Table 4.
Suspect analysis data.
| Compound | Structure | Theoretical Mass [M − H]− |
Measured Mass [M − H]− |
Elemental Composition | MS Rank a | RDB b | Content Relative to 10-HDA (%) c |
|---|---|---|---|---|---|---|---|
| 3,10-Dihydroxydecanoic acid |
|
203.1289 | 203.1286 MS/MS 59.0136 |
C10H19O4− C2H3O2− |
1/1 1/1 |
1 1 |
15 ± 0.04 |
| 8-Hydroxyoctanoic acid |
|
159.1027 | 159.1024 MS/MS 113.0969 |
C8H15O3− C7H13O− |
1/1 1/1 |
2 1 |
9 ± 0.02 |
| 3-Hydroxyoctanoic acid |
|
159.1027 | 159.1024 MS/MS 59.0143 |
C8H15O3− C2H3O2− |
1/1 1/1 |
2 1 |
0.2 ± 0.00 |
| 2-Decenedioic acid |
|
199.0976 | 199.0979 MS/MS 155.1073 |
C10H15O4− C9H15O2− |
1/1 1/1 |
3 2 |
5 ± 0.01 |
a MS Rank: The rank order based on the MS data. This uses a combination of mass accuracy and match to the theoretical isotope pattern. (1st of 1 hit); b RDB: The double bond equivalent, which is a formal calculation of the sum of the number of rings and double bonds present in the formula; c By calculation of the area.