TABLE 1.
Calculated and observed m/z values for protonated, sodiated, and deprotonated molecular ions of vegetative cell wall muropeptides
Muropeptidea | Ion |
m/z
|
Δm (Da)b | Muropeptide composition
|
||||||
---|---|---|---|---|---|---|---|---|---|---|
Observed | Calculated | Glcc | Murd | Ala | Glu | A2pm | Gly | |||
1 | [M + Na]+ | 892.7 | 893.9 | −1.1 | 1 | 1 | 1 | 1 | 1 | 0 |
[M − H]− | 868.8 | 869.9 | −1.2 | |||||||
2 | [M + Na]+ | 972.6 | 893.9 | 78.5 | 1 | 1 | 1 | 1 | 1 | 0 |
[M − H]− | 948.0 | 869.9 | 78.5 | |||||||
3 | [M + H]+ | 870.3 | 871.9 | −1.6 | 1 | 1 | 1 | 1 | 1 | 0 |
[M − H]− | 868.1 | 869.9 | −1.8 | |||||||
4 | [M + H]+ | 829.1 | 871.9 | −42.8 | 1 | 1 | 1 | 1 | 1 | 0 |
[M − H]− | 827.1 | 869.9 | −42.8 | |||||||
5 | [M + H]+ | 699.8 | 699.7 | 0.1 | 1 | 1 | 1 | 1 | 0 | 0 |
[M − H]− | 698.2 | 697.7 | 0.5 | |||||||
6 | [M + H]+ | 941.7 | 942.9 | 1.2 | 1 | 1 | 2 | 1 | 2 | 0 |
[M − H]− | 940.2 | 940.9 | 0.7 | |||||||
7 | [M + Na]+ | 1,136.9 | 1,137.0 | 0.1 | 1 | 1 | 2 | 1 | 1 | 0 |
[M − H]− | 1,112.9 | 1,113.0 | 0.1 | |||||||
8 | [M + Na]+ | 1,136.4 | 1,137.0 | −0.6 | 1 | 1 | 2 | 1 | 2 | 0 |
[M − H]− | 1,111.9 | 1,113.0 | −1.1 | |||||||
9 | [M + Na]+ | 1,022.3 | 1,021.9 | 0.4 | 1 | 1 | 2 | 1 | 1 | 1 |
[M − H]− | 997.1 | 997.9 | −0.9 | |||||||
10 | [M + Na]+ | 1,334.5 | 1,337.2 | −2.7 | 1 | 1 | 3 | 2 | 2 | 0 |
[M − H]− | 1,310.2 | 1,313.2 | −3 | |||||||
11 | [M + Na]+ | 1,034.7 | 1,036 | −1.2 | 1 | 1 | 3 | 1 | 1 | 0 |
[M − H]− | 1,010.8 | 1,012 | −1.1 | |||||||
12 | [M + Na]+ | 1,612.8 | 1,817.8 | 205.0 | 1 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,589.2 | 1,793.8 | 204.6 | |||||||
13 | [M + Na]+ | 1,896.5 | 1,817.8 | 78.7 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,872.5 | 1,793.8 | 78.7 | |||||||
14 | [M + H]+ | 1,384.1 | 1,385.5 | 1.4 | 1 | 1 | 4 | 2 | 2 | 0 |
[M − H]− | 1,382.6 | 1,383.5 | 0.9 | |||||||
15 | [M + Na]+ | 1,815.9 | 1,817.8 | −1.9 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,792.3 | 1,793.8 | −1.5 | |||||||
16 | [M + H]+ | 1,872.6 | 1,795.8 | 76.8 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,871.3 | 1,793.8 | 77.5 | |||||||
17a | [M + H]+ | 1,872.6 | 1,795.8 | 76.8 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,871.5 | 1,793.8 | 77.3 | |||||||
17b | [M + H]+ | 1,590.7 | 1,795.8 | 205.1 | 1 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,588.0 | 1,793.8 | 205.8 | |||||||
18 | [M + Na]+ | 1,773.4 | 1,817.8 | −44.4 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,749.5 | 1,793.8 | −44.3 | |||||||
19 | [M + Na]+ | 1,773.4 | 1,817.8 | −44.4 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,749.5 | 1,793.8 | −44.3 | |||||||
20 | [M + H]+ | 1,794.9 | 1,795.8 | 0.9 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,792.8 | 1,793.8 | 1.0 | |||||||
21 | [M + Na]+ | 1,816.6 | 1,817.8 | 1.2 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,792.8 | 1,793.8 | 1.0 | |||||||
22 | [M + H]+ | 1,753.0 | 1,795.8 | −42.8 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,750.2 | 1,793.8 | −43.6 | |||||||
23 | [M + H]+ | 1,753.0 | 1,795.8 | −42.8 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,750.2 | 1,793.8 | −43.6 | |||||||
24 | [M + Na]+ | 1,945.8 | 1,945.9 | −0.1 | 2e | 2e | 4e | 2e | 2e | 1e |
[M − H]− | 1,920.5 | 1,921.9 | −1.4 | |||||||
25 | [M + Na]+ | 1,945.8 | 1,945.9 | −0.1 | 2 | 2 | 4 | 2 | 2 | 1 |
[M − H]− | 1,921.5 | 1,921.9 | −0.4 | |||||||
26 | [M + Na]+ | 1,889.5 | 1,888.9 | 0.6 | 2 | 2 | 4 | 2 | 2 | 0 |
[M − H]− | 1,865.1 | 1,864.9 | 0.2 | |||||||
27 | [M + Na]+ | 1,961.3 | 1,959.9 | 1.4 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,936.8 | 1,935.9 | 0.9 | |||||||
28 | [M + Na]+ | 2,743.5 | 2,740.7 | −2.8 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,718.3 | 2,716.7 | −1.6 | |||||||
29 | [M + Na]+ | 2,537.6 | 2,739.7 | 202.1 | 2 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,513.4 | 2,716.7 | 203.3 | |||||||
30 | [M + H]+ | 2,719.9 | 2,718.7 | 1.2 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,717.6 | 2,716.7 | 0.9 | |||||||
31 | [M + H]+ | 2,718.3 | 2,718.7 | −0.4 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,716.1 | 2,716.7 | −0.1 | |||||||
32 | [M + Na]+ | 2,701.6 | 2,740.7 | −40.7 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,674.7 | 2,716.7 | −42.0 | |||||||
33 | [M + Na]+ | 2,701.6 | 2,740.7 | 40.6 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,674.7 | 2,716.7 | 42.0 | |||||||
34 | [M + Na]+ | 2,868.4 | 2,868.6 | 0.2 | 3 | 3 | 6 | 3 | 3 | 1 |
[M − H]− | 2,843.0 | 2,844.6 | 1.1 | |||||||
35 | [M + H]+ | 3,642.8 | 3,641.6 | 1.2 | 4 | 4 | 7 | 4 | 4 | 0 |
[M − H]− | 3,638.5 | 3,639.6 | 1.1 | |||||||
36 | [M + H]+ | 1,774.9 | 1,794.8 | −19.9 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,772.7 | 1,793.8 | −21.1 | |||||||
37 | [M + Na]+ | 3,662.3 | 3,663.6 | −1.3 | 4 | 4 | 7 | 4 | 4 | 0 |
[M − H]− | 3,635.5 | 3,639.6 | −4.1 | |||||||
38 | [M + H]+ | 2,700.1 | 2,718.7 | −18.6 | 3 | 3 | 5 | 3 | 3 | 0 |
[M − H]− | 2,696.8 | 2,716.7 | −19.9 | |||||||
A1 | [M + Na]+ | 1,800.5 | 1,817.8 | 17.3 | 2 | 2 | 3 | 2 | 2 | 0 |
[M − H]− | 1,775.3 | 1,793.8 | 18.5 | |||||||
B1 | [M + H]+ | 1,014.7 | 1,013.9 | 0.8 | 1 | 1 | 3 | 1 | 1 | 0 |
[M − H]− | 1,012.8 | 1,011.9 | 0.9 | |||||||
B2 | [M + Na]+ | 993.7 | 1,035.9 | −42.2 | 1 | 1 | 3 | 1 | 2 | 0 |
[M − H]− | 969.3 | 1,011.9 | −42.6 | |||||||
B3 | [M + H]+ | 1,255.5 | 1,257.2 | −1.7 | 1 | 1 | 4 | 1 | 1 | 0 |
[M − H]− | 1,253.3 | 1,255.2 | −1.9 | |||||||
B4 | [Na + H]+ | 1,946.0 | 1,945.9 | 0.1 | 2 | 2 | 4 | 2 | 2 | 1 |
[M − H]− | 1,921.3 | 1,921.9 | −0.6 | |||||||
B5 | [M + H]+ | 2,016.3 | 1,937.9 | 78.4 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 2,013.7 | 1,935.9 | 77.8 | |||||||
B6 | [M + H]+ | 1,937.1 | 1,937.9 | 0.8 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,934.4 | 1,935.9 | 1.5 | |||||||
B7 | [M + Na]+ | 1,959.8 | 1,959.9 | 0.1 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,935.1 | 1,935.9 | 0.8 | |||||||
B8 | [M + Na]+ | 1,916.3 | 1,959.9 | −43.6 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,892.6 | 1,935.9 | −43.3 | |||||||
B9 | [M + Na]+ | 1,916.3 | 1,959.9 | −43.6 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,892.6 | 1,935.9 | −43.3 | |||||||
B10 | [M + Na]+ | 1,875.3 | 1,959.9 | −84.2 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,850.8 | 1,935.9 | −84.2 | |||||||
B11 | [M + Na]+ | 2,882.1 | 2,882.8 | 0.7 | 3 | 3 | 7 | 3 | 3 | 0 |
[M − H]− | 2,858.2 | 2,858.8 | 0.6 | |||||||
B12 | [M + Na]+ | 2,881.5 | 2,882.8 | 1.3 | 3 | 3 | 7 | 3 | 3 | 0 |
[M − H]− | 2,857.1 | 2,858.8 | 1.7 | |||||||
B13 | [M + Na]+ | 2,879.6 | 2,882.8 | 3.2 | 3 | 3 | 7 | 3 | 3 | 0 |
[M − H]− | 2,854.7 | 2,858.8 | 4.1 | |||||||
B14 | [M + Na]+ | 2,837.8 | 2,882.8 | 45.0 | 3 | 3 | 7 | 3 | 3 | 0 |
[M − H]− | 2,813.3 | 2,858.8 | 45.5 | |||||||
B15 | [M + Na]+ | 2,837.3 | 2,882.8 | 45.5 | 3 | 3 | 7 | 3 | 3 | 0 |
[M − H]− | 2,815.1 | 2,858.8 | 43.7 | |||||||
B16 | [M + Na]+ | 3,804.0 | 3,805.7 | 1.7 | 4 | 4 | 9 | 4 | 4 | 0 |
[M − H]− | 3,780.4 | 3,781.7 | 1.3 | |||||||
B17 | [Na + H]+ | 1,916.1 | 1,937.9 | 21.8 | 2 | 2 | 5 | 2 | 2 | 0 |
[M − H]− | 1,913.8 | 1,935.9 | 22.1 |
Muropeptides are numbered as indicated in Fig. 1.
Difference between observed and calculated protonated, sodiated, or deprotonated molecular mass values. Boldface characters denote m/z values calculated as the most likely combinations of the list components which nevertheless deviated largely from the observed values. For explanation, see text.
Glc, N-acetylglucosamine.
Mur, N-acetylmuramitol.
Not determined but estimated from mass value.