Mass2Motif: motif_82

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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 0.951388817954869. 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_131.0500 0.186
fragment_277.2500 0.130
fragment_221.1500 0.092
fragment_165.0500 0.040
fragment_133.0500 0.035
fragment_321.2500 0.027
fragment_271.1500 0.021
loss_129.1500 0.021
loss_17.0500 0.018
loss_142.7500 0.016
fragment_121.0500 0.011
fragment_713.4500 0.011
fragment_87.0500 0.011
fragment_179.1500 0.011
fragment_647.4500 0.010
fragment_175.0500 0.010
fragment_278.2500 0.009
fragment_233.1500 0.009
fragment_234.1500 0.009
fragment_447.2500 0.008
fragment_691.4500 0.008
loss_154.1500 0.007
fragment_349.1500 0.006
fragment_403.2500 0.006
loss_129.2500 0.006
fragment_178.1500 0.006
fragment_667.7500 0.005
fragment_713.2500 0.005
fragment_265.0500 0.005
fragment_553.3500 0.005
loss_20.0500 0.005
fragment_294.2500 0.004
fragment_654.2500 0.004
fragment_763.5500 0.004
fragment_398.9500 0.004
loss_74.2500 0.004
fragment_559.3500 0.004
fragment_268.1500 0.004
fragment_364.7500 0.004
fragment_160.1500 0.004
fragment_669.5500 0.004
fragment_876.5500 0.004
fragment_535.3500 0.003
fragment_393.9500 0.003
loss_79.2500 0.003
loss_64.7500 0.003
fragment_726.4500 0.003
fragment_305.2500 0.003
loss_167.1500 0.003
fragment_774.6500 0.003
loss_17.8500 0.003
fragment_691.7500 0.003
fragment_491.2500 0.003
loss_98.7500 0.003
fragment_515.3500 0.003
fragment_298.9500 0.003
loss_174.2500 0.003
loss_105.1500 0.002
fragment_205.3500 0.002
fragment_474.6500 0.002
loss_128.7500 0.002
fragment_444.6500 0.002
fragment_368.1500 0.002
fragment_179.0500 0.002
fragment_259.2500 0.002
fragment_973.1500 0.002
fragment_332.7500 0.002
loss_140.4500 0.002
fragment_272.0500 0.002
fragment_258.9500 0.002
fragment_574.6500 0.002
loss_17.1500 0.002
loss_70.5500 0.002
fragment_265.1500 0.002
fragment_580.3500 0.002
fragment_404.2500 0.002
fragment_303.2500 0.002
fragment_528.0500 0.002
loss_48.3500 0.002
fragment_54.1500 0.002
fragment_126.2500 0.002
loss_114.3500 0.002
fragment_358.8500 0.002
fragment_871.0500 0.002
fragment_229.7500 0.002
fragment_725.2500 0.002
fragment_295.2500 0.002
fragment_934.2500 0.002
fragment_926.2500 0.002
fragment_122.0500 0.002
loss_141.7500 0.002
fragment_579.3500 0.001
fragment_862.5500 0.001
fragment_551.8500 0.001
fragment_536.6500 0.001
fragment_699.9500 0.001
loss_171.5500 0.001
loss_97.0500 0.001
fragment_625.3500 0.001
fragment_470.2500 0.001
fragment_398.7500 0.001
fragment_565.8500 0.001
fragment_472.3500 0.001
fragment_712.1500 0.001
loss_84.7500 0.001
fragment_886.8500 0.001
fragment_451.2500 0.001
loss_104.1500 0.001
fragment_960.9500 0.001
fragment_906.9500 0.001
fragment_623.3500 0.001
fragment_977.3500 0.001
fragment_710.7500 0.001
loss_38.8500 0.001
fragment_959.9500 0.001
fragment_994.5500 0.001
fragment_212.1500 0.001
fragment_640.3500 0.001
loss_156.5500 0.001
fragment_317.2500 0.001
fragment_343.6500 0.001
loss_187.2500 0.001
fragment_146.0500 0.001
fragment_857.5500 0.001
fragment_275.2500 0.001
fragment_605.2500 0.001
loss_128.2500 0.001
loss_137.4500 0.001
fragment_306.1500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 52 100 100 0
Organooxygen compound 50 96.2 95.3 0.8
Carbonyl group 28 53.8 44.0 9.8
Benzenoid 16 30.8 18.3 12.4
Organic nitrogen compound 9 17.3 55.6 38.3
Organopnictogen compound 9 17.3 45.2 27.9
Organonitrogen compound 9 17.3 54.1 36.8
Alcohol 8 15.4 14.7 0.7
Organoheterocyclic compound 7 13.5 13.3 0.1
Secondary alcohol 6 11.5 7.7 3.8
Oxacycle 6 11.5 7.9 3.6
Aromatic heteropolycyclic compound 6 11.5 9.6 1.9
1-hydroxy-2-unsubstituted benzenoid 4 7.7 1.3 6.4
Azacycle 4 7.7 22.6 14.9
Carboxylic acid ester 3 5.8 1.8 4.0
Oxane 3 5.8 1.9 3.9
Polyol 2 3.8 1.6 2.3
Acetal 2 3.8 1.5 2.4
Amine 2 3.8 4.4 0.5
Heteroaromatic compound 2 3.8 5.8 1.9
Alpha 1 1.9 0.0 1.9
O-glycosyl compound 1 1.9 1.2 0.7
Cinnamic acid ester 1 1.9 0.0 1.9
Styrene 1 1.9 0.0 1.9
Phenol 1 1.9 0.5 1.5
Primary alcohol 1 1.9 0.9 1.1
Carboxamide group 1 1.9 5.5 3.6

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_2964 573.3460 573.3460 None 0.597 0.301
document_1821 481.3620 481.3620 None 0.594 0.188
document_1716 473.2310 473.2310 None 0.579 0.094
document_3876 664.4590 664.4590 None 0.557 0.599
document_4569 708.4850 708.4850 None 0.508 0.609
document_2985 576.4080 576.4080 None 0.490 0.431
document_5496 796.9550 796.9550 None 0.481 0.103
document_2507 532.4540 532.4540 None 0.468 0.382
document_3878 664.4630 664.4630 None 0.438 0.193
document_5478 792.4950 792.4950 None 0.418 0.185
document_314 413.9000 413.9000 None 0.405 0.135
document_2987 576.4100 576.4100 None 0.361 0.215
document_3426 620.4340 620.4340 None 0.353 0.437
document_3428 620.4350 620.4350 None 0.306 0.197
document_3126 591.6130 591.6130 None 0.270 0.267
document_67 401.2480 401.2480 None 0.249 0.198
document_5724 884.5920 884.5920 None 0.225 0.427
document_2986 576.4060 576.4060 None 0.218 0.088
document_5257 752.5140 752.5140 None 0.207 0.231
document_3295 608.3860 608.3860 None 0.192 0.227
document_4085 681.5830 681.5830 None 0.178 0.186
document_5254 753.0550 753.0550 None 0.170 0.510
document_2926 569.7780 569.7780 None 0.161 0.106
document_4856 722.5040 722.5040 None 0.157 0.270
document_3875 664.4630 664.4630 None 0.141 0.418
document_1471 457.3200 457.3200 None 0.139 0.127
document_5497 796.5410 796.5410 None 0.129 0.246
document_353 414.7290 414.7290 None 0.108 0.226
document_103 402.2810 402.2810 None 0.107 0.222
document_1692 471.2930 471.2930 None 0.106 0.108
document_1312 444.2500 444.2500 None 0.105 0.186
document_1769 476.3070 476.3070 None 0.101 0.240
document_3228 601.9920 601.9920 None 0.097 0.069
document_1382 451.4220 451.4220 None 0.095 0.196
document_1544 462.4050 462.4050 None 0.094 0.139
document_1345 447.7660 447.7660 None 0.094 0.329
document_618 421.2320 421.2320 None 0.083 0.193
document_2469 527.3160 527.3160 None 0.076 0.186
document_1270 443.2780 443.2780 None 0.073 0.095
document_4334 694.4510 694.4510 None 0.072 0.313
document_1024 431.2940 431.2940 None 0.070 0.197
document_1149 437.2420 437.2420 None 0.067 0.092
document_490 419.2760 419.2760 None 0.065 0.092
document_3603 638.5970 638.5970 None 0.063 0.239
document_1764 476.3040 476.3040 None 0.063 0.251
document_5650 840.5670 840.5670 None 0.061 0.212
document_3083 587.3020 587.3020 None 0.058 0.186
document_4568 708.4870 708.4870 None 0.056 0.253
document_243 412.1670 412.1670 None 0.054 0.186
document_815 429.2450 429.2450 None 0.054 0.234
document_3658 639.4050 639.4050 None 0.054 0.091
document_3290 608.2930 608.2930 None 0.051 0.186

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.