Using MassHunt software.
1. Identify the peaks in MC38-14 and ME38-15, using peak size 5000 as cutoff, save the peaks in H:\Data\Data2010\PheromoneMSID\MMU\MC-14_ME38-15ionlist.csv.
2. Use the mass in this file to exclude the peaks found in ME38-14 and ME38-15, with a peak cutoff of 1000.
Save the identified peaks in
H:\Data\Data2010\PheromoneMSID\MMU\ME38&39-14excl.csv.
3. Use the list in this second file, to screen for peaks in ME38-12, ME38-13, ME39-12 and ME39-13. Only peaks matches the masses are selected. Also use peak cutoff at 800. Save file in:
H:\Data\Data2010\PheromoneMSID\MMU\ME38&39-12&13excl_800.csv
4. Use the new list to see if any peak is present in ME39-15.
The candidates with a plus sign in the "candidate" worksheet are potential candidates, while the ones with a "x" are present in comparable level in ME39-15 and are excluded.
Several observations:
1. 316 peaks are found in this list, but they are excludes as real candidate.
2. 431 also found. but too many potential formulas.
3. Large MW candidates are likely column materials.
4. Small MW candidates are too common.
Best candidates:
| 371.2667 | 54627 | C20 H37 N O5 |
| 371.2669 | 17983 | C20 H37 N O5 |
| 371.2671 | 72949 | C21 H41 N S2 |
| 371.2672 | 78853 | C20 H37 N O5 |
| 371.2672 | 67729 | C21 H41 N S2 |
| 371.2673 | 23201 | C15 H34 N9 P |
After discussion with Shane (10/25/10), we decided that 371.2667/2669, Likely formula: C20H37NO5:
Two candidates are glutamic acid linked to a long chain or an aspartic acid with a long chain.
| 431.2302 | 14209 | C18 H34 N5 O5 P |
| 431.2306 | 39474 | C24 H33 N O6 |
| Other candidates: C20H29N7O4 (431.2307) =ArgTrpAla |
