Energy-Resolved Fragmentation Aiding the Structure Elucidation of Steroid Biomarkers.
- Publisher:
- American Chemical Society (ACS)
- Publication Type:
- Journal Article
- Citation:
- J Am Soc Mass Spectrom, 2022, 33, (7), pp. 1276-1281
- Issue Date:
- 2022-07-06
Closed Access
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jasms.2c00092.pdf | Published version | 903.02 kB | Adobe PDF |
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Full metadata record
Field | Value | Language |
---|---|---|
dc.contributor.author | Fitzgerald, CCJ | |
dc.contributor.author | Bowen, C | |
dc.contributor.author | Elbourne, M | |
dc.contributor.author | Cawley, A | |
dc.contributor.author | McLeod, MD | |
dc.date.accessioned | 2023-07-05T06:43:07Z | |
dc.date.available | 2023-07-05T06:43:07Z | |
dc.date.issued | 2022-07-06 | |
dc.identifier.citation | J Am Soc Mass Spectrom, 2022, 33, (7), pp. 1276-1281 | |
dc.identifier.issn | 1044-0305 | |
dc.identifier.issn | 1879-1123 | |
dc.identifier.uri | http://hdl.handle.net/10453/171201 | |
dc.description.abstract | The identification and confirmation of steroid sulfate metabolites in biological samples are essential to various fields, including anti-doping analysis and clinical sciences. Ultra-high-performance liquid chromatography with tandem mass spectrometry (UHPLC-MS/MS) is the leading method for the detection of intact steroid conjugates in biofluids, but because of the inherent complexity of biological samples and the low concentration of many targets of interest, metabolite identification based solely on mass spectrometry remains a major challenge. The confirmation of new metabolites typically depends on a comparison with synthetically derived reference materials that encompass a range of possible conjugation sites and stereochemistries. Herein, energy-resolved collision-induced dissociation (CID) is used as part of UHPLC-HRMS/MS analysis to distinguish between regio- and stereo-isomeric steroid sulfate compounds. This wholly MS-based approach was employed to guide the synthesis of reference materials to unambiguously confirm the identity of an equine steroid sulfate biomarker of testosterone propionate administration. | |
dc.format | Print-Electronic | |
dc.language | eng | |
dc.publisher | American Chemical Society (ACS) | |
dc.relation.ispartof | J Am Soc Mass Spectrom | |
dc.relation.isbasedon | 10.1021/jasms.2c00092 | |
dc.rights | info:eu-repo/semantics/closedAccess | |
dc.subject | 0301 Analytical Chemistry, 0304 Medicinal and Biomolecular Chemistry, 0306 Physical Chemistry (incl. Structural) | |
dc.subject.classification | Analytical Chemistry | |
dc.subject.classification | 3401 Analytical chemistry | |
dc.subject.mesh | Animals | |
dc.subject.mesh | Biomarkers | |
dc.subject.mesh | Chromatography, High Pressure Liquid | |
dc.subject.mesh | Horses | |
dc.subject.mesh | Steroids | |
dc.subject.mesh | Sulfates | |
dc.subject.mesh | Tandem Mass Spectrometry | |
dc.subject.mesh | Animals | |
dc.subject.mesh | Horses | |
dc.subject.mesh | Sulfates | |
dc.subject.mesh | Steroids | |
dc.subject.mesh | Chromatography, High Pressure Liquid | |
dc.subject.mesh | Tandem Mass Spectrometry | |
dc.subject.mesh | Biomarkers | |
dc.subject.mesh | Animals | |
dc.subject.mesh | Biomarkers | |
dc.subject.mesh | Chromatography, High Pressure Liquid | |
dc.subject.mesh | Horses | |
dc.subject.mesh | Steroids | |
dc.subject.mesh | Sulfates | |
dc.subject.mesh | Tandem Mass Spectrometry | |
dc.title | Energy-Resolved Fragmentation Aiding the Structure Elucidation of Steroid Biomarkers. | |
dc.type | Journal Article | |
utslib.citation.volume | 33 | |
utslib.location.activity | United States | |
utslib.for | 0301 Analytical Chemistry | |
utslib.for | 0304 Medicinal and Biomolecular Chemistry | |
utslib.for | 0306 Physical Chemistry (incl. Structural) | |
utslib.copyright.status | closed_access | * |
dc.date.updated | 2023-07-05T06:43:06Z | |
pubs.issue | 7 | |
pubs.publication-status | Published | |
pubs.volume | 33 | |
utslib.citation.issue | 7 |
Abstract:
The identification and confirmation of steroid sulfate metabolites in biological samples are essential to various fields, including anti-doping analysis and clinical sciences. Ultra-high-performance liquid chromatography with tandem mass spectrometry (UHPLC-MS/MS) is the leading method for the detection of intact steroid conjugates in biofluids, but because of the inherent complexity of biological samples and the low concentration of many targets of interest, metabolite identification based solely on mass spectrometry remains a major challenge. The confirmation of new metabolites typically depends on a comparison with synthetically derived reference materials that encompass a range of possible conjugation sites and stereochemistries. Herein, energy-resolved collision-induced dissociation (CID) is used as part of UHPLC-HRMS/MS analysis to distinguish between regio- and stereo-isomeric steroid sulfate compounds. This wholly MS-based approach was employed to guide the synthesis of reference materials to unambiguously confirm the identity of an equine steroid sulfate biomarker of testosterone propionate administration.
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