Table 4.
Examples of false-negative annotations of molecular species that were missed by the automatic algorithm but rationalized as novel ion species [M + TMS]+.
| Observed m/z | Theoretical | Mass Error [mDa] |
Ion Species | |
|---|---|---|---|---|
| 3,4-dihydroxy-phenylacetic acid | 384.1612 | 384.1608 | −0.4 | [M]+ 3TMS |
| 369.1377 | 369.1374 | −0.3 | [M − CH3]+ 3TMS | |
| 413.2004 | 413.2000 | −0.4 | [M + C2H5]+ 3TMS | |
| 425.1996 | 425.2000 | 0.4 | [M + C3H5]+ 3TMS | |
| 457.2088 | 457.2082 | −0.6 | [M + TMS]+ 3TMS | |
| phosphoric acid | 315.1031 | 315.1033 | 0.2 | [M + H]+ 3TMS |
| 299.0719 | 299.0720 | 0.1 | [M − CH3]+ 3TMS | |
| 343.1345 | 343.1346 | 0.1 | [M + C2H5]+ 3TMS | |
| 355.1342 | 355.1346 | 0.4 | [M + C3H5]+ 3TMS | |
| 387.1428 | 387.1428 | 0.0 | [M + TMS]+ 3TMS | |
| 2,5-dihydroxy-phenylacetic acid | 384.1608 | 384.1608 | 0.0 | [M]+ 3TMS |
| 369.1374 | 369.1374 | 0.0 | [M − CH3]+ 3TMS | |
| 413.1995 | 413.2000 | 0.5 | [M + C2H5]+ 3TMS | |
| 425.1985 | 425.2000 | 1.5 | [M + C3H5]+ 3TMS | |
| 457.2082 | 457.2082 | 0.0 | [M + TMS]+ 3TMS |