Table 2. Fifteen Most Intense Ions (by Peak Area) Detected in the S. scabiei Culture Extracts.
| m/z[M + H]+ | m/z [M – H]− | retention time (min) | formulaa | compound name | annotated using |
|---|---|---|---|---|---|
| 212.2006 | 210.1860 | 9.7489 | C13H25NO | (2S,4aS,5S,6R,8aR)-5-methyl-2-propyl-decahydroquinolin-6-ol (211A decahydroquinoline) | NAP |
| 322.2004 | 320.1865 | 15.6427 | C18H27NO4 | CFA-Ile | CFM-ID |
| 224.0365 | 222.0219 | 11.72 | C10H9NO3S | 2-(1,3-benzoxazol-2-ylthio)propanoic acid | NAP |
| 197.1153 | 195.1007 | 9.9636 | C10H16N2O2 | cyclo(l-Val-l-Pro) | GNPS libraries |
| 228.1957 | 226.1811 | 8.8787 | C13H25NO2 | 1-[(2S,6R)-6-[(2S)-2-hydroxypentyl]piperidin-2-yl]propan-2-one (andrachcinidine) | NAP |
| 228.196 | 226.1814 | 10.079 | C13H25NO2 | 1-[(2S,6R)-6-[(2S)-2-hydroxypentyl]piperidin-2-yl]propan-2-one (andrachcinidine) | NAP |
| 325.0676 | 323.0530 | 10.9854 | C14H16N2O3S2 | pyochelin | GNPS libraries |
| 308.1888 | 306.1706 | 10.3184 | C18H29NO3 | methyl-substituted CFA-Ile | CFM-ID |
| 184.1675 | 182.1529 | 9.2423 | C11H21NO | (4R,4aR,7R,7aR)-2,4,7-trimethyl-hexahydro-1H-cyclopenta[c]pyridin-7a-ol (mairine B) | NAP |
| 210.0596 | 208.0450 | 9.8113 | C10H11NO2S | 2-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]phenol (aerugine) | NAP |
| 421.1512 | 419.1366 | 9.6884 | C22H20N4O5 | thaxtomin A derivative | MetWork |
| 213.2039 | 211.1893 | 9.8261 | b | b | |
| 699.4439 | 697.4293 | 13.6265 | C40H60NO9 | steroids and steroid derivatives | NAP |
| 888.5071 | c | 12.6819 | C46H75NO14 | concanamycin A | GNPS libraries |
| 439.1598 | 437.1452 | 9.4529 | C22H22N4O6 | thaxtomin A | GNPS libraries |
a
Predicted using SIRIUS.
b
No annotation/structure prediction.
c
Not detected.