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MB Sample ID: SA345848

Local Sample ID:DMSO_2
Subject ID:SU003298
Subject Type:Cultured cells
Subject Species:Plasmodium falciparum
Taxonomy ID:5833

Select appropriate tab below to view additional metadata details:

Combined analysis:

Analysis ID AN005221 AN005222
Analysis type MS MS
Chromatography type HILIC HILIC
Chromatography system Thermo Vanquish Thermo Vanquish
Column Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um) Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um)
MS Type ESI ESI
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Orbitrap Exploris 120 Thermo Orbitrap Exploris 120
Ion Mode POSITIVE NEGATIVE
Units Peak height Peak height

MS:

MS ID:MS004954
Analysis ID:AN005221
Instrument Name:Thermo Orbitrap Exploris 120
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Data were acquired as a full scan in positive and negative ionization modes with a heated electrospray source and an Orbitrap resolution of 120,000 from 70 to 1,050 m/z. Ion source voltage was 3,500 V in positive mode and 2,500 V in negative mode. The ion transfer tube temperature was 325 °C and the vaporizer temperature was 350 °C. Gas mode was set to static with sheath gas, aux gas, and sweep gas at 50, 10, and 1, respectively. Samples within the LC-MS batch were sorted according to blocks of replicates and randomized. To facilitate metabolite identification, approximately 350 authentic metabolite standards were analyzed before the LC-MS batch, and their peaks and retention time were manually checked using the MZmine software. Pooled biological quality control samples and extraction solvent blanks were analyzed periodically throughout the batch to monitor LC-MS signal reproducibility and assist metabolite identification procedures. Raw LC-MS metabolomics data were analysed using the open source software, IDEOM (http://mzmatch.sourceforge.net/ideom.php). Briefly, the IDEOM workflow uses msconvert to convert raw files to mzXML format, XCMS (Centwave) to pick LC-MS peak signals, and MZmatch for alignment and annotation of related metabolite peaks. Default IDEOM parameters were used to eliminate unwanted noise and artifact peaks. Confident metabolite identification was made by matching accurate masses to the retention time of the ~350 authentic standards. When these authentic standards were unavailable, putative metabolite identification used accurate mass and predicted retention times, as previously described. Metabolite abundance was represented by LC-MS peak height.
Ion Mode:POSITIVE
  
MS ID:MS004955
Analysis ID:AN005222
Instrument Name:Thermo Orbitrap Exploris 120
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Data were acquired as a full scan in positive and negative ionization modes with a heated electrospray source and an Orbitrap resolution of 120,000 from 70 to 1,050 m/z. Ion source voltage was 3,500 V in positive mode and 2,500 V in negative mode. The ion transfer tube temperature was 325 °C and the vaporizer temperature was 350 °C. Gas mode was set to static with sheath gas, aux gas, and sweep gas at 50, 10, and 1, respectively. Samples within the LC-MS batch were sorted according to blocks of replicates and randomized. To facilitate metabolite identification, approximately 350 authentic metabolite standards were analyzed before the LC-MS batch, and their peaks and retention time were manually checked using the MZmine software. Pooled biological quality control samples and extraction solvent blanks were analyzed periodically throughout the batch to monitor LC-MS signal reproducibility and assist metabolite identification procedures. Raw LC-MS metabolomics data were analysed using the open source software, IDEOM (http://mzmatch.sourceforge.net/ideom.php). Briefly, the IDEOM workflow uses msconvert to convert raw files to mzXML format, XCMS (Centwave) to pick LC-MS peak signals, and MZmatch for alignment and annotation of related metabolite peaks. Default IDEOM parameters were used to eliminate unwanted noise and artifact peaks. Confident metabolite identification was made by matching accurate masses to the retention time of the ~350 authentic standards. When these authentic standards were unavailable, putative metabolite identification used accurate mass and predicted retention times, as previously described. Metabolite abundance was represented by LC-MS peak height.
Ion Mode:NEGATIVE
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