Summary of Study ST001860
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 PR001173. The data can be accessed directly via it's Project DOI: 10.21228/M8341K 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 | ST001860 |
| Study Title | Spontaneous hydrolysis and spurious metabolic properties of α-ketoglutarate esters |
| Study Type | Manuscript |
| Study Summary | 8988T cells treated with methyl acetate or 1 mM of alpha-ketoglutarate disodium salt or 1 mM of dimethyl-alpha-ketoglutarate for 3 hours prior to rapid quenching of metabolism and extraction of metabolites in 80% methanol (-80°C) containing internal QC standards. |
| Institute | University of British Columbia |
| Last Name | Parker |
| First Name | Seth |
| Address | 950 W 28th Ave, 2099, Vancouver, British Columbia, Canada V6H 0B3 |
| seth.parker@bcchr.ca | |
| Phone | 6048753121 |
| Submit Date | 2021-05-26 |
| Num Groups | 3 |
| Total Subjects | 9 |
| Num Males | n/a |
| Num Females | n/a |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Analysis Type Detail | LC-MS |
| Release Date | 2021-08-04 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003015 | AN003016 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | HILIC |
| Chromatography system | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 |
| Column | SeQuant ZIC-pHILIC (150 x 2.1mm,5um) | SeQuant ZIC-pHILIC (150 x 2.1mm,5um) |
| MS Type | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF hybrid Orbitrap | Thermo Q Exactive HF hybrid Orbitrap |
| Ion Mode | NEGATIVE | POSITIVE |
| Units | ion counts | ion counts |
MS:
| MS ID: | MS002804 |
| Analysis ID: | AN003015 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | MS analyses were carried out by coupling the LC system to a Thermo Q Exactive HFTM mass spectrometer operating in heated electrospray ionization mode (HESI). Method duration was 30 min with a polarity switching data-dependent Top 5 method for both positive and negative modes. Spray voltage for both positive and negative modes was 3.5 kV and capillary temperature was set to 320oC with a sheath gas rate of 35, aux gas of 10, and max spray current of 100 μA. The full MS scan for both polarities utilized 120,000 resolution with an AGC target of 3e6 and a maximum IT of 100 ms, and the scan range was from 67-1000 m/z. Tandem MS spectra for both positive and negative mode used a resolution of 15,000, AGC target of 1e5, maximum IT of 50 ms, isolation window of 0.4 m/z, isolation offset of 0.1 m/z, fixed first mass of 50 m/z, and 3-way multiplexed normalized collision energies (nCE) of 10, 30, 80. The minimum AGC target was 1e4 with an intensity threshold of 2e5. All data were acquired in profile mode. The resulting ThermoTM RAW files were read with ThermoFisher CommonCore RawFileReader, and an in-house python script (Skeleton) was used for peak detection and quantification of all internal standards and sample peaks based on a previously established library of metabolite retention times and accurate masses adapted from the Whitehead Institute, and verified with authentic standards and/or high resolution MS/MS spectral manually curated against the NIST14MS/MS and METLIN (2017) tandem mass spectral libraries. |
| Ion Mode: | NEGATIVE |
| MS ID: | MS002805 |
| Analysis ID: | AN003016 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | MS analyses were carried out by coupling the LC system to a Thermo Q Exactive HFTM mass spectrometer operating in heated electrospray ionization mode (HESI). Method duration was 30 min with a polarity switching data-dependent Top 5 method for both positive and negative modes. Spray voltage for both positive and negative modes was 3.5 kV and capillary temperature was set to 320oC with a sheath gas rate of 35, aux gas of 10, and max spray current of 100 μA. The full MS scan for both polarities utilized 120,000 resolution with an AGC target of 3e6 and a maximum IT of 100 ms, and the scan range was from 67-1000 m/z. Tandem MS spectra for both positive and negative mode used a resolution of 15,000, AGC target of 1e5, maximum IT of 50 ms, isolation window of 0.4 m/z, isolation offset of 0.1 m/z, fixed first mass of 50 m/z, and 3-way multiplexed normalized collision energies (nCE) of 10, 30, 80. The minimum AGC target was 1e4 with an intensity threshold of 2e5. All data were acquired in profile mode. The resulting ThermoTM RAW files were read with ThermoFisher CommonCore RawFileReader, and an in-house python script (Skeleton) was used for peak detection and quantification of all internal standards and sample peaks based on a previously established library of metabolite retention times and accurate masses adapted from the Whitehead Institute, and verified with authentic standards and/or high resolution MS/MS spectral manually curated against the NIST14MS/MS and METLIN (2017) tandem mass spectral libraries. |
| Ion Mode: | POSITIVE |
