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. 2016 May 25;113(24):6719–6724. doi: 10.1073/pnas.1524665113

Table S2.

Compounds observed in charge-deconvoluted LC-QTOF-MS of S. Typhi Vi antigen glycolipid termini

GalNAcA residues Ac Compounds Species Calculated mass, u Observed mass, u Difference Error, ppm
2 0 anhydroHexNAcA-HexNAcA-HexNAc-(C14OH/C14OH) [M] 1,089.583 1,089.587 0.004 3.8
2 0 anhydroHexNAcA-HexNAcA-HexNAc-(C14OH/C16OH) [M] 1,117.615 1,117.625 0.010 9.7
3 0 anhydroHexNAcA-(HexNAcA)2-HexNAc-(C14OH/C14OH) [M] 1,306.642 1,306.643 0.001 0.5
[M-H+Na] 1,328.623 1,328.623 0.000 −0.5
[M-2H+2Na] 1,350.605 1,350.606 0.001 0.1
3 0 anhydroHexNAcA-(HexNAcA)2-HexNAc-(C14OH/C15OH) [M] 1,320.658 1,320.658 0.000 0.0
[M-H+Na] 1,342.639 1,342.639 0.000 −0.4
3 0 anhydroHexNAcA-(HexNAcA)2-HexNAc-(C14OH/C16OH) [M] 1,334.673 1,334.678 0.005 3.6
[M-H+Na] 1,356.655 1,356.659 0.004 2.6
4 0 anhydroHexNAcA-(HexNAcA)3-HexNAc-(C14OH/C14OH) [M] 1,523.701 1,523.703 0.002 1.4
[M-H+Na] 1,545.682 1,545.683 0.001 0.6
[M-H20] 1,505.692 1,505.692 0.000 0.0
4 0 anhydroHexNAcA-(HexNAcA)3-HexNAc-(C14OH/C16OH) [M] 1,551.732 1,551.730 −0.002 −1.2
[M-H+Na] 1,573.714 1,573.715 0.001 0.9
4 1 anhydroHexNAcA-(HexNAcA)3-Ac-HexNAc-(C14OH/C14OH) [M] 1,565.713 1,565.712 −0.001 −0.6
[M-H+Na] 1,587.693 1,587.692 −0.001 −0.9
4 1 anhydroHexNAcA-(HexNAcA)3-Ac-HexNAc-(C14OH/C16OH) [M] 1,593.744 1,593.743 −0.001 −0.9
[M-H+Na] 1,615.726 1,615.718 −0.008 −5.4
5 0 anhydroHexNAcA-(HexNAcA)4-HexNAc-(C14OH/C14OH) [M] 1,740.759 1,740.761 0.002 1.2
[M-H+Na] 1,762.741 1,762.742 0.001 0.7
5 0 anhydroHexNAcA-(HexNAcA)4-HexNAc-(C14OH/C16OH) [M] 1,768.790 1,768.786 −0.004 −2.7
[M-H20] 1,750.780 1,750.776 −0.004 −2.0
5 1 anhydroHexNAcA-(HexNAcA)4-Ac-HexNAc-(C14OH/C14OH) [M] 1,782.770 1,782.772 0.002 1.1
[M-H+Na] 1,804.752 1,804.755 0.003 1.9
5 1 anhydroHexNAcA-(HexNAcA)4-Ac-HexNAc-(C14OH/C16OH) [M] 1,810.801 1,810.796 −0.005 −2.5
[M-H+Na] 1,832.783 1,832.778 −0.005 −2.7
5 2 anhydroHexNAcA-(HexNAcA)4-Ac2-HexNAc-(C14OH/C14OH) [M] 1,824.780 1,824.782 0.002 0.9
[M-H+Na] 1,846.762 1,846.763 0.001 0.4
5 2 anhydroHexNAcA-(HexNAcA)4-Ac2-HexNAc-(C14OH/C16OH) [M] 1,852.812 1,852.807 −0.005 −2.3
[M-H+Na] 1,874.794 1,874.786 −0.008 −3.8
6 0 anhydroHexNAcA-(HexNAcA)5-HexNAc-(C14OH/C15OH) [M] 1,971.833 1,971.829 −0.004 −2.3
6 0 anhydroHexNAcA-(HexNAcA)5-HexNAc-(C14OH/C16OH) [M] 1,985.849 1,985.853 0.004 1.8
6 1 anhydroHexNAcA-(HexNAcA)5-Ac-HexNAc-(C14OH/C14OH) [M] 1,999.828 1,999.830 0.002 1.0
6 1 anhydroHexNAcA-(HexNAcA)5-Ac-HexNAc-(C14OH/C15OH) [M] 2,013.844 2,013.838 −0.006 −2.8
6 1 anhydroHexNAcA-(HexNAcA)5-Ac-HexNAc-(C14OH/C16OH) [M] 2,027.860 2,027.852 −0.007 −3.6
6 2 anhydroHexNAcA-(HexNAcA)5-Ac2-HexNAc-(C14OH/C14OH) [M] 2,041.839 2,041.840 0.008 0.5
6 2 anhydroHexNAcA-(HexNAcA)5-Ac2-HexNAc-(C14OH/C15OH) [M] 2,055.855 2,055.862 0.007 3.7
6 2 anhydroHexNAcA-(HexNAcA)5-Ac2-HexNAc-(C14OH/C16OH) [M] 2,069.870 2,069.868 −0.002 −0.9
6 3 anhydroHexNAcA-(HexNAcA)5-Ac3-HexNAc-(C14OH/C16OH) [M] 2,111.881 2,111.883 0.002 1.2

u, atomic mass unit.