Mass2Motif: motif_100

Return to experiment crusemann

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 0.957505634624947. 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_79.0500 0.245
loss_139.8500 0.196
loss_140.8500 0.182
loss_138.8500 0.053
fragment_545.4500 0.034
fragment_611.4500 0.025
fragment_524.4500 0.018
loss_141.8500 0.016
fragment_521.3500 0.016
fragment_95.0500 0.013
fragment_709.4500 0.013
loss_161.6500 0.013
loss_137.8500 0.011
fragment_191.5500 0.010
fragment_546.4500 0.010
fragment_523.4500 0.009
fragment_643.4500 0.009
fragment_357.2500 0.008
fragment_356.9500 0.006
fragment_795.1500 0.004
fragment_125.1500 0.004
loss_44.7500 0.004
fragment_641.4500 0.004
fragment_81.0500 0.004
fragment_522.4500 0.004
loss_132.8500 0.004
fragment_553.2500 0.004
fragment_282.2500 0.003
fragment_150.8500 0.003
loss_162.6500 0.003
fragment_226.8500 0.003
fragment_428.2500 0.002
fragment_59.0500 0.002
fragment_208.3500 0.002
loss_136.6500 0.002
fragment_414.9500 0.002
fragment_695.3500 0.002
fragment_610.7500 0.002
loss_75.3500 0.002
fragment_221.2500 0.002
loss_178.4500 0.002
fragment_537.9500 0.002
fragment_83.0500 0.001
fragment_228.3500 0.001
fragment_372.1500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 35 100 100 0
Organooxygen compound 35 100 95.3 4.7
Carbonyl group 17 48.6 44.0 4.5
Organonitrogen compound 14 40 54.1 14.1
Organic nitrogen compound 13 37.1 55.6 18.5
Organopnictogen compound 12 34.3 45.2 11.0
Alcohol 7 20 14.7 5.3
Secondary alcohol 3 8.6 7.7 0.9
Azacycle 2 5.7 22.6 16.9
Aliphatic acyclic compound 2 5.7 2.9 2.8
Benzenoid 1 2.9 18.3 15.5
Carboxylic acid ester 1 2.9 1.8 1.1
Organoheterocyclic compound 1 2.9 13.3 10.5
Oxacycle 1 2.9 7.9 5.1
Acetal 1 2.9 1.5 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_4749 718.4100 718.4100 None 0.495 0.451
document_4147 686.1080 686.1080 None 0.493 0.137
document_4062 680.3300 680.3300 None 0.458 0.389
document_4194 690.3570 690.3570 None 0.448 0.459
document_5283 757.3850 757.3850 None 0.443 0.264
document_3850 663.2920 663.2920 None 0.391 0.517
document_4151 686.4710 686.4710 None 0.317 0.084
document_4277 692.3710 692.3710 None 0.301 0.447
document_4179 690.2540 690.2540 None 0.252 0.395
document_4169 690.2770 690.2770 None 0.231 0.465
document_4484 703.3800 703.3800 None 0.229 0.207
document_5259 752.5140 752.5140 None 0.208 0.052
document_3964 676.2690 676.2690 None 0.199 0.407
document_4483 703.3800 703.3800 None 0.179 0.272
document_4168 689.8060 689.8060 None 0.173 0.267
document_4701 716.4430 716.4430 None 0.147 0.268
document_4489 703.3860 703.3860 None 0.147 0.196
document_4284 691.3060 691.3060 None 0.142 0.227
document_4670 716.8370 716.8370 None 0.135 0.035
document_5528 805.4840 805.4840 None 0.115 0.081
document_5527 805.4830 805.4830 None 0.114 0.062
document_15 400.3790 400.3790 None 0.113 0.246
document_5250 752.4320 752.4320 None 0.105 0.056
document_5124 740.4430 740.4430 None 0.104 0.258
document_5251 752.4800 752.4800 None 0.100 0.038
document_317 413.2470 413.2470 None 0.091 0.245
document_4356 696.1960 696.1960 Rifamycin S 0.080 0.245
document_4541 705.3990 705.3990 None 0.078 0.395
document_4402 703.8040 703.8040 None 0.078 0.246
document_4897 727.3760 727.3760 None 0.073 0.443
document_4669 716.4140 716.4140 None 0.073 0.246
document_4539 705.3980 705.3980 None 0.071 0.443
document_4395 702.4010 702.4010 None 0.068 0.258
document_4230 690.4010 690.4010 None 0.052 0.261
document_5048 738.3950 738.3950 None 0.052 0.245

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.