The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: 59 spectra, 30 molecules, 6 classes: 43.3% Depsidones, 30.0% Paraconic acids, 10.0% Quinones, 6.7% Dibenzofuranes, 6.7% Acids, 3.3% Cleavage Products of Depsides and Depsidones
Short Annotation: Loss of two CO2 molecules
The following table shows the fragment and loss features that are explained by this Mass2Motifs and their corresponding probabilities. After thresholding to save the model, the total probability left in this motif is 0.9728420800060467. The column MAGMa Substructure Annotation shows substructures and the counts of MAGMa annotations for documents linked above threshold to this motif in this experiment. Hovering over each MAGMa substructure shows a plot of the substructure.
Feature | Probability | MAGMA Substructure Annotation |
---|---|---|
loss_87.9750 | 0.748 |
|
loss_86.9650 | 0.075 |
|
fragment_278.2650 | 0.021 |
|
fragment_253.0950 | 0.014 |
|
loss_45.9550 | 0.014 |
|
fragment_197.0650 | 0.011 |
|
loss_115.9750 | 0.010 |
|
fragment_183.0450 | 0.009 |
|
fragment_322.2550 | 0.009 |
|
fragment_255.0550 | 0.008 |
|
loss_73.0150 | 0.008 |
|
fragment_226.0350 | 0.008 |
|
fragment_638.1450 | 0.007 |
|
loss_101.9850 | 0.007 |
|
loss_116.0050 | 0.007 |
|
loss_99.9950 | 0.007 |
|
fragment_91.9750 | 0.004 |
|
fragment_731.4750 | 0.002 |
|
fragment_753.4650 | 0.001 |
|
Term name | Count in motif | Percentage in motif | Percentage in experiment | Absolute difference |
---|---|---|---|---|
Hydrocarbon derivative | 59 | 100 | 100 | 0 |
Organooxygen compound | 57 | 96.6 | 91.8 | 4.8 |
Organic nitrogen compound | 21 | 35.6 | 31.7 | 3.9 |
Organonitrogen compound | 16 | 27.1 | 30.9 | 3.8 |
Benzenoid | 16 | 27.1 | 27.2 | 0.1 |
Organopnictogen compound | 15 | 25.4 | 24.8 | 0.7 |
Carbonyl group | 10 | 16.9 | 20.5 | 3.5 |
Organoheterocyclic compound | 10 | 16.9 | 14.6 | 2.4 |
Aromatic heteropolycyclic compound | 9 | 15.3 | 15.4 | 0.2 |
Alcohol | 6 | 10.2 | 12.0 | 1.8 |
Oxacycle | 5 | 8.5 | 13.8 | 5.4 |
Azacycle | 4 | 6.8 | 14.0 | 7.2 |
Secondary alcohol | 4 | 6.8 | 6.1 | 0.7 |
Heteroaromatic compound | 2 | 3.4 | 5.3 | 1.9 |
1-hydroxy-2-unsubstituted benzenoid | 2 | 3.4 | 2.5 | 0.9 |
Amine | 1 | 1.7 | 1.8 | 0.1 |
Carboxylic acid ester | 1 | 1.7 | 3.3 | 1.6 |
Two bar plots will appear below this message. The first shows the proportion of the total intensity of these features explained by this Mass2Motif. Red bars show the total intensity (across the whole dataset), blue bars show the proportion explained by the selected Mass2Motif. The second shows the number of times each feature in this Mass2Motif appears in the documents associated with this Mass2Motif.
The following table lists all fragmentation spectra that are explained by this Mass2Motif at the threshold specified in the experiment option.
Fragmentation spectra | Precursor Mass | Parent mass | Annotation | Probability | Overlap Score |
---|---|---|---|---|---|
LDB_812_Erythroglaucin | 299.0500 | 300.0573 | None | 0.866 | 0.101 |
LDB_472_Muronic acid | 365.2328 | 366.2401 | None | 0.745 | 0.858 |
LDB_103_Isomuronic acid | 365.2328 | 366.2401 | None | 0.393 | 0.750 |
LDB_69_Dihydromuronic acid | 367.2484 | 368.2557 | None | 0.387 | 0.751 |
LDB_439_Norrangiformic acid | 353.2328 | 354.2401 | None | 0.370 | 0.821 |
LDB_264_Norrangiformic acid | 353.2328 | 354.2401 | None | 0.359 | 0.744 |
LDB_747_Pertusaric acid | 365.2243 | 366.2315 | None | 0.348 | 0.738 |
LDB_355_Pertusaric acid | 365.2328 | 366.2401 | None | 0.327 | 0.825 |
LDB_618_Muronic acid | 365.2240 | 366.2312 | None | 0.324 | 0.833 |
LDB_247_Nornotatic acid | 329.0661 | 330.0734 | None | 0.320 | 0.761 |
LDB_503_Dihydromuronic acid | 367.2484 | 368.2557 | None | 0.315 | 0.838 |
LDB_486_Hypoprotocetraric acid | 343.0818 | 344.0891 | None | 0.311 | 0.747 |
LDB_168_allo-Pertusaric acid | 365.2328 | 366.2401 | None | 0.304 | 0.748 |
LDB_266_Pertusaric acid | 365.2328 | 366.2401 | None | 0.254 | 0.748 |
LDB_405_Dihydropertusaric | 367.2484 | 368.2557 | None | 0.254 | 0.748 |
LDB_100_Hypoprotocetraric acid | 343.0818 | 344.0891 | None | 0.245 | 0.750 |
LDB_734_Isomuronic acid | 365.2306 | 366.2379 | None | 0.236 | 0.738 |
LDB_390_Virensic acid | 357.0610 | 358.0683 | None | 0.235 | 0.825 |
LDB_339_Isorangiformic acid | 367.2484 | 368.2557 | None | 0.234 | 0.748 |
LDB_720_allo-Pertusaric acid | 365.2257 | 366.2329 | None | 0.221 | 0.737 |
LDB_316_Emodic acid | 299.0192 | 300.0265 | None | 0.213 | 0.763 |
LDB_673_Hypoprotocetraric acid | 343.0795 | 344.0867 | None | 0.207 | 0.743 |
LDB_347_Dihydropertusaric | 367.2484 | 368.2557 | None | 0.193 | 0.748 |
LDB_755_Porphyrilic acid | 313.0299 | 314.0372 | None | 0.192 | 0.742 |
LDB_682_Dihydropertusaric | 367.2396 | 368.2469 | None | 0.179 | 0.823 |
LDB_463_Nornotatic acid | 329.0661 | 330.0734 | None | 0.176 | 0.819 |
LDB_160_Virensic acid | 357.0610 | 358.0683 | None | 0.162 | 0.749 |
LDB_718_Virensic acid | 357.0578 | 358.0651 | None | 0.160 | 0.741 |
LDB_176_Muronic acid | 365.2328 | 366.2401 | None | 0.156 | 0.740 |
LDB_310_Variolaric acid | 313.0348 | 314.0421 | None | 0.154 | 0.752 |
LDB_790_Dihydromuronic acid | 367.2463 | 368.2536 | None | 0.154 | 0.737 |
LDB_612_Variolaric acid | 313.0324 | 314.0397 | None | 0.148 | 0.742 |
LDB_309_Porphyrilic acid | 313.0348 | 314.0421 | None | 0.147 | 0.749 |
LDB_489_Variolaric acid | 313.0348 | 314.0421 | None | 0.146 | 0.759 |
LDB_801_Emodic acid | 299.0118 | 300.0191 | None | 0.145 | 0.744 |
LDB_351_allo-Protolichesterinic acid | 669.4342 | 670.4415 | None | 0.127 | 0.750 |
LDB_373_Endocrocin | 313.0348 | 314.0421 | None | 0.113 | 0.747 |
LDB_589_allo-Pertusaric acid | 365.2328 | 366.2401 | None | 0.110 | 0.749 |
LDB_816_Physodic acid | 469.1810 | 470.1882 | None | 0.107 | 0.729 |
LDB_409_Porphyrilic acid | 313.0348 | 314.0421 | None | 0.100 | 0.749 |
LDB_112_Endocrocin | 313.0348 | 314.0421 | None | 0.096 | 0.748 |
LDB_684_Endocrocin | 313.0333 | 314.0406 | None | 0.095 | 0.749 |
LDB_344_Physodic acid | 469.1862 | 470.1935 | None | 0.092 | 0.749 |
LDB_559_Stictic acid | 385.0560 | 386.0633 | None | 0.083 | 0.749 |
LDB_125_Lobaric acid | 455.1706 | 456.1779 | None | 0.080 | 0.749 |
LDB_191_Notatic acid | 343.0818 | 344.0891 | None | 0.078 | 0.749 |
LDB_432_Orsellinic acid | 167.0344 | 168.0417 | None | 0.077 | 0.748 |
LDB_762_Colensoic acid | 441.1869 | 442.1942 | None | 0.074 | 0.638 |
LDB_107_3-Methoxycolensoic acid | 471.2019 | 472.2092 | None | 0.072 | 0.748 |
LDB_452_Chlorovirensic acid | 391.0221 | 392.0294 | None | 0.070 | 0.744 |
LDB_727_Nornotatic acid | 329.0643 | 330.0716 | None | 0.066 | 0.748 |
LDB_538_3-Methoxycolensoic acid | 471.2019 | 472.2092 | None | 0.064 | 0.748 |
LDB_174_Isomurolic acid | 367.2484 | 368.2557 | None | 0.061 | 0.748 |
LDB_445_Protolichesterinic acid | 323.2222 | 324.2295 | None | 0.057 | 0.748 |
LDB_527_Physodic acid | 469.1862 | 470.1935 | None | 0.056 | 0.748 |
LDB_691_Lividic acid | 499.1910 | 500.1983 | None | 0.054 | 0.748 |
LDB_216_Pannaric acid | 315.0505 | 316.0578 | None | 0.053 | 0.335 |
LDB_229_3-Hydroxycolensoic acid | 457.1862 | 458.1935 | None | 0.052 | 0.748 |
LDB_436_3-Hydroxycolensoic acid | 457.1862 | 458.1935 | None | 0.052 | 0.748 |
The fragmentation spectra of molecules explained by this Mass2Motif are plotted below. Features (fragments and losses) explained by this Mass2Motif will be coloured red, while parent ion is coloured in blue. Click Next and Previous to cycle through the fragmentation spectra.