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Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach

Ruth Godfrey Orcid Logo, C. M Williams, Ed Dudley, R. P Newton, Peter Willshaw, A Mikhail, L Bastin, Anthony Brenton Orcid Logo

Rapid Communications in Mass Spectrometry, Volume: 23, Issue: 19, Pages: 3194 - 3204

Swansea University Authors: Ruth Godfrey Orcid Logo, Ed Dudley, Peter Willshaw, Anthony Brenton Orcid Logo

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DOI (Published version): 10.1002/rcm.4235

Abstract

Historically, structural elucidation of unknown analytes by mass spectrometry alone has involved tandem mass spectrometry experiments using electron ionization. Most target molecules for bioanalysis in the metabolome are unsuitable for detection by this previous methodology. Recent publications have...

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Published in: Rapid Communications in Mass Spectrometry
ISSN: 0951-4198 1097-0231
Published: Wiley 2009
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URI: https://cronfa.swan.ac.uk/Record/cronfa6117
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spelling 2020-06-19T12:04:56.7092138 v2 6117 2011-10-01 Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach b7e381bae1b3f74a3521be56c9b2d2ae 0000-0002-8830-3625 Ruth Godfrey Ruth Godfrey true false c7d05f992a817cd3b9a5f946bd909b71 Ed Dudley Ed Dudley true false 4cb70423fbd01750747f24fd7cc2e410 Peter Willshaw Peter Willshaw true false 6ec1cbca144a41ccf2ee5d89e5587468 0000-0003-2600-2082 Anthony Brenton Anthony Brenton true false 2011-10-01 BMS Historically, structural elucidation of unknown analytes by mass spectrometry alone has involved tandem mass spectrometry experiments using electron ionization. Most target molecules for bioanalysis in the metabolome are unsuitable for detection by this previous methodology. Recent publications have used high-resolution accurate mass analysis using a LTQ-Orbitrap with the more modern approach of electrospray ionization to identify new metabolites of known metabolic pathways. We have investigated the use of this methodology to build accurate mass fragmentation maps for the structural elucidation of unknown compounds. This has included the development and validation of a novel multi-dimensional LC-MS/MS methodology to identify known uremic analytes in a clinical hemodialysate sample. Good inter and intra-day reproducibility of both chromatographic stages with a high degree of mass accuracy and precision was achieved with the multi-dimensional LC-MS/MS system. Fragmentation maps were generated most successfully using collision induced dissociation (CID) as unlike high energy CID (HCD), ions formed by this technique could be fragmented further. Structural elucidation is more challenging for large analytes >270 Da and distinguishing between isomers where their initial fragmentation pattern is insufficiently different. For small molecules (<200 Da), where fragmentation data may be obtained without loss of signal intensity, complete structures can be proposed from just the accurate mass fragmentation data. This methodology has led to the discovery of a selection of known uremic analytes and two completely novel moieties with chemical structural assignments made. Journal Article Rapid Communications in Mass Spectrometry 23 19 3194 3204 Wiley 0951-4198 1097-0231 31 12 2009 2009-12-31 10.1002/rcm.4235 http://onlinelibrary.wiley.com/doi/10.1002/rcm.4235/abstract;jsessionid=D87DD26D7BA7E2A2264C09EE6F36F260.d01t02 COLLEGE NANME Biomedical Sciences COLLEGE CODE BMS Swansea University 2020-06-19T12:04:56.7092138 2011-10-01T00:00:00.0000000 Faculty of Medicine, Health and Life Sciences Swansea University Medical School - Medicine Ruth Godfrey 0000-0002-8830-3625 1 C. M Williams 2 Ed Dudley 3 R. P Newton 4 Peter Willshaw 5 A Mikhail 6 L Bastin 7 Anthony Brenton 0000-0003-2600-2082 8
title Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
spellingShingle Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
Ruth Godfrey
Ed Dudley
Peter Willshaw
Anthony Brenton
title_short Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
title_full Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
title_fullStr Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
title_full_unstemmed Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
title_sort Investigation of uremic analytes in hemodialysate and their structural elucidation from accurate mass maps generated by a multi-dimensional liquid chromatography/mass spectrometry approach
author_id_str_mv b7e381bae1b3f74a3521be56c9b2d2ae
c7d05f992a817cd3b9a5f946bd909b71
4cb70423fbd01750747f24fd7cc2e410
6ec1cbca144a41ccf2ee5d89e5587468
author_id_fullname_str_mv b7e381bae1b3f74a3521be56c9b2d2ae_***_Ruth Godfrey
c7d05f992a817cd3b9a5f946bd909b71_***_Ed Dudley
4cb70423fbd01750747f24fd7cc2e410_***_Peter Willshaw
6ec1cbca144a41ccf2ee5d89e5587468_***_Anthony Brenton
author Ruth Godfrey
Ed Dudley
Peter Willshaw
Anthony Brenton
author2 Ruth Godfrey
C. M Williams
Ed Dudley
R. P Newton
Peter Willshaw
A Mikhail
L Bastin
Anthony Brenton
format Journal article
container_title Rapid Communications in Mass Spectrometry
container_volume 23
container_issue 19
container_start_page 3194
publishDate 2009
institution Swansea University
issn 0951-4198
1097-0231
doi_str_mv 10.1002/rcm.4235
publisher Wiley
college_str Faculty of Medicine, Health and Life Sciences
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hierarchy_top_id facultyofmedicinehealthandlifesciences
hierarchy_top_title Faculty of Medicine, Health and Life Sciences
hierarchy_parent_id facultyofmedicinehealthandlifesciences
hierarchy_parent_title Faculty of Medicine, Health and Life Sciences
department_str Swansea University Medical School - Medicine{{{_:::_}}}Faculty of Medicine, Health and Life Sciences{{{_:::_}}}Swansea University Medical School - Medicine
url http://onlinelibrary.wiley.com/doi/10.1002/rcm.4235/abstract;jsessionid=D87DD26D7BA7E2A2264C09EE6F36F260.d01t02
document_store_str 0
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description Historically, structural elucidation of unknown analytes by mass spectrometry alone has involved tandem mass spectrometry experiments using electron ionization. Most target molecules for bioanalysis in the metabolome are unsuitable for detection by this previous methodology. Recent publications have used high-resolution accurate mass analysis using a LTQ-Orbitrap with the more modern approach of electrospray ionization to identify new metabolites of known metabolic pathways. We have investigated the use of this methodology to build accurate mass fragmentation maps for the structural elucidation of unknown compounds. This has included the development and validation of a novel multi-dimensional LC-MS/MS methodology to identify known uremic analytes in a clinical hemodialysate sample. Good inter and intra-day reproducibility of both chromatographic stages with a high degree of mass accuracy and precision was achieved with the multi-dimensional LC-MS/MS system. Fragmentation maps were generated most successfully using collision induced dissociation (CID) as unlike high energy CID (HCD), ions formed by this technique could be fragmented further. Structural elucidation is more challenging for large analytes >270 Da and distinguishing between isomers where their initial fragmentation pattern is insufficiently different. For small molecules (<200 Da), where fragmentation data may be obtained without loss of signal intensity, complete structures can be proposed from just the accurate mass fragmentation data. This methodology has led to the discovery of a selection of known uremic analytes and two completely novel moieties with chemical structural assignments made.
published_date 2009-12-31T03:07:32Z
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