Table 5.
Structural elucidation of novel MAAs. Fragment ions detected in MS2, MS3 and MS4 fragmentation were reported for the seven masses annotated from A–G.
| Compound | [M+H]+ (m/z) | Formula [M+H]+ | Fragment Ions (m/z) | ||
|---|---|---|---|---|---|
| MS2 | MS3 | MS4 | |||
| A | 301.1393 | C13 H21 O6 N2 | 286.1158 C12 H18 O6 N2 (−2.11 ppm) 283.1279 C13 H19 O5 N2 (−3.13 ppm) 257.1152 C11 H17 O5 N2 (−2.9 ppm) 243.0974 C10 H15 O5 N2 (−3.4 ppm) 242.1260 C11 H18 O4 N2 (−2.67 ppm) 225.0865 C10 H13 O4 N2 (−4.63 ppm) 211.1078 C10 H15 O3 N2 (−1.08 ppm) 199.1077 C9 H15 O3 N2 (−0.54 ppm) |
265.1186 C13 H17 O4 N2 (−1.52 ppm) 239.1482 C12 H19 O3 N2 (−0.63 ppm) 221.1377 C12 H17 O2 N2 (−0.29 ppm) |
|
| B | 319.1495 | C13 H23 O7 N2 | 304.1265 C12 H20 O7 N2 (1.88 ppm) 301.1392 C13 H21 O6 N2 (−2.46 ppm) 289.1394 C12 H21 O6 N2 (−2.46 ppm) 275.1237 C11 H19 O6 N2 (−2.15 ppm) 245.1132 C10 H17 O5 N2 (−2.60 ppm) |
257.1237 C11 H17 O5 N2 (−2.40 ppm) 230.0897 C9 H14 O5 N2 (−3.94 ppm) 227.1023 C10 H15 O4 N2 (−1.02 ppm) 209.0917 C10 H13 O3 N2 (−0.98 ppm) 199.1076 C9 H15 O3 N2 (−0.95 ppm) 197.0919 C9 H13 O3 N2 (−0.95 ppm) 186.0996 C8 H14 O3 N2 (−0.89 ppm) |
|
| C | 331.1499 | C14 H23 O7 N2 | 316.1264 C13 H20 O7 N2 (−1.96 ppm) 313.1393 C14 H21 O6 N2 (−0.71 ppm) 301.1035 C12 H17 O7 N2 (−0.09 ppm) 295.1289 C14 H19 O5 N2 (−0.74 ppm) 272.1367 C12 H20 O5 N2 (−2.17 ppm) 241.1182 C11 H17 O4 N2 (−0.64 ppm) 228.1468 C11 H20 O3 N2 (−2.64 ppm) 213.1234 C10 H17 O3 N2 (−1.73 ppm) 197.1286 C10 H17 O2 N2 (−0.4 ppm) |
||
| D | 361.1601 | C15 H25 O8 N2 | 346.1361 C14 H22 O8 N2 (−4.35 ppm) 317.1346 C13 H21 O7 N2 (−0.27 ppm) 315.1192 C13 H19 O7 N2 (0.01 ppm) 302.1472 C13 H22 O6 N2 (−1.97 ppm) 271.1288 C12 H19 O5 N2 (−0.54 ppm) 258.1574 C12 H22 O4 N2 (−2.04 ppm) 227.1388 C11 H19 O3 N2 (−3.72 ppm) |
||
| E | 363.1398 | C14 H23 O9 N2 | 348.1166 C13 H20 O9 N2 (−0.8 ppm) 345.1292 C14 H21 O8 N2 (−1.68 ppm) 330.1161 C13 H18 O8 N2 (−0.62 ppm) 319.1134 C12 H19 O8 N2 (−2.04 ppm) 304.1263 C12 H20 O7 N2 (−2.6 ppm) 286.1160 C12 H18 O6 N2 (−1.8 ppm) 283.0923 C12 H15 O6 N2 (−2.9 ppm) 239.1022 C11 H15 O4 N2 (−4.27 ppm) |
309.1081 C14 H17 O6 N2 (−1.39 ppm) 301.1029 C12 H17 O7 N2 (−0.76 ppm) |
|
| F | 367.1169 | C13 H23 O8 N2 S | 352.0928 C12 H20 O8 N2 S (-2.38 ppm) 349.1851 C13 H21 O7 N2 S 323.1699 C12 H23 O6 N2 S 321.0742 C11 H17 O7 N2 S 308.0671 C10 H16 O7 N2 S (−2.5 ppm) |
334.0822 C12 H18 O7 N2 S 331.1648 C13 H19 O6 N2 S 305.1586 C11 H17 O6 N2 S 303.1796 C11 H15 O6 N2 S 287.1890 C12 H19 O4 N2 S |
290.093 C11 H18 O5 N2 S (-2.7 ppm) 277.0484 C9 H13 O6 N2 S 228.1101 C11 H20 O3 N2 |
| G | 411.1063 | C14 H23 O10 N2 S | 396.083 C13 H20 O10 N2 S (-1.48 ppm) 393.096 C14 H21 O9 N2 S (−1.64 ppm) 378.072 C13 H18 O9 N2 S 360.0623 C13 H16 O8 N2 S 352.0931 C12 H20 O8 N2 S 334.082 C12 H18 O7 N2 S 308.067 C10 H16 O7 N2 S 228.1104 C10 H16 O4 N2 210.0996 C10 H14 O3 N2 |
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