Summary of Study ST001030
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR000688. The data can be accessed directly via it's Project DOI: 10.21228/M8R696 This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST001030 |
| Study Title | Untargeted Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility Spectrometry |
| Study Type | Database Library |
| Study Summary | In this work we have established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS). Using a commercially available ion mobility-mass spectrometer (IM-MS, Agilent 6560), from the 554 unique compounds in the MSMLS plate library we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis showed that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass/mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed as well as an investigation to determine the analytical separation efficiency in both the mass (m/z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well characterized biological sample of human plasma serum (NIST 1950) was examined by LC-IM-MS and a detailed analysis of carbohydrate isomers by ion mobility is presented. |
| Institute | Vanderbilt University |
| Department | Chemistry |
| Laboratory | McLean Laboratory |
| Last Name | Dodds |
| First Name | James |
| Address | 7330 Stevenson Ct., Nashville, Tennessee, 37235, USA |
| james.n.dodds@vanderbilt.edu | |
| Phone | 6787235637 |
| Submit Date | 2018-07-27 |
| Analysis Type Detail | MS(Dir. Inf.) |
| Release Date | 2018-08-27 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN001689 | AN001690 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | None (Direct infusion) | None (Direct infusion) |
| Chromatography system | None | None |
| Column | none | none |
| MS Type | ESI | ESI |
| MS instrument type | QTOF | QTOF |
| MS instrument name | Agilent 6560 Ion Mobility | Agilent 6560 Ion Mobility |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Exact mass, m/z | Exact mass, m/z |
MS:
| MS ID: | MS001564 |
| Analysis ID: | AN001689 |
| Instrument Name: | Agilent 6560 Ion Mobility |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 300 C |
| Capillary Voltage: | 3500 V |
| Collision Energy: | 0 V |
| Dry Gas Flow: | 8 L/min |
| Dry Gas Temp: | 250 C |
| Ion Source Temperature: | 300 C |
| MS ID: | MS001565 |
| Analysis ID: | AN001690 |
| Instrument Name: | Agilent 6560 Ion Mobility |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 300 C |
| Capillary Voltage: | 3500 V |
| Collision Energy: | 0 V |
| Dry Gas Flow: | 8 L/min |
| Dry Gas Temp: | 250 C |
| Ion Source Temperature: | 300 C |
