Mass2Motif: motif_79

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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 0.903954667502305. 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_181.0500 0.109
fragment_440.2500 0.096
fragment_316.1500 0.086
loss_73.0500 0.083
fragment_358.1500 0.065
loss_71.0500 0.050
fragment_441.2500 0.024
fragment_212.1500 0.019
loss_72.0500 0.017
loss_64.0500 0.012
fragment_679.3500 0.012
loss_18.0500 0.011
fragment_458.1500 0.011
fragment_678.8500 0.010
fragment_429.1500 0.010
fragment_597.8500 0.009
loss_86.0500 0.008
loss_116.1500 0.008
loss_63.5500 0.008
fragment_70.0500 0.007
fragment_656.7500 0.007
fragment_442.2500 0.006
fragment_305.2500 0.006
fragment_924.4500 0.006
fragment_402.2500 0.006
fragment_286.1500 0.005
fragment_892.4500 0.005
fragment_853.4500 0.005
loss_70.0500 0.005
loss_171.0500 0.005
fragment_657.2500 0.004
fragment_126.0500 0.004
fragment_270.1500 0.004
fragment_394.2500 0.004
fragment_412.2500 0.004
loss_197.0500 0.004
fragment_493.2500 0.004
fragment_342.1500 0.004
fragment_301.1500 0.004
fragment_672.7500 0.004
fragment_495.2500 0.004
loss_85.5500 0.004
loss_17.5500 0.004
fragment_243.2500 0.003
fragment_470.2500 0.003
fragment_923.4500 0.003
loss_159.0500 0.003
loss_42.5500 0.003
fragment_919.4500 0.003
fragment_700.2500 0.003
fragment_475.2500 0.003
fragment_82.0500 0.003
loss_63.0500 0.002
fragment_229.1500 0.002
fragment_511.1500 0.002
fragment_679.8500 0.002
fragment_218.0500 0.002
loss_73.7500 0.002
fragment_594.5500 0.002
loss_97.1500 0.002
fragment_571.2500 0.002
loss_130.1500 0.002
fragment_313.4500 0.002
fragment_570.2500 0.002
fragment_835.4500 0.002
fragment_544.8500 0.002
fragment_736.6500 0.002
fragment_538.2500 0.002
fragment_288.1500 0.002
fragment_190.0500 0.002
fragment_241.1500 0.002
fragment_180.0500 0.002
fragment_582.2500 0.002
fragment_770.7500 0.002
fragment_172.0500 0.002
fragment_143.0500 0.002
fragment_359.1500 0.002
fragment_304.1500 0.002
fragment_211.0500 0.002
fragment_799.7500 0.002
loss_111.3500 0.002
fragment_338.2500 0.002
loss_173.0500 0.002
fragment_893.4500 0.002
fragment_578.9500 0.002
fragment_608.0500 0.001
loss_82.3500 0.001
fragment_516.2500 0.001
fragment_424.2500 0.001
fragment_395.2500 0.001
loss_22.9500 0.001
fragment_506.2500 0.001
fragment_419.6500 0.001
fragment_683.5500 0.001
loss_32.7500 0.001
loss_132.1500 0.001
loss_83.6500 0.001
fragment_430.1500 0.001
loss_33.0500 0.001
fragment_440.1500 0.001
fragment_854.4500 0.001
fragment_582.3500 0.001
fragment_157.0500 0.001
fragment_305.1500 0.001
fragment_508.6500 0.001
loss_159.7500 0.001
fragment_967.5500 0.001
fragment_74.0500 0.001
loss_145.1500 0.001
fragment_417.7500 0.001
fragment_424.8500 0.001
fragment_920.4500 0.001
loss_135.5500 0.001
loss_78.4500 0.001
loss_156.5500 0.001
fragment_533.8500 0.001
fragment_285.1500 0.001
fragment_320.7500 0.001
loss_99.0500 0.001
fragment_154.0500 0.001
loss_177.1500 0.001
fragment_352.0500 0.001
loss_79.0500 0.001
fragment_242.1500 0.001
loss_101.0500 0.001
fragment_540.2500 0.001
fragment_611.2500 0.001
fragment_230.1500 0.001
fragment_633.3500 0.001
loss_198.1500 0.001
loss_166.6500 0.001
fragment_362.5500 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 51 100 100 0
Organooxygen compound 51 100 95.3 4.7
Organic nitrogen compound 37 72.5 55.6 16.9
Organonitrogen compound 37 72.5 54.1 18.4
Carbonyl group 35 68.6 44.0 24.6
Organopnictogen compound 35 68.6 45.2 23.4
Azacycle 30 58.8 22.6 36.2
Organoheterocyclic compound 20 39.2 13.3 25.9
Carboxamide group 15 29.4 5.5 23.9
Alcohol 10 19.6 14.7 5.0
Oxacycle 8 15.7 7.9 7.8
Aromatic heteropolycyclic compound 6 11.8 9.6 2.1
Benzenoid 5 9.8 18.3 8.5
Secondary alcohol 3 5.9 7.7 1.8
Heteroaromatic compound 3 5.9 5.8 0.1
Carboxylic acid ester 2 3.9 1.8 2.1
Phenol 2 3.9 0.5 3.4
Primary alcohol 1 2.0 0.9 1.1
Amine 1 2.0 4.4 2.4
1-hydroxy-2-unsubstituted benzenoid 1 2.0 1.3 0.7
1-benzopyran 1 2.0 0.1 1.9

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_2339 513.2950 513.2950 None 0.924 0.340
document_2338 513.2950 513.2950 None 0.917 0.306
document_2342 513.2960 513.2960 None 0.840 0.305
document_5171 742.8410 742.8410 None 0.830 0.186
document_3912 668.3660 668.3660 None 0.749 0.155
document_2309 511.2800 511.2800 None 0.735 0.212
document_3911 668.3620 668.3620 None 0.697 0.178
document_2490 529.1910 529.1910 None 0.618 0.190
document_4201 690.3070 690.3070 None 0.503 0.051
document_2929 570.3470 570.3470 None 0.465 0.075
document_2449 526.3230 526.3230 None 0.405 0.109
document_4664 716.3440 716.3440 None 0.403 0.046
document_2198 503.3220 503.3220 None 0.389 0.305
document_4756 717.8870 717.8870 None 0.379 0.080
document_2307 511.2790 511.2790 None 0.360 0.390
document_2310 511.2820 511.2820 None 0.319 0.268
document_3507 631.3630 631.3630 None 0.280 0.213
document_2415 522.2560 522.2560 None 0.257 0.109
document_2928 571.2290 571.2290 None 0.220 0.106
document_1500 459.1500 459.1500 None 0.220 0.113
document_2452 526.3230 526.3230 None 0.207 0.094
document_2376 517.3320 517.3320 None 0.172 0.213
document_3218 599.3370 599.3370 None 0.149 0.210
document_3402 617.3460 617.3460 None 0.124 0.206
document_1956 490.3280 490.3280 None 0.116 0.136
document_160 405.2790 405.2790 None 0.112 0.104
document_5462 786.4570 786.4570 None 0.110 0.053
document_2663 548.2980 548.2980 None 0.103 0.095
document_2931 570.3490 570.3490 None 0.096 0.072
document_1453 457.2120 457.2120 None 0.091 0.131
document_4827 719.4250 719.4250 None 0.087 0.086
document_3826 659.2530 659.2530 None 0.087 0.098
document_5463 786.4900 786.4900 None 0.086 0.165
document_817 429.2430 429.2430 None 0.085 0.109
document_2423 523.2830 523.2830 None 0.085 0.116
document_4335 695.9960 695.9960 None 0.081 0.014
document_3814 657.3860 657.3860 None 0.080 0.173
document_2362 516.7300 516.7300 None 0.076 0.198
document_2448 526.3140 526.3140 None 0.072 0.097
document_1679 471.5900 471.5900 None 0.066 0.077
document_2451 526.8940 526.8940 None 0.063 0.099
document_3900 667.4330 667.4330 None 0.062 0.152
document_2948 571.3810 571.3810 None 0.061 0.144
document_2013 495.2870 495.2870 None 0.059 0.124
document_241 412.0830 412.0830 None 0.059 0.113
document_1928 489.2570 489.2570 None 0.057 0.185
document_1681 471.1940 471.1940 None 0.056 0.074
document_238 411.2710 411.2710 None 0.055 0.111
document_2630 545.2890 545.2890 None 0.054 0.131
document_3057 586.1890 586.1890 None 0.051 0.120
document_3474 627.3260 627.3260 None 0.050 0.109

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.