Mass2Motif: motif_16

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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 0.9596667469069312. 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_137.0500 0.403
fragment_389.2500 0.120
fragment_371.2500 0.038
fragment_390.2500 0.022
fragment_138.0500 0.016
fragment_373.2500 0.014
fragment_755.0500 0.014
loss_118.4500 0.014
fragment_754.4500 0.013
fragment_754.7500 0.012
loss_118.7500 0.012
fragment_372.2500 0.012
fragment_339.2500 0.011
loss_171.9500 0.010
fragment_134.9500 0.010
fragment_153.0500 0.009
fragment_755.4500 0.008
fragment_391.3500 0.007
fragment_240.1500 0.007
fragment_343.2500 0.006
loss_192.1500 0.006
fragment_244.0500 0.006
fragment_219.0500 0.005
fragment_387.2500 0.005
fragment_391.2500 0.005
fragment_502.3500 0.005
fragment_315.2500 0.005
loss_141.9500 0.004
fragment_507.5500 0.004
fragment_585.3500 0.004
loss_186.2500 0.004
fragment_453.1500 0.004
fragment_306.1500 0.004
fragment_193.0500 0.004
fragment_227.0500 0.004
loss_170.6500 0.003
fragment_534.4500 0.003
fragment_197.1500 0.003
fragment_959.3500 0.003
fragment_289.1500 0.003
loss_190.0500 0.003
fragment_323.2500 0.003
loss_153.9500 0.003
fragment_218.0500 0.003
loss_53.0500 0.003
loss_17.0500 0.003
fragment_130.5500 0.003
fragment_586.3500 0.003
fragment_191.0500 0.003
fragment_405.3500 0.003
fragment_355.6500 0.003
fragment_630.5500 0.003
fragment_894.0500 0.003
fragment_363.2500 0.002
fragment_756.0500 0.002
loss_117.3500 0.002
loss_114.9500 0.002
fragment_97.1500 0.002
loss_88.0500 0.002
loss_156.9500 0.002
fragment_533.4500 0.002
loss_195.9500 0.002
fragment_787.7500 0.002
loss_85.7500 0.002
fragment_551.3500 0.002
fragment_220.0500 0.002
fragment_192.0500 0.002
fragment_889.7500 0.002
fragment_828.5500 0.002
loss_44.9500 0.002
fragment_274.0500 0.002
loss_195.0500 0.002
fragment_252.2500 0.002
fragment_286.5500 0.002
loss_118.5500 0.002
fragment_258.1500 0.002
fragment_165.0500 0.002
fragment_293.2500 0.002
fragment_340.2500 0.002
fragment_325.1500 0.001
loss_86.4500 0.001
fragment_976.1500 0.001
fragment_729.1500 0.001
fragment_141.1500 0.001
fragment_589.1500 0.001
loss_170.9500 0.001
fragment_729.2500 0.001
loss_194.6500 0.001
fragment_821.1500 0.001
loss_52.3500 0.001
fragment_165.9500 0.001
fragment_430.2500 0.001
loss_156.1500 0.001
fragment_94.0500 0.001
fragment_175.0500 0.001
fragment_62.9500 0.001
fragment_310.2500 0.001
loss_195.2500 0.001
fragment_480.1500 0.001
fragment_454.2500 0.001
fragment_542.4500 0.001
loss_96.9500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 45 100 100 0
Organooxygen compound 44 97.8 95.3 2.4
Alcohol 12 26.7 14.7 12.0
Organic nitrogen compound 12 26.7 55.6 29.0
Organonitrogen compound 12 26.7 54.1 27.4
Organoheterocyclic compound 11 24.4 13.3 11.1
Oxacycle 11 24.4 7.9 16.5
Secondary alcohol 8 17.8 7.7 10.1
Carbonyl group 8 17.8 44.0 26.3
Organopnictogen compound 7 15.6 45.2 29.7
Benzenoid 6 13.3 18.3 5.0
Azacycle 4 8.9 22.6 13.7
Aromatic heteropolycyclic compound 4 8.9 9.6 0.8
Glycosyl compound 4 8.9 0.7 8.1
1-hydroxy-2-unsubstituted benzenoid 3 6.7 1.3 5.4
Heteroaromatic compound 2 4.4 5.8 1.3
Oxane 2 4.4 1.9 2.5
O-glycosyl compound 2 4.4 1.2 3.2
Polyol 2 4.4 1.6 2.9
Acetal 2 4.4 1.5 3.0
Phenol 1 2.2 0.5 1.8
Primary alcohol 1 2.2 0.9 1.4

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_3765 649.5200 649.5200 None 0.924 0.437
document_3756 647.5330 647.5330 None 0.787 0.424
document_5709 873.4840 873.4840 None 0.771 0.123
document_3962 675.5650 675.5650 None 0.716 0.429
document_3667 639.4070 639.4070 None 0.698 0.620
document_3668 639.4070 639.4070 None 0.694 0.601
document_3666 639.4070 639.4070 None 0.687 0.638
document_5511 799.4760 799.4760 None 0.650 0.156
document_3664 639.4070 639.4070 None 0.649 0.598
document_153 405.1150 405.1150 None 0.609 0.434
document_3665 639.4070 639.4070 None 0.608 0.616
document_355 413.7470 413.7470 None 0.541 0.419
document_354 415.0580 415.0580 None 0.508 0.449
document_192 408.0990 408.0990 None 0.458 0.426
document_386 415.1240 415.1240 None 0.433 0.424
document_385 415.1240 415.1240 None 0.363 0.429
document_346 414.3930 414.3930 None 0.239 0.434
document_3953 673.5600 673.5600 None 0.211 0.406
document_2373 517.2680 517.2680 None 0.187 0.430
document_3526 633.3220 633.3220 None 0.120 0.142
document_3757 647.6550 647.6550 None 0.112 0.408
document_4150 686.3930 686.3930 None 0.106 0.146
document_1143 437.2350 437.2350 None 0.101 0.403
document_1671 469.2790 469.2790 None 0.089 0.403
document_1692 471.2930 471.2930 None 0.086 0.405
document_1779 477.3210 477.3210 None 0.086 0.131
document_3505 634.2840 634.2840 None 0.080 0.432
document_1947 489.3670 489.3670 None 0.079 0.405
document_3210 598.3560 598.3560 None 0.077 0.135
document_4237 690.4020 690.4020 None 0.068 0.406
document_134 404.1330 404.1330 None 0.066 0.406
document_1979 493.2420 493.2420 None 0.063 0.403
document_3193 595.4500 595.4500 None 0.061 0.404
document_141 404.1330 404.1330 None 0.060 0.406
document_1896 486.4030 486.4030 None 0.058 0.407
document_2393 520.2400 520.2400 None 0.057 0.403
document_1411 455.2300 455.2300 None 0.055 0.423
document_199 408.2330 408.2330 None 0.055 0.026
document_675 423.2110 423.2110 None 0.054 0.405
document_4302 692.4180 692.4180 None 0.054 0.406
document_3859 663.4620 663.4620 None 0.052 0.403
document_4164 688.3860 688.3860 None 0.052 0.403
document_205 408.3070 408.3070 None 0.051 0.403
document_137 404.1330 404.1330 None 0.051 0.403
document_3530 634.3050 634.3050 None 0.051 0.405

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.