Table 2.
Name | Molecular Formula | Theoric Mass | tR (min) |
m/z Experimental |
pos/neg | Error (ppm) |
---|---|---|---|---|---|---|
CA | C6H8O7 | 192.0265 | 2.72 | 193.0343 | [M + H]+ | −0.047 |
1HA | C7H8O2 | 124.0519 | 1.12 | 107.0489 | [M − H2O + H]+ | −2.535 |
2HA | C14H14O3 | 230.0937 | 8.44 | 213.0913 | [M − H2O + H]+ | 1.473 |
3HA | C21H20O4 | 336.1356 | 8.86 | 319.1326 | [M − H2O + H]+ | -0.894 |
4HA | C28H26O5 | 442.1775 | 9.16 | 425.1745 | [M − H2O + H]+ | −0.554 |
5HA | C35H32O6 | 548.2193 | 9.40 | 531.2161 | [M − H2O + H]+ | −1.018 |
6HA | C42H38O7 | 654.2612 | 9.52 | 637.2576 | [M − H2O + H]+ | −1.311 |
7HA | C49H44O8 | 760.3031 | 9.58 | 743.3001 | [M − H2O + H]+ | −0.377 |
Glc | C6H12O6 | 180.0628 | 1.02 | 163.0597 | [M − H2O + H]+ | −2.207 |
CA | C6H8O7 | 192.0265 | 2.75 | 191.0196 | [M − H]− | 5.293 |
Glc | C6H12O6 | 180.0628 | 1.02 | 179.0561 | [M − H]− | 0.160 |
1HA | C7H8O2 | 124.0519 | 1.12 | 105.0349 | [M − H2O + H]− | 2.493 |
2HA | C14H14O3 | 230.0937 | 8.44 | 211.0766 | [M − H2O − H]− | 0.839 |
3HA | C21H20O4 | 336.1356 | 8.92 | 317.1182 | [M − H2O − H]− | −0.403 |
4HA | C28H26O5 | 442.1775 | 9.16 | 423.1605 | [M − H2O − H]− | 0.656 |
4HA | C28H26O5 | 442.1775 | 9.16 | 411.1606 | [M − CH2O − H]− | 1.113 |
5HA | C35H32O6 | 548.2193 | 9.13 | 529.2029 | [M − H2O − H]− | 1.681 |
6HA | C42H38O7 | 654.2612 | 9.38 | 635.2458 | [M − H2O − H]− | 2.956 |
7HA | C49H44O8 | 760.3031 | 9.49 | 741.2882 | [M − H2O − H]−- | 3.201 |
8HA | C56H50O9 | 866.3449 | 9.73 | 847.3228 | [M − H2O − H]− | 0.140 |
9HA | C63H56O10 | 972.2868 | 9.76 | 953.3691 | [M − H2O − H]− | −0.447 |
10HA | C70H62O11 | 1078.4287 | 9.85 | 1047.4118 | [M − CH2O − H]− | 0.476 |
10HA | C70H62O11 | 1078.4287 | 9.85 | 1059.4114 | [M − H2O − H]− | 0.008 |