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MB Sample ID: SA229752
| Local Sample ID: | HILIC-RN30-neg |
| Subject ID: | SU002417 |
| Subject Type: | Plant |
| Subject Species: | Brassica napus |
| Taxonomy ID: | 3708 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003801 | AN003802 | AN003803 |
|---|---|---|---|
| Analysis type | MS | MS | MS |
| Chromatography type | HILIC | HILIC | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 RS | Thermo Dionex Ultimate 3000 RS | Thermo Dionex Ultimate 3000 RS |
| Column | Agilent InfinityLab Poroshell 120 HILIC-Z (100 x 2.1mm,2.7um) | Agilent InfinityLab Poroshell 120 HILIC-Z (100 x 2.1mm,2.7um) | Phenomonex Kinetex C18 (50 x 2.1mm,2.6um) |
| MS Type | ESI | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive Orbitrap | Thermo Q Exactive Orbitrap | Thermo Q Exactive Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE | NEGATIVE |
| Units | normalized relative level | normalized relative level | normalized relative level |
MS:
| MS ID: | MS003543 |
| Analysis ID: | AN003801 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The Orbitrap QExactive was operated with a heated electrospray ionization (HESI) probe in positive mode. Temperatures of the HESI-II auxiliary gas heater and capillary were 450 and 300 °C, respectively, and the spray voltage was 3.9 kV. Sheath, auxiliary, and sweep gases were operated at 30, 8, and 0 (arbitrary units), respectively, and the S-lens RF level was 60. Each sample was analyzed using a mass range of m/z 70−900, and data were acquired at 70,000 resolution, automatic gain control (AGC) target of 1e6, and maximum injection time (IT) of 100 ms. Additionally, the top 10 data-dependent acquisition experiments were performed for the mixed sample from each group (HILIC and C18) to obtain compound MS/MS spectra. Processing of all full scan and ddMS2 data was conducted using the Xcalibur 4.1 software. Metabolites were identified by accurate mass, comparison of retention times to authentic standards or by accurate mass and comparison of fragmentation patterns to MS/MS databases (METLIN, PubChem). Metabolite relative concentration was normalized based on the average recoveries of 13C5-oT and 2H7-BAR as the internal standards |
| Ion Mode: | POSITIVE |
| MS ID: | MS003544 |
| Analysis ID: | AN003802 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The Orbitrap QExactive was operated with a heated electrospray ionization (HESI) probe in negative mode. Temperatures of the HESI-II auxiliary gas heater and capillary were 450 and 300 °C, respectively, and the spray voltage was 3.9 kV. Sheath, auxiliary, and sweep gases were operated at 30, 8, and 0 (arbitrary units), respectively, and the S-lens RF level was 60. Each sample was analyzed using a mass range of m/z 70−900, and data were acquired at 70,000 resolution, automatic gain control (AGC) target of 1e6, and maximum injection time (IT) of 100 ms. Additionally, the top 10 data-dependent acquisition experiments were performed for the mixed sample from each group (HILIC and C18) to obtain compound MS/MS spectra. Processing of all full scan and ddMS2 data was conducted using the Xcalibur 4.1 software. Metabolites were identified by accurate mass, comparison of retention times to authentic standards or by accurate mass and comparison of fragmentation patterns to MS/MS databases (METLIN, PubChem). Metabolite relative concentration was normalized based on the average recoveries of 13C5-oT and 2H7-BAR as the internal standards |
| Ion Mode: | NEGATIVE |
| MS ID: | MS003545 |
| Analysis ID: | AN003803 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The Orbitrap QExactive was operated with a heated electrospray ionization (HESI) probe in negative mode. Temperatures of the HESI-II auxiliary gas heater and capillary were 450 and 300 °C, respectively, and the spray voltage was 3.9 kV. Sheath, auxiliary, and sweep gases were operated at 30, 8, and 0 (arbitrary units), respectively, and the S-lens RF level was 60. Each sample was analyzed using a mass range of m/z 70−900, and data were acquired at 70,000 resolution, automatic gain control (AGC) target of 1e6, and maximum injection time (IT) of 100 ms. Additionally, the top 10 data-dependent acquisition experiments were performed for the mixed sample from each group (HILIC and C18) to obtain compound MS/MS spectra. Processing of all full scan and ddMS2 data was conducted using the Xcalibur 4.1 software. Metabolites were identified by accurate mass, comparison of retention times to authentic standards or by accurate mass and comparison of fragmentation patterns to MS/MS databases (METLIN, PubChem). Metabolite relative concentration was normalized based on the average recoveries of 13C5-oT and 2H7-BAR as the internal standards |
| Ion Mode: | NEGATIVE |
