Peak List - Distilled alcoholic beverage, whisky
16016 Distilled alcoholic beverage, whisky, Positive mode

     
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Switch Positive/Negative modes

Click the "Positive" or "Negative" button.

Use of Peak Table

Sort:
Click the table header.
Search:
Enter keywords in "Search:" field.
Show peak details:
Click the peak button with the peak number in the left-most cell of the row.
Select a peak:
Click a row. The row will highlighted in blue
Search similar peaks in all foods:
Click the "Search in all foods" button when a peak is selected.
The value peak intensity:
A value in the "Int. (log)" column shows a log10 transformed peak area that is normalized by the median value of all peaks in the sample.
The color of Int. (log) column:
Black: the median value (=0), Red: higher than median value, Green: lower than the median value. The strongest color of red or green shows 1000 fold higher or lower than the median value.
#Cand.
Number of the candidates found in each database.
ALL: total number, KG: KEGG, KN: KNApSAcK, HM: HMDB, LM: LIPID MAPS, and FL: the flavonoid database in metabolomics.jp.
The ratio of the number of candidates to the total number is represented by the color strength of the label.
FS2, FS3:
The values in the FS2 and FS3 columns show scores of FlavonoidSearch examined using MS2 and MS3 spectra, respectively, in the positive mode. The highest value of the hit scores for several candidate of flavonoid aglycones are shown.

Use of 2D mass chromatogram

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Change the image intensity:
Press the cursor keys. Up or Left key: decrease the intensity. Down or Right key: increase the intensity.
Show peak positions:
Click the "Show peak positions" button. The detected peaks are represented by small brown pointers. The selected peak is represented as a large red pointer.
Select a peak:
Double click on the 2D panel. The nearest peak at the clicked position is selected, and only the selected peak is shown in the peak table.
Clear peak selection:
Click "Clear selection" button.


Peak No. RT (min) m/z Int. (log) Adduct DB Search Results #Cand. MSn FS2 FS3

Sample Details

Common procedures for sample preparation, instrumental analysis, and data processing is available here.
Further details of the methods, such as about negative controls (mock) and order of the analysis, are available at the Metabolonote website. (Under preparation)

* Image is for illustration purposes, and may differ from the one actually analyzed.

Download

Mass chromatogram data Binary raw mzXML
 Positive Method1: High-resolution, MS2
 Positive Method5: Low-resolution, MS2/MS3
 Negative Method1: High-resolution, MS2
Peak list and MSn data (Positive and Negative)


The mzXML data and the peak list data available above can be opened by the MassChroViewer software. Detailed information, such as exact peak position, raw MSn data for each scan can be seen, and further annotation looking at the chemical structures of candidate compounds can be performed with the tool. MassChroViewer is available free of charge for academic purposes.