Table 1.
Collision cross-sections of phosphatidylcholine cations in N2 drift gas estimated and evaluated using empiric calibration method and equations from Shavartsburg and Smith29, respectively. Theoretically determined collision cross-sections in N2 and He are also listed.
| ΩD (Å2) |
||||||
|---|---|---|---|---|---|---|
| PC | mass | Estimated (linear fit) | Estimated (power fit) | Evaluated | a Theoretical (in N2) | a Theoretical (in He) |
| 5:0-5:0 | 426 | 143.4 | 136.1 | 244.8 | 255.3 | 162.5 |
| 8:0-8:0 | 510 | 171.0 | 159.5 | 289.2 | 301.3 | 197.3 |
| 11:0-11:0 | 594 | 193.1 | 183.0 | 327.3 | 335.0 | 223.8 |
| 14:0-16:0 | 706 | 214.9 | 210.7 | 367.0 | 361.1 | 248.2 |
| 16:0-16:0 | 734 | 221.9 | 220.4 | 379.9 | 400.7 | 277.1 |
| 18:0-14:0 | 734 | 221.1 | 219.3 | 378.4 | 363.7 | 254.4 |
| 16:0-18:2 | 758 | 220.1 | 218.0 | 376.7 | 388.2 | 265.8 |
| 18:0-16:0 | 762 | 225.5 | 225.7 | 386.7 | 364.1 | 254.2 |
| 16:0-20:4 | 782 | 220.7 | 218.9 | 377.8 | 357.0 | 250.6 |
| 18:0-18:2 | 786 | 224.5 | 224.4 | 385.0 | 387.1 | 270.3 |
| 18:0-18:1 | 788 | 225.3 | 225.5 | 386.4 | 396.2 | 274.4 |
| 18:0-18:0 | 790 | 230.5 | 233.2 | 396.2 | 395.3 | 275.3 |
| 16:0-22:6 | 806 | 223.6 | 223.2 | 383.3 | 366.8 | 258.0 |
| 24:0-24:0 | 958 | 258.7 | 280.4 | 451.2 | 423.4 | 305.1 |
a
averaged over 200 conformations at 300K.