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MB Sample ID: SA101501

Local Sample ID:C-1S4P8-U-00
Subject ID:SU001459
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606

Select appropriate tab below to view additional metadata details:

Combined analysis:

Analysis ID AN002312 AN002313
Analysis type MS MS
Chromatography type Reversed phase HILIC
Chromatography system Agilent 1290 Infinity II Agilent 1290 Infinity II
Column Agilent ZORBAX RRHD Eclipse Plus C18 (50 x 2.1 mm,1.8 µm) SeQuant ZIC-HILIC (100 x 2.1mm,3.5um)
MS Type ESI ESI
MS instrument type QTOF QTOF
MS instrument name Agilent 6550 QTOF Agilent 6545 QTOF
Ion Mode NEGATIVE POSITIVE
Units area area

MS:

MS ID:MS002155
Analysis ID:AN002312
Instrument Name:Agilent 6550 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Database dependent targeted identification: Metabolites were identified based upon in-house database matching considering retention time, accurate mass, and MSMS matching (when available) matching with pure standards analyzed under the same conditions. Untargeted metabolomics analysis: Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. Width of overlapping m/z slices (mzwid) = 0.003 or 0.015, and retention time window (bw) = 12.4 s and 22 s for ZHP and RPN, respectively. Minimum and maximum peak width were 5 and 20 s for reverse phase and 10 and 60 s for HILIC. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Annotation of the untargeted data was facilitated by xMSannotator using the annotation scheme of Schymanski et al. (Environmental Science & Technology, 2014). Level 1 and 2 annotations were those that were confirmed with database dependent annotation. Lower confidence annotations (level 4) are those from the HMDB and T3DB online databases that were highly ranking by xMSannotator. Level 5 annotations were named by “mz_rt”. Metadata for the analysis including the batch and run order of each injection are provided in the Metafile, “Meta_2019_Michels2017_1977.csv”. We also included the Specific gravity measurements and dilution factor performed for each sample prior to data acquisition.
Ion Mode:NEGATIVE
  
MS ID:MS002156
Analysis ID:AN002313
Instrument Name:Agilent 6545 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Database dependent targeted identification: Metabolites were identified based upon in-house database matching considering retention time, accurate mass, and MSMS matching (when available) matching with pure standards analyzed under the same conditions. Untargeted metabolomics analysis: Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. Width of overlapping m/z slices (mzwid) = 0.003 or 0.015, and retention time window (bw) = 12.4 s and 22 s for ZHP and RPN, respectively. Minimum and maximum peak width were 5 and 20 s for reverse phase and 10 and 60 s for HILIC. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Annotation of the untargeted data was facilitated by xMSannotator using the annotation scheme of Schymanski et al. (Environmental Science & Technology, 2014). Level 1 and 2 annotations were those that were confirmed with database dependent annotation. Lower confidence annotations (level 4) are those from the HMDB and T3DB online databases that were highly ranking by xMSannotator. Level 5 annotations were named by “mz_rt”. Metadata for the analysis including the batch and run order of each injection are provided in the Metafile, “Meta_2019_Michels2017_1977.csv”. We also included the Specific gravity measurements and dilution factor performed for each sample prior to data acquisition.
Ion Mode:POSITIVE
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