Table 1.
Assignment of the major ions of CS/DS hexasaccharide fraction detected by IMS MS. nS-number of SO3 groups.
| No. | m/z exp | m/z Theor | Mass Accuracy (ppm) | Proposed Stucture | Sulfation | Molecular Ion |
|---|---|---|---|---|---|---|
| 1 | 305.040 | 305.037 | −8.7 | 4,5-Δ-GlcAGalNAcIdoAGalNAc (2S) | 2S | [M-3H]3− |
| 2 | 314.309 | 314.306 | −11.1 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (1S) | 1S | [M-6H+2Na]4− |
| 3 | 323.308 | 323.304 | −13.2 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-4H]4− |
| 4 | 324.301 | 324.297 | −13.9 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (2S) | 2S | [M-5H+Na]4− |
| 5 | 343.296 | 343.293 | −8.7 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-4H]4− |
| 6 | 348.792 | 348.789 | −10.1 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-5H+Na]4− |
| 7 | 352.785 | 352.782 | −9.2 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-3H+K]2− |
| 8 | 354.281 | 354.284 | 8.5 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-6H+2Na]4− |
| 9 | 358.783 | 358.780 | −9.8 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (4S) | 4S | [M-4H]4− |
| 10 | 363.279 | 363.282 | 9.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-4H]4− |
| 11 | 372.774 | 372.771 | −8.1 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-5H+K]4− |
| 12 | 374.269 | 374.273 | 11.4 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-6H+2Na]4− |
| 13 | 384.990 | 384.994 | 11.3 | 4,5-Δ-GlcAGalNAcIdoAGalNAc (5S) | 5S | [M-3H]3− |
| 14 | 404.753 | 404.755 | 5.8 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (1S) | 1S | [M-3H]3− |
| 15 | 419.414 | 419.410 | −9.5 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (1S) | 1S | [M-5H+2Na]3− |
| 16 | 425.404 | 425.408 | 8.6 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (2S) | 2S | [M-3H]3− |
| 17 | 431.410 | 431.408 | −5.4 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-3H]3− |
| 18 | 437.411 | 437.408 | −7.6 | GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-3H]3− |
| 19 | 444.062 | 444.059 | −6.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-4H+K]3− |
| 20 | 449.064 | 449.060 | −8.9 | 4,5-Δ-GlcAGalNAcIdoAGalNAc - H2O (2S) | 2S | [M-2H]2− |
| 21 | 452.064 | 452.060 | −8.8 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (3S) | 3S | [M-3H]3− |
| 22 | 458.064 | 458.060 | −8.7 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-3H]3− |
| 23 | 465.390 | 465.387 | −5.7 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-4H+Na]3− |
| 24 | 470.714 | 470.712 | −5.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-4H+K]3− |
| 25 | 472.712 | 472.715 | 5.6 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-5H+2Na]3− |
| 26 | 478.035 | 478.039 | 8.4 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-5H+Na+K]3− |
| 27 | 480.046 | 480.042 | −8.3 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-6H+3Na]3− |
| 28 | 484.709 | 484.712 | 6.9 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-3H]3− |
| 29 | 492.041 | 492.040 | −2.7 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-4H+Na]3− |
| 30 | 497.365 | 497.364 | −2.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-4H+K]3− |
| 31 | 499.369 | 499.367 | −4.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-5H+2Na]3− |
| 32 | 510.014 | 510.016 | 3.9 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (4S) | 4S | [M-5H+2K]3− |
| 33 | 570.994 | 570.990 | −7.0 | 4,5-Δ-GlcAGalNAcIdoAGalNAc (4S) | 4S | [M-5H+3Na]2− |
| 34 | 629.617 | 629.619 | 3.2 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (1S) | 1S | [M-4H+2Na]2− |
| 35 | 638.612 | 638.610 | −3.1 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (2S) | 2S | [M-2H]2− |
| 36 | 647.620 | 647.616 | −7.0 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-2H]2− |
| 37 | 656.626 | 656.621 | −7.6 | GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-2H]2− |
| 38 | 678.595 | 678.589 | −8.8 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 - H2O (3S) | 3S | [M-2H]2− |
| 39 | 687.596 | 687.594 | −2.9 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-2H]2− |
| 40 | 698.584 | 698.585 | 1.4 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-3H+Na]2− |
| 41 | 706.569 | 706.572 | 4.2 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-3H+K]2− |
| 42 | 717.566 | 717.563 | −4.9 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-4H+Na+K]2− |
| 43 | 720.569 | 720.567 | −2.8 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-5H+3Na]2− |
| 44 | 899.133 | 899.128 | −5.6 | 4,5-Δ-GlcAGalNAcIdoAGalNAc - 2H2O (2S) | 2S | [M-2H]2− |
| 45 | 1296.242 | 1296.239 | −2.3 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (2S) | 2S | [M-H]− |
| 46 | 1376.198 | 1376.196 | −1.5 | 4,5-Δ-GlcAGalNAc[IdoAGalNAc]2 (3S) | 3S | [M-H]− |