Mass2Motif: motif_74

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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: 11 spectra, 8 molecules, 6 classes: 37.5% Polyols Monosaccharides Carbohydrates, 12.5% Pulvinic Acid Derivatives, 12.5% Cleavage Products of Depsides and Depsidones, 12.5% N-Containing Compounds, 12.5% Paraconic acids, 12.5% Depsidones

Short Annotation: 11 spectra, 8 molecules, 6 classes: 37.5% Polyols Monosaccharides Carbohydrates, 12.5% Pulvinic Acid Derivatives, 12.5% Cleavage Products of Depsides and Depsidones, 12.5% N-Containing Compounds, 12.5% Paraconic acids, 12.5% Depsidones

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 0.9433547278658516. 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_233.0650 0.095
fragment_101.0250 0.078
loss_104.0150 0.074
fragment_89.0250 0.061
loss_18.0050 0.051
loss_62.0350 0.048
loss_80.0450 0.048
fragment_119.0350 0.035
  • OCC(O)C(O)CO (2)
loss_92.0450 0.035
fragment_193.0750 0.032
loss_50.0350 0.031
loss_44.0950 0.030
fragment_136.9450 0.030
fragment_325.2450 0.030
fragment_71.0150 0.028
loss_110.0550 0.027
fragment_409.2150 0.026
  • CCCC(NC(=O)c1ccccc1)C(=O)NC(COC(=O)c1ccccc1)C(C)C (1)
fragment_163.0650 0.021
  • OCC(O)CC(O)C(O)CO (1)
fragment_133.0250 0.017
  • O=C(O)Cc1ccccc1 (2)
fragment_305.0450 0.015
  • O=C1OC(=C2C(=O)Oc3ccccc32)C(O)=C1c1ccccc1 (3)
fragment_117.0350 0.012
  • OC=Cc1ccccc1 (1)
fragment_131.0350 0.012
loss_32.0250 0.012
  • CO (1)
loss_122.0550 0.008
loss_132.0050 0.007
fragment_234.0650 0.006
fragment_325.3250 0.006
fragment_149.0450 0.006
loss_140.0650 0.005
fragment_205.0650 0.005
fragment_278.0550 0.004
  • O=C1OC(=Cc2ccccc2O)C(O)=C1c1ccccc1 (2)
loss_20.0250 0.003
fragment_85.0350 0.003
loss_18.0150 0.003
fragment_261.0550 0.003
  • O=C1Oc2ccccc2C1=CC(O)=Cc1ccccc1 (2)
loss_66.0250 0.003
fragment_206.0750 0.003
loss_43.1850 0.003
fragment_137.8650 0.003
loss_188.0150 0.002
  • O=COC=C1C(=O)Oc2ccccc21 (1)
fragment_149.0650 0.002
fragment_325.4250 0.002
fragment_125.0350 0.002
fragment_325.5450 0.002
fragment_326.4550 0.002
fragment_177.0750 0.002
loss_160.0050 0.002
loss_43.9850 0.002
  • O=CO (1)
fragment_293.0850 0.002
loss_130.9950 0.001
loss_131.0050 0.001
fragment_217.0650 0.001
fragment_121.0750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 11 100 100 0
Organooxygen compound 8 72.7 91.8 19.1
Alcohol 3 27.3 12.0 15.3
Secondary alcohol 3 27.3 6.1 21.1
Organic nitrogen compound 2 18.2 31.7 13.6
Organonitrogen compound 2 18.2 30.9 12.7
Benzenoid 2 18.2 27.2 9.0
Oxane 1 9.1 1.5 7.6
Oxacycle 1 9.1 13.8 4.8
O-glycosyl compound 1 9.1 0.9 8.2
Glycosyl compound 1 9.1 0.6 8.5
Organopnictogen compound 1 9.1 24.8 15.7
Aromatic heteropolycyclic compound 1 9.1 15.4 6.4

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
LDB_569_D-Mannitol 181.0712 182.0785 None 1.000 0.475
LDB_583_Volemitol 211.0818 212.0891 None 1.000 0.474
LDB_238_Calycin 633.0798 634.0870 None 1.000 0.118
LDB_519_Arabitol 151.0606 152.0679 None 0.962 0.385
LDB_696_b-Orcinolcarboxylic acid 181.0489 182.0562 None 0.958 0.069
LDB_10_Calycin 337.0712 338.0785 None 0.944 0.262
LDB_223_Calycin 337.0712 338.0785 None 0.923 0.253
LDB_570_Roccellaric acid 651.4836 652.4909 None 0.745 0.042
LDB_492_Isoarthonin 455.2546 456.2619 None 0.347 0.027
LDB_54_Variolaric acid 345.0610 346.0683 None 0.075 0.077
LDB_420_D-Mannitol 227.0767 228.0840 None 0.067 0.177

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.