Mass2Motif: motif_76

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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 0.9628633413020612. 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_239.1500 0.702
fragment_315.1500 0.086
fragment_240.1500 0.070
fragment_221.1500 0.021
fragment_241.1500 0.017
fragment_301.1500 0.009
fragment_267.2500 0.009
fragment_178.1500 0.005
fragment_161.0500 0.004
fragment_112.1500 0.003
fragment_118.6500 0.003
fragment_205.3500 0.002
fragment_338.2500 0.002
fragment_262.1500 0.002
fragment_376.0500 0.002
fragment_311.9500 0.002
fragment_134.9500 0.002
loss_175.0500 0.002
fragment_324.2500 0.002
loss_141.9500 0.002
loss_80.1500 0.002
fragment_192.0500 0.002
fragment_193.9500 0.001
loss_130.3500 0.001
fragment_306.8500 0.001
fragment_524.4500 0.001
fragment_397.2500 0.001
loss_39.9500 0.001
fragment_133.7500 0.001
fragment_303.1500 0.001
loss_63.0500 0.001
fragment_217.9500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 62 100 100 0
Organooxygen compound 62 100 95.3 4.7
Benzenoid 18 29.0 18.3 10.7
Organic nitrogen compound 16 25.8 55.6 29.8
Aromatic heteropolycyclic compound 15 24.2 9.6 14.5
Organonitrogen compound 14 22.6 54.1 31.5
Organopnictogen compound 9 14.5 45.2 30.7
Heteroaromatic compound 6 9.7 5.8 3.9
Carbonyl group 6 9.7 44.0 34.4
Azacycle 6 9.7 22.6 12.9
Alcohol 6 9.7 14.7 5.0
Oxacycle 5 8.1 7.9 0.2
Organoheterocyclic compound 3 4.8 13.3 8.5
1-hydroxy-2-unsubstituted benzenoid 2 3.2 1.3 1.9
Secondary alcohol 2 3.2 7.7 4.5
Chromone 1 1.6 0.0 1.6
1-benzopyran 1 1.6 0.1 1.5
Pyran 1 1.6 0.1 1.5
Carboxylic acid ester 1 1.6 1.8 0.2
1-hydroxy-4-unsubstituted benzenoid 1 1.6 0.2 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_1431 455.3290 455.3290 None 0.967 0.790
document_1416 455.3280 455.3280 Massbank:BML00870 11-(2-bromo-3,6-dimethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[ b]benzo[2,1-f]1,4-diazepin-1-one 0.962 0.799
document_1426 455.3190 455.3190 None 0.897 0.875
document_2416 522.7700 522.7700 None 0.887 0.773
document_1411 455.2300 455.2300 None 0.857 0.774
document_1427 455.2590 455.2590 None 0.750 0.791
document_1417 455.2590 455.2590 None 0.647 0.792
document_2989 576.4980 576.4980 None 0.625 0.790
document_3059 585.2910 585.2910 None 0.581 0.782
document_3846 661.3720 661.3720 None 0.418 0.864
document_1148 437.2410 437.2410 None 0.414 0.804
document_3007 579.5350 579.5350 None 0.412 0.744
document_4289 691.3830 691.3830 None 0.379 0.792
document_1147 437.2410 437.2410 None 0.377 0.800
document_2181 501.3330 501.3330 None 0.364 0.812
document_1400 454.3250 454.3250 None 0.303 0.799
document_1242 442.2560 442.2560 None 0.284 0.772
document_3490 629.3460 629.3460 None 0.273 0.702
document_3472 627.2630 627.2630 None 0.264 0.702
document_3829 661.3590 661.3590 None 0.252 0.859
document_185 407.2230 407.2230 None 0.196 0.702
document_1129 437.2340 437.2340 None 0.186 0.706
document_203 409.5200 409.5200 None 0.180 0.087
document_3721 645.2730 645.2730 None 0.177 0.798
document_3750 647.3560 647.3560 None 0.168 0.788
document_1361 449.2870 449.2870 None 0.166 0.087
document_1326 445.7460 445.7460 None 0.155 0.702
document_676 423.2350 423.2350 None 0.153 0.702
document_2377 517.3910 517.3910 None 0.152 0.787
document_184 407.2230 407.2230 None 0.112 0.772
document_637 421.2340 421.2340 None 0.106 0.719
document_183 407.2240 407.2240 None 0.101 0.788
document_1394 452.4250 452.4250 None 0.101 0.707
document_740 427.2450 427.2450 None 0.098 0.095
document_708 427.1680 427.1680 None 0.090 0.095
document_143 404.2270 404.2270 None 0.089 0.702
document_3259 603.3300 603.3300 None 0.089 0.788
document_3493 629.3490 629.3490 None 0.088 0.707
document_4286 691.3820 691.3820 None 0.085 0.788
document_3486 628.4520 628.4520 None 0.081 0.702
document_3747 647.3550 647.3550 None 0.080 0.798
document_3383 615.3300 615.3300 None 0.076 0.713
document_4479 703.3190 703.3190 None 0.076 0.087
document_652 421.2350 421.2350 None 0.073 0.772
document_1246 443.1720 443.1720 None 0.072 0.702
document_1120 437.2230 437.2230 None 0.067 0.702
document_538 421.2120 421.2120 None 0.066 0.788
document_522 420.7330 420.7330 None 0.064 0.702
document_4300 692.4910 692.4910 None 0.064 0.702
document_4012 678.5060 678.5060 None 0.061 0.702
document_4319 692.5180 692.5180 None 0.060 0.702
document_3819 660.5030 660.5030 None 0.059 0.787
document_1103 435.2110 435.2110 None 0.058 0.804
document_2495 529.4080 529.4080 None 0.058 0.772
document_436 419.8610 419.8610 None 0.055 0.772
document_4285 691.3810 691.3810 None 0.054 0.789
document_2410 522.2110 522.2110 None 0.053 0.719
document_805 429.2430 429.2430 None 0.052 0.702
document_3828 659.3570 659.3570 None 0.052 0.701
document_1743 475.2870 475.2870 None 0.051 0.713
document_401 415.2860 415.2860 None 0.051 0.719
document_4524 704.4150 704.4150 None 0.050 0.702

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.