified based on the data mining strategy combining the characteristic cleavage behaviour of homologous compounds and fragment ions and 4 compounds were potentially new compounds. This study provides a database for quality evaluation and further study of Mai-Luo-Shu-Tong pill
in vivo
. Moreover, it provides a reference for the characterization of the chemical constituents of other traditional Chinese medicine formulae.
Mai-Luo-Shu-Tong pill is an effective traditional Chinese medicine formula for the treatment of superficial thrombophlebitis, but it was insufficiently chemically scrutinized.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>36444489</pmid><doi>10.1039/d2ay01453j</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-5794-7073</orcidid><orcidid>https://orcid.org/0000-0002-5997-4403</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1759-9660 |
| ispartof | Analytical methods, 2022-12, Vol.14 (47), p.499-5 |
| issn | 1759-9660 1759-9679 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_2742656515 |
| source | MEDLINE; Royal Society Of Chemistry Journals 2008- |
| subjects | Chinese medicine Constituents Data Mining Data processing Flavonoids Herbal medicine High performance liquid chromatography In vivo methods and tests Ions Liquid chromatography Mass spectrometry Mass spectroscopy Medicine, Chinese Traditional Negative ions Phenolic acids Phenols Quadrupoles Quality assessment Terpenes Thrombophlebitis Traditional Chinese medicine |
| title | Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-05T17%3A02%3A36IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_rsc_p&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Rapid%20and%20comprehensive%20identification%20of%20chemical%20constituents%20in%20Mai-Luo-Shu-Tong%20pill%20by%20UHPLC-Q-Orbitrap%20HRMS%20combined%20with%20a%20data%20mining%20strategy&rft.jtitle=Analytical%20methods&rft.au=Zhang,%20Xiangyu&rft.date=2022-12-08&rft.volume=14&rft.issue=47&rft.spage=499&rft.epage=5&rft.pages=499-5&rft.issn=1759-9660&rft.eissn=1759-9679&rft_id=info:doi/10.1039/d2ay01453j&rft_dat=%3Cproquest_rsc_p%3E2747887913%3C/proquest_rsc_p%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2747887913&rft_id=info:pmid/36444489&rfr_iscdi=true |