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MB Sample ID: SA100960

Local Sample ID:WG350-2
Subject ID:SU001456
Subject Type:Bacteria
Subject Species:Escherichia coli
Taxonomy ID:562

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Combined analysis:

Analysis ID AN002303
Analysis type MS
Chromatography type Reversed phase
Chromatography system Thermo Accela 1250
Column Thermo Accucore C18 (100 2.1mm, 2.6um)
MS instrument type Orbitrap
MS instrument name Thermo Q Exactive Orbitrap
Units Peak Intensity


MS ID:MS002146
Analysis ID:AN002303
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Comments:LC-MS analysis was done using a Exactive Orbitrap mass spectrometer, coupled to an Accela U-HPLC and HTC PAL autosampler. The mass spectrometer was run in negative mode, scanning a mass-charge ratio (m/z) range of 85-1000. The RAW file output from the mass spectrometer was converted from the profile mode into centroid mode using the ReAdW or Proteowizard program and further analyzed using the ElMAVEN program. Data from replicate samples for each time point was aligned within MAVEN and ion chromatograms were extracted for each compound to within a 10 PPM window of the expected m/z value. Peaks were detected from these ion chromatograms and their quality was ascertained using default settings available in MAVEN. Metabolites were identified by matching the retention times as well as the m/z values to >99% pure commercial standards for which in-house calibration was done. Grouped peaks from replicate samples for all time points were matched to the expected retention time of standards, and the peaks with a quality score of at least 0.5 were hand picked for metabolites of interest. Signals obtained from blank runs were used for noise correction and only peaks with a signal intensity of at least 1000 counts were considered.