Mass2Motif: motif_22

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Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: None

Short Annotation: None

Mass2Motif Details

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 0.9377700885587293. 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_56.0500 0.194
fragment_98.0500 0.149
fragment_170.0500 0.105
fragment_70.0500 0.052
loss_112.9500 0.032
loss_197.9500 0.023
loss_111.9500 0.017
fragment_119.9500 0.016
fragment_167.0500 0.015
fragment_86.1500 0.012
fragment_187.0500 0.011
loss_80.9500 0.010
fragment_473.1500 0.009
loss_160.9500 0.009
fragment_819.2500 0.008
loss_182.7500 0.008
fragment_182.1500 0.008
loss_132.9500 0.008
loss_158.2500 0.008
loss_154.1500 0.007
fragment_235.2500 0.007
loss_157.8500 0.006
fragment_874.6500 0.006
loss_25.6500 0.006
fragment_209.9500 0.006
loss_174.7500 0.006
fragment_69.8500 0.005
fragment_457.2500 0.005
fragment_173.9500 0.004
fragment_339.1500 0.004
loss_183.2500 0.004
loss_184.8500 0.004
fragment_418.2500 0.004
loss_172.1500 0.004
fragment_126.1500 0.004
loss_144.8500 0.003
fragment_320.0500 0.003
fragment_986.3500 0.003
fragment_854.3500 0.003
loss_94.7500 0.003
fragment_294.1500 0.003
loss_109.1500 0.003
fragment_357.1500 0.003
fragment_61.0500 0.003
fragment_74.0500 0.003
fragment_919.6500 0.003
fragment_936.8500 0.003
fragment_234.1500 0.003
fragment_924.0500 0.003
fragment_936.3500 0.003
fragment_975.4500 0.003
fragment_237.6500 0.003
loss_132.7500 0.002
fragment_858.3500 0.002
fragment_148.0500 0.002
loss_80.6500 0.002
loss_41.9500 0.002
fragment_130.9500 0.002
fragment_316.1500 0.002
loss_140.8500 0.002
fragment_295.2500 0.002
fragment_845.8500 0.002
loss_54.4500 0.002
loss_34.8500 0.002
fragment_232.6500 0.002
fragment_358.1500 0.002
loss_113.8500 0.002
fragment_321.1500 0.002
fragment_347.6500 0.002
loss_96.2500 0.002
loss_159.9500 0.002
fragment_582.3500 0.002
loss_78.4500 0.002
fragment_365.4500 0.002
fragment_395.1500 0.002
fragment_741.4500 0.002
loss_108.8500 0.002
fragment_458.2500 0.002
loss_158.8500 0.002
fragment_303.4500 0.002
loss_126.5500 0.002
fragment_819.6500 0.002
fragment_717.3500 0.002
loss_24.0500 0.002
fragment_680.3500 0.002
loss_108.7500 0.002
fragment_297.0500 0.001
loss_182.9500 0.001
loss_165.6500 0.001
loss_194.3500 0.001
fragment_754.1500 0.001
loss_146.1500 0.001
fragment_705.9500 0.001
fragment_84.9500 0.001
fragment_688.9500 0.001
fragment_270.5500 0.001
loss_195.3500 0.001
fragment_704.9500 0.001
loss_115.2500 0.001
fragment_785.0500 0.001
fragment_694.6500 0.001
loss_99.9500 0.001
fragment_457.7500 0.001
loss_163.1500 0.001
fragment_254.1500 0.001
fragment_652.1500 0.001
loss_52.1500 0.001
fragment_330.0500 0.001
loss_65.8500 0.001
fragment_378.0500 0.001
fragment_187.1500 0.001
fragment_97.0500 0.001
fragment_305.5500 0.001
fragment_128.0500 0.001
fragment_132.0500 0.001
fragment_568.7500 0.001
fragment_284.1500 0.001
fragment_412.1500 0.001
loss_135.5500 0.001
loss_17.8500 0.001
fragment_373.7500 0.001
fragment_200.1500 0.001
fragment_656.4500 0.001
fragment_184.0500 0.001
fragment_334.6500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 42 100 100 0
Organooxygen compound 39 92.9 95.3 2.5
Organonitrogen compound 33 78.6 54.1 24.5
Organopnictogen compound 32 76.2 45.2 30.9
Organic nitrogen compound 31 73.8 55.6 18.2
Carbonyl group 28 66.7 44.0 22.6
Azacycle 15 35.7 22.6 13.1
Carboxamide group 9 21.4 5.5 15.9
Amine 6 14.3 4.4 9.9
Organoheterocyclic compound 3 7.1 13.3 6.2
Alcohol 2 4.8 14.7 9.9
Secondary alcohol 2 4.8 7.7 2.9
Aliphatic acyclic compound 2 4.8 2.9 1.8
Carboxylic acid ester 1 2.4 1.8 0.6
Oxacycle 1 2.4 7.9 5.5

Counts of Mass2Motif Features

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.

Fragmentation Spectra Explained by 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
document_5743 900.2990 900.2990 None 0.613 0.141
document_1791 478.4360 478.4360 None 0.392 0.473
document_836 429.9970 429.9970 None 0.388 0.207
document_3923 671.1420 671.1420 None 0.360 0.233
document_2500 530.3020 530.3020 None 0.333 0.273
document_1288 443.8980 443.8980 None 0.327 0.096
document_1681 471.1940 471.1940 None 0.313 0.307
document_2479 530.1900 530.1900 None 0.308 0.124
document_4502 704.3570 704.3570 None 0.270 0.086
document_133 404.0270 404.0270 None 0.268 0.396
document_3089 588.3080 588.3080 None 0.262 0.310
document_2393 520.2400 520.2400 None 0.235 0.073
document_3142 592.7360 592.7360 None 0.217 0.077
document_1036 432.3450 432.3450 None 0.194 0.343
document_323 413.2370 413.2370 None 0.193 0.158
document_313 413.2220 413.2220 None 0.180 0.028
document_2328 512.4430 512.4430 None 0.157 0.343
document_748 428.2380 428.2380 None 0.154 0.204
document_130 403.2550 403.2550 None 0.135 0.259
document_392 415.2690 415.2690 None 0.134 0.201
document_3042 583.7730 583.7730 None 0.124 0.396
document_244 412.5410 412.5410 None 0.123 0.194
document_232 411.1490 411.1490 None 0.112 0.040
document_2204 504.2670 504.2670 None 0.105 0.194
document_849 429.3180 429.3180 None 0.091 0.157
document_3155 595.3390 595.3390 None 0.085 0.106
document_3411 619.2830 619.2830 None 0.079 0.159
document_847 429.3180 429.3180 None 0.078 0.351
document_325 413.2340 413.2340 None 0.071 0.105
document_691 426.0030 426.0030 None 0.070 0.246
document_3051 584.3650 584.3650 None 0.066 0.395
document_1346 448.1750 448.1750 None 0.065 0.343
document_1434 456.2280 456.2280 None 0.064 0.201
document_277 413.2100 413.2100 None 0.062 0.158
document_2391 519.7560 519.7560 None 0.059 0.201
document_799 429.1920 429.1920 None 0.058 0.219
document_2756 556.2960 556.2960 None 0.056 0.246
document_5836 970.3260 970.3260 None 0.055 0.148
document_4713 716.4150 716.4150 None 0.053 0.150
document_3673 639.4070 639.4070 None 0.052 0.159
document_3002 577.7780 577.7780 None 0.052 0.258
document_1278 443.2760 443.2760 None 0.051 0.204

Fragmentation Spectra Plot

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.