Mass2Motif: motif_108

Return to experiment Rhamnaceae_plant_extracts_KyoBin_200Motifs_MS1_peaktable

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: CHOOH loss - indicative for underivatized carboxylic acid group

Short Annotation: CHOOH loss

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 0.969141755088. 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_46.0075 0.556
fragment_517.3175 0.027
fragment_443.3525 0.027
fragment_677.3675 0.027
fragment_351.3575 0.027
loss_45.0125 0.022
loss_44.9975 0.022
fragment_351.3725 0.017
fragment_678.3625 0.013
loss_48.0275 0.013
fragment_441.3325 0.013
fragment_518.3225 0.011
loss_44.9875 0.010
fragment_765.4525 0.009
loss_46.0225 0.008
fragment_517.2975 0.008
loss_45.9875 0.008
loss_64.0125 0.008
fragment_425.3425 0.008
fragment_897.4875 0.007
fragment_517.3325 0.007
loss_177.0525 0.006
fragment_898.4775 0.006
fragment_413.3475 0.006
loss_76.0125 0.006
fragment_352.3675 0.006
fragment_735.4275 0.006
loss_78.0225 0.005
fragment_411.3375 0.005
loss_44.9925 0.005
fragment_604.3925 0.005
fragment_897.4575 0.005
fragment_233.0675 0.005
loss_44.0025 0.005
fragment_736.4475 0.004
fragment_678.3825 0.004
loss_178.0725 0.004
fragment_679.3925 0.004
fragment_191.0525 0.004
fragment_746.3525 0.003
loss_178.0425 0.003
fragment_747.4275 0.003
fragment_155.0325 0.002
fragment_765.4175 0.002
fragment_766.4525 0.002
fragment_293.0875 0.002
fragment_471.3425 0.002
loss_43.0075 0.002
fragment_605.3925 0.002
fragment_645.3975 0.001
fragment_899.4875 0.001
loss_176.0425 0.001
fragment_251.0825 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 29 100 100 0
Organooxygen compound 23 79.3 89.1 9.8
Carbonyl group 12 41.4 18.7 22.6
Alcohol 11 37.9 14.3 23.6
Organic nitrogen compound 9 31.0 30.5 0.6
Organonitrogen compound 8 27.6 29.8 2.2
Organoheterocyclic compound 5 17.2 16.5 0.8
Secondary alcohol 4 13.8 7.1 6.7
Oxacycle 3 10.3 13.9 3.5
Carboxylic acid ester 2 6.9 3.6 3.3
Azacycle 2 6.9 6.9 0.0
Organopnictogen compound 2 6.9 23.7 16.8
O-glycosyl compound 1 3.4 2.7 0.8
Primary alcohol 1 3.4 2.2 1.2
Acetal 1 3.4 3.6 0.2
Oxane 1 3.4 3.4 0.0
Glycosyl compound 1 3.4 2.2 1.2

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap Score
489.3586365_451.6264375 489.3586 None 1.000 0.647
563.3224188_475.1329238 563.3224 None 1.000 0.648
723.3748067_711.7608814 723.3748 None 0.962 0.635
397.3684382_913.7326957 397.3684 None 0.830 0.627
1075.53046_420.9982714 1075.5305 None 0.631 0.680
561.3422867_673.9168696 561.3423 None 0.500 0.556
547.326579_444.6111969 547.3266 None 0.500 0.556
383.3526863_1085.744492 383.3527 None 0.272 0.561
457.3318808_736.9203934 457.3319 None 0.161 0.556
991.5480957_235.9842 991.5481 None 0.111 0.556
485.3269058_616.2328235 485.3258 None 0.109 0.556
485.3257751_616.3202571 485.3258 None 0.109 0.556
859.4712185_286.7178558 859.4712 None 0.104 0.586
885.4851028_421.2956082 885.4851 None 0.104 0.556
1179.617432_484.8198 1179.6174 None 0.103 0.593
453.2994364_711.1616418 453.2992 None 0.092 0.556
515.3008817_447.0673452 515.3009 None 0.092 0.556
529.3520029_706.3290937 529.3520 None 0.090 0.556
457.3322714_801.8311875 457.3323 None 0.090 0.556
469.2951748_585.4397889 469.2952 None 0.087 0.556
843.4732871_432.3326192 843.4733 None 0.085 0.556
457.3315282_692.076 457.3315 None 0.074 0.556
529.3517995_664.0273548 529.3518 None 0.071 0.556
975.5176828_346.0116162 975.5177 None 0.064 0.556
1061.550293_448.7958 1061.5503 None 0.064 0.578
471.311024_604.2477097 471.3110 None 0.062 0.556
1017.527755_378.5044 1017.5278 None 0.060 0.578
811.4477013_446.996748 811.4477 None 0.058 0.556
499.305724_589.0647508 499.3057 None 0.057 0.556

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.

Result goes here: