TABLE 2.
The most abundant components of cluster A–D in the Black Sea SPM extracts (2013 expedition).
| Component cluster | MS1 ion (m/z) | RT (min) | AEC | Δ mmu | Assignment | Diagnostic element in MS/MS |
| A Oxic zone | 822.7526 | 42.94 | C51H100NO6+ | 1.9 | TAG 14:0, 16:0, 18:1 | 523.4711, 549.4868, 577.5181 |
| 850.7841 | 45.65 | C53H104NO6+ | 1.7 | TAG 16:0, 16:0, 18:1 | 551.5026, 577.5182 | |
| 848.7677 | 42.99 | C53H102NO6+ | 2.5 | TAG 14:0, 18:1, 18:1 | 549.4867, 603.5336 | |
| 794.7231 | 40.00 | C49H96NO6+ | 0.1 | TAG 14:0, 16:0, 16:1 | 521.4554, 523.4708, 549.4866 | |
| 876.7994 | 45.63 | C55H106NO6+ | 2.0 | TAG 16:0, 18:1, 18:1 | 577.5181, 603.5334 | |
| 800.6020 | 18.10 | C48H82NO8+ | 1.5 | DGCC-DAG 38:6 | 104.172, 132.1018 | |
| 922.7846 | 42.05 | C59H104NO6+ | 1.2 | TAG 16:0, 18:1, 22:6 | 577.5177, 623.5023, 649.5173 | |
| 893.5402 | 21.63 | C55H73MgN4O5+ | 2.4 | Chlorophyll-a | 555.2230, 583.2182, 615.2420 | |
| 894.7527 | 39.20 | C57H100NO6+ | 1.8 | TAG 16:0, 16:1, 22:6 | 549.4865, 621.4888, 623.5028 | |
| 732.5770 | 17.09 | C44H78NO7+ | 1.0 | DGTS-DAG 34:4 | 100.1121, 144.1018 | |
| B Upper suboxic zone | 848.7679 | 43.41 | C53H102NO6+ | 2.3 | TAG 16:0, 16:0, 18:2 | 551.5021, 575.5021 |
| 874.7839 | 43.47 | C55H104NO6+ | 1.9 | TAG 16:0, 18:1, 18:2 | 575.5021, 577.51788, 601.5178 | |
| 872.7682 | 41.34 | C55H102NO6+ | 1.9 | TAG 16:0, 18:2, 18:2 | 575.5021, 599.5021 | |
| 820.7369 | 40.65 | C51H98NO6+ | 2.0 | TAG 14:0, 16:0, 18:2 | 523.4711, 547.4712, 575.522 | |
| 820.7369 | 40.17 | C51H98NO6+ | 1.9 | TAG 14:0, 16:1, 18:1 | 521.4556, 549.4868, 575.5023 | |
| 868.7396 | 39.07 | C55H98NO6+ | 0.7 | TAG 14:0, 16:0, 22:6 | 523.4713, 595.4721, 623.5020 | |
| 896.7698 | 41.98 | C57H102NO6+ | 0.4 | TAG 16:0, 16:0, 22:6 | 551.5026, 623.5023 | |
| 806.5675 | 18.49 | C46H81NO8P+ | 1.9 | PC-DAG (38:6) | 184.0731 | |
| 866.7223 | 35.45 | C55H96NO6+ | 0.9 | TAG 16:0, 18:3, 18:4 | 573.4866, 593.4556 | |
| 682.5621 | 17.17 | C40H76O7N+ | 0.5 | DGTS-DAG 30:1 | 100.1112, 144.1016 | |
| C Lower suboxic zone | 688.4911 | 16.97 | C37H71NO8P+ | 0.1 | PE-DAG (16:1,16:1) | Loss of 141.0186 |
| 818.7211 | 37.25 | C51H96NO6+ | 2.2 | TAG 16:1, 16:1, 16:1 | 547.4714 | |
| 1302.3194 | 62.83 | C86H173O6+ | 3.3 | GDGT-0 | 1302.3207 | |
| 1292.2445 | 66.46 | C86H163O6+ | 0.1 | Crenarchaeol | 1292.2433 | |
| 470.2533 | 5.38 | C27H36NO6+ | 0.4 | Unassigned component I | 113.0598, 247.1324 | |
| 528.3747 | 28.79 | C40H48+ | 0.4 | Isorenieratene | 133.1010, 436.3115 | |
| 547.4717 | 17.00 | C35H63O4+ | 0.4 | AEG O-16:2, 16:2 | 237.2202 | |
| 549.4870 | 18.73 | C35H65O4+ | 0.7 | AEG O-16:2, 16:1 | 237.2197 | |
| 702.5065 | 16.99 | C38H73O8NP+ | 0.3 | MMPE-DAG 16:1, 16:1 | Loss of 155.0347 | |
| 738.5281 | 16.48 | C38H77NO10P+ | 0.2 | PG-DAG 16:1, 16:0 | Loss of 189.0395 | |
| D Euxinic zone | 352.3207 | 6.82 | C22H42NO2+ | 0.3 | Fatty acid 22:3 | 317.2832, 335.2938 |
| 690.5069 | 18.70 | C37H73NO8P+ | 0.0 | PE-DAG 16:1, 16:0 | Loss of 141.0206 | |
| 693.5430 | 18.75 | C38H78O8P+ | 0.1 | PG-DEG o-16:0, O-16:1 | Loss of 172.0090 | |
| 676.5273 | 19.88 | C37H75NO7P+ | 0.3 | PE-AEG 32:1 | Loss of 141.0196 | |
| 660.5344 | 19.41 | C37H75NO6P+ | 1.7 | PE-DEG O-16:1, O-16:1 | Loss of 43.0423 | |
| 928.8001 | 23.90 | C55H110NO7S+ | 0.4 | Acetylsulfono-1-deoxyceramide | 310.3463, 868.777 | |
| 900.7672 | 21.73 | C53H106NO7S+ | 1.2 | Acetylsulfono-1-deoxyceramide | 282.3150, 840.7456 | |
| 554.5495 | 23.71 | C35H72NO3+ | 1.2 | DEG O-16:0, O-16:2 | 279.2668, 315.2887 | |
| 650.5476 | 20.44 | C36H77NO6P+ | 0.7 | MMPE-DEG 30:0 | 58.0659 | |
| 662.5489 | 21.51 | C37H77NO6P+ | 0.6 | PE-DEG O-16:0,O-16:1 | Loss of 43.0417 | |
Known LCMS contaminants were excluded (see text for details). AEC, assigned elemental composition. Δ = (measured mass − calculated mass) × 1000. mmu, milli mass unit. For abbreviations of component assignment see text. Numbers in component assignment indicate total alkyl carbons (not including polar head group or glycerol moiety) and number of double bond equivalents (cf. Liebisch et al., 2013).