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. 1999 Jul;181(13):3956–3966. doi: 10.1128/jb.181.13.3956-3966.1999

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
a

Muropeptides are numbered as indicated in Fig. 1

b

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. 

c

Glc, N-acetylglucosamine. 

d

Mur, N-acetylmuramitol. 

e

Not determined but estimated from mass value. 

HHS Vulnerability Disclosure