Table 1. Enriched compounds in fractions 7 and 8.
| RT (min) | [M]+ | Obs. m/z | Calc. m/z | Error (ppm) | [M]- | Obs. m/z | Calc. m/z | Error (ppm) | Formula | ID |
|---|---|---|---|---|---|---|---|---|---|---|
| 15.05 | ND | - | - | - | M-H | 229.1808 | 229.1809 | 0.46 | C13H26O3 | Unknown. Likely hydroxylated fatty acid |
| 15.1 | M+H | 454.2917 | 454.2928 | 2.37 | M-H | 452.2782 | 452.2783 | 0.24 | C21H44NO7P | LPE(0/16:0)* |
| 15.12 | ND | - | - | - | M-H | 243.1964 | 243.1966 | 0.54 | C14H28O3 | Unknown. Likely hydroxylated fatty acid |
| 15.16 | M+H | 335.3047 | 335.3057 | 3.09 | ND | - | - | - | C21H38N2O | Unknown |
| 15.25 | ND | - | - | - | M-H | 241.1809 | 241.1809 | 0.06 | C14H26O3 | Unknown. Likely hydroxylated fatty acid |
| 15.32 | ND | - | - | - | M-H | 243.1964 | 243.1966 | 0.51 | C14H28O3 | Unknown. Likely hydroxylated fatty acid |
| 15.38 | M+H | 454.2918 | 454.2928 | 2.27 | M-H | 452.2781 | 452.2783 | 0.30 | C21H44NO7P | LPE(16:0/0) |
| 15.39 | M+H | 496.3388 | 496.3398 | 1.85 | M+formate | 540.3296 | 540.3307 | 2.03 | C24H51NO7P | LPC(0/16:0) |
| 15.56 | M+H | 546.3548 | 546.3554 | 1.15 | M+formate | 590.3465 | 590.3463 | –0.21 | C28H53NO7P | LPC(20:3/0)* |
| 15.68 | M+H | 496.3389 | 496.3398 | 1.80 | M+formate | 540.3297 | 540.3307 | 1.89 | C24H51NO7P | LPC(16:0/0) |
| 15.76 | M+H | 522.3548 | 522.3554 | 1.25 | M+formate | 566.3469 | 566.3463 | –0.96 | C26H53NO7P | LPC(0/18:1)* |
| 16.01 | M+H | 522.3546 | 522.3554 | 1.65 | M+formate | 566.3468 | 566.3463 | –0.86 | C26H53NO7P | LPC(18:1/0) |
| 21.86 | M+H (?) | 536.1646 | - | - | ND | - | - | - | ? | Unknown† |
ND; not detected.
Predicted metabolite based on molecular formula and MS/MS fragmentation.
Likely polysiloxane or similar contaminant. Detected most strongly in fraction 8, but additionally in fractions 4 and 5.