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MB Sample ID: SA213285
Local Sample ID: | NB_Plasma_QC_C18_Pos_024 |
Subject ID: | SU002324 |
Subject Type: | Human |
Subject Species: | Homo sapiens |
Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
Analysis ID | AN003651 | AN003652 | AN003653 | AN003654 |
---|---|---|---|---|
Analysis type | MS | MS | MS | MS |
Chromatography type | Reversed phase | Reversed phase | HILIC | HILIC |
Chromatography system | Thermo Vanquish | Thermo Vanquish | Thermo Vanquish | Thermo Vanquish |
Column | Waters Acquity BEH C18 (150 x 2mm,1.7um) | Waters Acquity BEH C18 (100 x 2mm,1.7um) | Waters Acquity BEH Amide (150 x 2.1mm,1.7um) | Waters Acquity BEH Amide (150 x 2.1mm,1.7um) |
MS Type | ESI | ESI | ESI | ESI |
MS instrument type | Orbitrap | Orbitrap | Orbitrap | Orbitrap |
MS instrument name | Thermo Q Exactive Plus Orbitrap | Thermo Q Exactive Plus Orbitrap | Thermo Q Exactive Plus Orbitrap | Thermo Q Exactive Plus Orbitrap |
Ion Mode | POSITIVE | NEGATIVE | POSITIVE | NEGATIVE |
Units | Peak area | Peak area | Peak area | Peak area |
MS:
MS ID: | MS003402 |
Analysis ID: | AN003651 |
Instrument Name: | Thermo Q Exactive Plus Orbitrap |
Instrument Type: | Orbitrap |
MS Type: | ESI |
MS Comments: | Data processing was performed using MS-DIAL for peak picking, alignment, and identification. For metabolite analysis, in house m/z and retention time libraries were used in addition to MS/MS spectra databases in msp format. MS-DIAL parameters were set as follows: MS1 tolerance, 0.05Da; MS2 tolerance, 0.025 Da; retention time begin, 0 min; retention time end, 100 min; minimum peak height, 10000; mass slice width, 0.1 Da; smoothing level, 3 scans; minimum peak width, 5 scans; sigma window value, 0.5. We considered M−H, M–H2O−H, M+Na-2H, M+Cl, M+FA-H, 2M−H, 2M+FA-H, M−2H, 3M-H adduct in negative ionization mode and M+H, M+Na, M+ACN+H, M+H–H2O, M+H–2H2O, M+2Na-H, M+ACN+Na, M+2ACN+H, 2M+H, M+2H, 2M+ACN+Na in positive ionization mode. Execute retention time correction on IS and IS kit with a RT tolerance of 0.1 min and a mass tolerance of 0.015 Da were performed. In supplementary table X all parameter settings for MS-Dial were reported. For in silico compound annotation of ion features with an acquired tandem mass spectrum MS-FINDER The MS1 and MS2 tolerances were set to 5 and 15 ppm, respectively. Formula finder were exclusively processed with C, H, O, N, P and S atoms. |
Ion Mode: | POSITIVE |
MS ID: | MS003403 |
Analysis ID: | AN003652 |
Instrument Name: | Thermo Q Exactive Plus Orbitrap |
Instrument Type: | Orbitrap |
MS Type: | ESI |
MS Comments: | Data processing was performed using MS-DIAL for peak picking, alignment, and identification. For metabolite analysis, in house m/z and retention time libraries were used in addition to MS/MS spectra databases in msp format. MS-DIAL parameters were set as follows: MS1 tolerance, 0.05Da; MS2 tolerance, 0.025 Da; retention time begin, 0 min; retention time end, 100 min; minimum peak height, 10000; mass slice width, 0.1 Da; smoothing level, 3 scans; minimum peak width, 5 scans; sigma window value, 0.5. We considered M−H, M–H2O−H, M+Na-2H, M+Cl, M+FA-H, 2M−H, 2M+FA-H, M−2H, 3M-H adduct in negative ionization mode and M+H, M+Na, M+ACN+H, M+H–H2O, M+H–2H2O, M+2Na-H, M+ACN+Na, M+2ACN+H, 2M+H, M+2H, 2M+ACN+Na in positive ionization mode. Execute retention time correction on IS and IS kit with a RT tolerance of 0.1 min and a mass tolerance of 0.015 Da were performed. In supplementary table X all parameter settings for MS-Dial were reported. For in silico compound annotation of ion features with an acquired tandem mass spectrum MS-FINDER The MS1 and MS2 tolerances were set to 5 and 15 ppm, respectively. Formula finder were exclusively processed with C, H, O, N, P and S atoms. |
Ion Mode: | NEGATIVE |
MS ID: | MS003404 |
Analysis ID: | AN003653 |
Instrument Name: | Thermo Q Exactive Plus Orbitrap |
Instrument Type: | Orbitrap |
MS Type: | ESI |
MS Comments: | Data processing was performed using MS-DIAL for peak picking, alignment, and identification. For metabolite analysis, in house m/z and retention time libraries were used in addition to MS/MS spectra databases in msp format. MS-DIAL parameters were set as follows: MS1 tolerance, 0.05Da; MS2 tolerance, 0.025 Da; retention time begin, 0 min; retention time end, 100 min; minimum peak height, 10000; mass slice width, 0.1 Da; smoothing level, 3 scans; minimum peak width, 5 scans; sigma window value, 0.5. We considered M−H, M–H2O−H, M+Na-2H, M+Cl, M+FA-H, 2M−H, 2M+FA-H, M−2H, 3M-H adduct in negative ionization mode and M+H, M+Na, M+ACN+H, M+H–H2O, M+H–2H2O, M+2Na-H, M+ACN+Na, M+2ACN+H, 2M+H, M+2H, 2M+ACN+Na in positive ionization mode. Execute retention time correction on IS and IS kit with a RT tolerance of 0.1 min and a mass tolerance of 0.015 Da were performed. In supplementary table X all parameter settings for MS-Dial were reported. For in silico compound annotation of ion features with an acquired tandem mass spectrum MS-FINDER The MS1 and MS2 tolerances were set to 5 and 15 ppm, respectively. Formula finder were exclusively processed with C, H, O, N, P and S atoms. |
Ion Mode: | POSITIVE |
MS ID: | MS003405 |
Analysis ID: | AN003654 |
Instrument Name: | Thermo Q Exactive Plus Orbitrap |
Instrument Type: | Orbitrap |
MS Type: | ESI |
MS Comments: | Data processing was performed using MS-DIAL for peak picking, alignment, and identification. For metabolite analysis, in house m/z and retention time libraries were used in addition to MS/MS spectra databases in msp format. MS-DIAL parameters were set as follows: MS1 tolerance, 0.05Da; MS2 tolerance, 0.025 Da; retention time begin, 0 min; retention time end, 100 min; minimum peak height, 10000; mass slice width, 0.1 Da; smoothing level, 3 scans; minimum peak width, 5 scans; sigma window value, 0.5. We considered M−H, M–H2O−H, M+Na-2H, M+Cl, M+FA-H, 2M−H, 2M+FA-H, M−2H, 3M-H adduct in negative ionization mode and M+H, M+Na, M+ACN+H, M+H–H2O, M+H–2H2O, M+2Na-H, M+ACN+Na, M+2ACN+H, 2M+H, M+2H, 2M+ACN+Na in positive ionization mode. Execute retention time correction on IS and IS kit with a RT tolerance of 0.1 min and a mass tolerance of 0.015 Da were performed. In supplementary table X all parameter settings for MS-Dial were reported. For in silico compound annotation of ion features with an acquired tandem mass spectrum MS-FINDER The MS1 and MS2 tolerances were set to 5 and 15 ppm, respectively. Formula finder were exclusively processed with C, H, O, N, P and S atoms. |
Ion Mode: | NEGATIVE |