Return to study ST001860 main page
MB Sample ID: SA174339
| Local Sample ID: | KG_3 |
| Subject ID: | SU001937 |
| Subject Type: | Cultured cells |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
| Cell Biosource Or Supplier: | DSMZ |
| Cell Strain Details: | 8988T |
| Subject Comments: | pancreatic ductal adenocarcinoma |
| Cell Counts: | 1-2x10^6 |
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 |
