The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes
Short Annotation: 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes
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 0.9896434184630417. 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 |
---|---|---|
fragment_95.0850 | 0.248 |
|
fragment_81.0750 | 0.215 |
|
fragment_67.0550 | 0.148 |
|
fragment_109.1050 | 0.104 |
|
fragment_69.0750 | 0.059 |
|
fragment_83.0850 | 0.049 |
|
fragment_123.1150 | 0.020 |
|
fragment_121.0650 | 0.016 |
|
fragment_221.2250 | 0.014 |
|
fragment_93.0750 | 0.012 |
|
loss_148.0350 | 0.008 |
|
loss_80.0450 | 0.008 |
|
fragment_304.2350 | 0.008 |
|
fragment_350.2450 | 0.007 |
|
loss_34.0350 | 0.007 |
|
fragment_122.0650 | 0.006 |
|
loss_52.0450 | 0.006 |
|
fragment_332.2250 | 0.006 |
|
fragment_137.1350 | 0.005 |
|
fragment_151.1450 | 0.005 |
|
fragment_165.1650 | 0.004 |
|
fragment_256.2350 | 0.003 |
|
loss_128.0450 | 0.003 |
|
loss_54.0350 | 0.003 |
|
fragment_315.2350 | 0.003 |
|
loss_18.0150 | 0.002 |
|
fragment_217.1250 | 0.002 |
|
fragment_259.2450 | 0.002 |
|
fragment_286.2250 | 0.002 |
|
loss_98.0550 | 0.002 |
|
fragment_333.2450 | 0.002 |
|
loss_110.0250 | 0.002 |
|
loss_152.1450 | 0.002 |
|
fragment_314.2150 | 0.002 |
|
loss_70.0550 | 0.002 |
|
loss_108.0350 | 0.002 |
|
fragment_276.2450 | 0.002 |
|
loss_120.1150 | 0.002 |
|
fragment_249.1450 | 0.002 |
|
Term name | Count in motif | Percentage in motif | Percentage in experiment | Absolute difference |
---|---|---|---|---|
Hydrocarbon derivative | 38 | 100 | 100 | 0 |
Organooxygen compound | 38 | 100 | 95.7 | 4.3 |
Carbonyl group | 22 | 57.9 | 20 | 37.9 |
Alcohol | 16 | 42.1 | 15.8 | 26.3 |
Aliphatic homopolycyclic compound | 4 | 10.5 | 0.8 | 9.7 |
Oxacycle | 3 | 7.9 | 18.7 | 10.8 |
Secondary alcohol | 3 | 7.9 | 7.7 | 0.2 |
Heteroaromatic compound | 2 | 5.3 | 5.4 | 0.1 |
Carboxylic acid ester | 2 | 5.3 | 3.5 | 1.8 |
Oxane | 2 | 5.3 | 2.7 | 2.6 |
Alpha | 2 | 5.3 | 0.5 | 4.7 |
Polyol | 2 | 5.3 | 3.0 | 2.3 |
Azacycle | 1 | 2.6 | 9.1 | 6.5 |
Organic nitrogen compound | 1 | 2.6 | 18.5 | 15.9 |
Organopnictogen compound | 1 | 2.6 | 14.1 | 11.5 |
Organonitrogen compound | 1 | 2.6 | 18.9 | 16.3 |
Organoheterocyclic compound | 1 | 2.6 | 15.0 | 12.4 |
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_342_Murolic acid | 369.2641 | 368.2568 | None | 0.898 | 0.895 |
LDB_225_Muronic acid | 384.2750 | 383.2677 | None | 0.847 | 0.700 |
LDB_440_Dihydromuronic acid | 369.2641 | 368.2568 | None | 0.526 | 0.776 |
LDB_437_Dihydropertusaric | 369.2641 | 368.2568 | None | 0.374 | 0.722 |
LDB_439_Murolic acid | 386.2906 | 385.2833 | None | 0.329 | 0.852 |
LDB_398_Isomuronic acid | 367.2484 | 366.2411 | None | 0.326 | 0.661 |
LDB_231_Dihydromuronic acid | 386.2906 | 385.2833 | None | 0.310 | 0.776 |
LDB_310_Nephrosteranic acid | 299.2222 | 298.2149 | None | 0.276 | 0.687 |
LDB_457_Neodihydroprotolichesterinic acid | 327.2535 | 326.2462 | None | 0.275 | 0.596 |
LDB_171_Dihydropertusaric | 386.2906 | 385.2833 | None | 0.273 | 0.628 |
LDB_412_allo-Protolichesterinic acid | 325.2379 | 324.2306 | None | 0.273 | 0.631 |
LDB_428_Nephromopsic acid | 327.2535 | 326.2462 | None | 0.234 | 0.603 |
LDB_208_Nephrosteranic acid | 340.2488 | 339.2415 | None | 0.234 | 0.694 |
LDB_446_Murolic acid | 401.2903 | 400.2830 | None | 0.229 | 0.679 |
LDB_123_Muronic acid | 367.2484 | 366.2411 | None | 0.216 | 0.529 |
LDB_150_Isomurolic acid | 386.2906 | 385.2833 | None | 0.215 | 0.699 |
LDB_345_Pertusaric acid | 367.2484 | 366.2411 | None | 0.214 | 0.518 |
LDB_228_Nephromopsic acid | 359.2797 | 358.2724 | None | 0.211 | 0.551 |
LDB_318_Acaranoic acid | 299.2222 | 298.2149 | None | 0.207 | 0.548 |
LDB_160_Roccellaric acid | 327.2535 | 326.2462 | None | 0.187 | 0.446 |
LDB_202_allo-Protolichesterinic acid | 366.2644 | 365.2571 | None | 0.185 | 0.618 |
LDB_105_Nephromopsic acid | 368.2801 | 367.2728 | None | 0.176 | 0.533 |
LDB_269_Neodihydroprotolichesterinic acid | 368.2801 | 367.2728 | None | 0.176 | 0.534 |
LDB_264_Isomuronic acid | 384.2750 | 383.2677 | None | 0.161 | 0.710 |
LDB_400_Nephrosteranic acid | 316.2488 | 315.2415 | None | 0.154 | 0.642 |
LDB_109_Isomurolic acid | 369.2641 | 368.2568 | None | 0.147 | 0.520 |
LDB_146_Neodihydroprotolichesterinic acid | 344.2801 | 343.2728 | None | 0.137 | 0.499 |
LDB_245_22-hydroxy-7-hopanone | 443.3889 | 442.3816 | None | 0.137 | 0.564 |
LDB_214_Muronic acid | 399.2747 | 398.2674 | None | 0.136 | 0.577 |
LDB_259_allo-Protolichesterinic acid | 342.2644 | 341.2571 | None | 0.130 | 0.600 |
LDB_414_Roccellaric acid | 368.2801 | 367.2728 | None | 0.130 | 0.399 |
LDB_129_Roccellaric acid | 344.2801 | 343.2728 | None | 0.113 | 0.442 |
LDB_494_Isomurolic acid | 369.2641 | 368.2568 | None | 0.106 | 0.597 |
LDB_444_Isorangiformic acid | 387.2747 | 386.2674 | None | 0.098 | 0.397 |
LDB_361_Muronic acid | 750.5156 | 749.5083 | None | 0.062 | 0.336 |
LDB_364_Rangiformic acid | 404.3012 | 403.2939 | None | 0.061 | 0.327 |
LDB_455_Pertusaric acid | 750.5156 | 749.5083 | None | 0.060 | 0.353 |
LDB_632_Dihydropertusaric | 369.2641 | 368.2568 | None | 0.055 | 0.430 |
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.