Mass2Motif: motif_46

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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 0.9625256564681489. 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
loss_144.0500 0.166
fragment_285.0500 0.130
fragment_397.1500 0.103
loss_72.0500 0.100
fragment_325.1500 0.042
loss_143.0500 0.028
fragment_326.1500 0.016
loss_127.0500 0.015
fragment_955.2500 0.015
fragment_157.9500 0.015
fragment_966.5500 0.014
loss_71.0500 0.014
fragment_339.1500 0.013
fragment_398.1500 0.012
fragment_271.0500 0.012
loss_171.0500 0.012
fragment_77.0500 0.011
fragment_198.0500 0.011
fragment_315.5500 0.009
fragment_743.7500 0.009
loss_118.8500 0.009
fragment_967.5500 0.008
fragment_268.1500 0.008
fragment_255.1500 0.008
fragment_427.0500 0.007
fragment_103.0500 0.007
fragment_79.9500 0.006
fragment_212.9500 0.006
fragment_312.2500 0.006
fragment_88.6500 0.006
fragment_187.0500 0.006
fragment_402.1500 0.005
fragment_481.1500 0.005
fragment_357.2500 0.005
fragment_609.9500 0.005
fragment_152.9500 0.004
fragment_744.4500 0.004
loss_118.2500 0.004
fragment_286.0500 0.004
fragment_457.0500 0.004
loss_117.8500 0.004
fragment_744.7500 0.004
loss_192.2500 0.004
fragment_356.1500 0.004
fragment_384.1500 0.004
loss_142.0500 0.004
fragment_483.7500 0.003
fragment_939.5500 0.003
fragment_145.0500 0.003
fragment_937.4500 0.003
fragment_327.1500 0.003
loss_156.0500 0.003
loss_47.8500 0.003
fragment_814.7500 0.003
fragment_198.9500 0.003
loss_94.1500 0.003
fragment_189.0500 0.003
fragment_768.4500 0.003
fragment_484.2500 0.003
fragment_96.9500 0.003
loss_194.8500 0.002
loss_112.9500 0.002
fragment_257.0500 0.002
fragment_370.5500 0.002
fragment_968.5500 0.002
fragment_273.1500 0.002
fragment_403.1500 0.002
fragment_406.4500 0.002
fragment_154.9500 0.002
fragment_214.9500 0.002
loss_155.9500 0.001
loss_185.1500 0.001
loss_81.0500 0.001
fragment_253.0500 0.001
fragment_284.0500 0.001
fragment_388.1500 0.001
fragment_218.9500 0.001
fragment_73.7500 0.001
fragment_305.1500 0.001
fragment_107.0500 0.001
fragment_284.1500 0.001
fragment_289.8500 0.001
loss_164.0500 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 41 97.6 95.3 2.3
Organic nitrogen compound 19 45.2 55.6 10.4
Organonitrogen compound 15 35.7 54.1 18.4
Organopnictogen compound 14 33.3 45.2 11.9
Benzenoid 12 28.6 18.3 10.2
Aromatic heteropolycyclic compound 10 23.8 9.6 14.2
Azacycle 9 21.4 22.6 1.2
Carbonyl group 7 16.7 44.0 27.4
Heteroaromatic compound 5 11.9 5.8 6.2
Organoheterocyclic compound 4 9.5 13.3 3.8
Alcohol 4 9.5 14.7 5.1
Oxacycle 2 4.8 7.9 3.1
Carboxylic acid ester 1 2.4 1.8 0.6
Carboxamide group 1 2.4 5.5 3.1
Secondary alcohol 1 2.4 7.7 5.3
1-hydroxy-2-unsubstituted benzenoid 1 2.4 1.3 1.1

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_1662 469.1730 469.1730 None 0.939 0.496
document_5688 862.6410 862.6410 None 0.895 0.097
document_4136 684.3460 684.3460 None 0.875 0.057
document_1661 469.1690 469.1690 None 0.734 0.430
document_1664 469.1830 469.1830 None 0.720 0.577
document_1665 469.1820 469.1820 None 0.675 0.488
document_3759 649.3090 649.3090 None 0.640 0.044
document_1156 439.1760 439.1760 None 0.416 0.203
document_2358 516.1400 516.1400 None 0.409 0.043
document_1158 439.1760 439.1760 None 0.390 0.181
document_1157 439.1760 439.1760 None 0.356 0.208
document_2159 499.2420 499.2420 None 0.318 0.134
document_2334 513.2570 513.2570 None 0.313 0.143
document_1848 484.1960 484.1960 None 0.233 0.103
document_1155 439.1760 439.1760 None 0.228 0.185
document_3720 645.2410 645.2410 None 0.217 0.336
document_1663 469.1700 469.1700 None 0.195 0.211
document_2956 573.2520 573.2520 None 0.168 0.266
document_1996 495.2120 495.2120 None 0.146 0.142
document_338 413.2460 413.2460 None 0.129 0.129
document_320 413.2330 413.2330 None 0.114 0.130
document_699 425.2150 425.2150 None 0.109 0.202
document_198 408.2210 408.2210 None 0.102 0.133
document_1667 469.1940 469.1940 None 0.102 0.427
document_3421 620.2580 620.2580 None 0.097 0.132
document_698 425.2210 425.2210 None 0.096 0.200
document_2910 568.2910 568.2910 None 0.093 0.136
document_733 427.2450 427.2450 None 0.093 0.193
document_1843 483.2110 483.2110 None 0.090 0.144
document_3472 627.2630 627.2630 None 0.086 0.119
document_2925 569.4390 569.4390 None 0.084 0.116
document_776 429.1790 429.1790 None 0.074 0.296
document_319 413.2340 413.2340 None 0.072 0.148
document_2410 522.2110 522.2110 None 0.070 0.106
document_2019 496.2760 496.2760 None 0.066 0.193
document_3175 595.3790 595.3790 None 0.064 0.103
document_5912 1164.4190 1164.4190 None 0.060 0.200
document_700 425.2270 425.2270 None 0.060 0.166
document_73 401.2700 401.2700 None 0.056 0.101
document_2474 527.3900 527.3900 None 0.054 0.113
document_283 413.2140 413.2140 None 0.052 0.130
document_71 401.2500 401.2500 None 0.050 0.099

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.