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: 16 spectra, 7 molecules, 4 classes: 28.6% Quinones, 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Depsides (Didepsides), 14.3% Depsidones

Short Annotation: 16 spectra, 7 molecules, 4 classes: 28.6% Quinones, 28.6% Cleavage Products of Depsides and Depsidones, 28.6% Depsides (Didepsides), 14.3% 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 0.9654916670552376. 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_137.0550 0.114
  • COc1cc(C)cc(O)c1 (2)
  • Cc1cc(O)c(C)c(O)c1 (2)
fragment_240.0450 0.085
  • Cc1cc(O)cc(c1)C(=O)c1cc(O)cc(O)c1 (1)
fragment_357.0650 0.049
  • COc1cc(C)c2C(=O)Oc3c(cc4C(=O)OC(O)c4c3Oc2c1)CO (5)
fragment_283.0650 0.044
  • Cc1ccc(C=O)c2Oc3cccc(CO)c3OC(=O)c12 (3)
fragment_268.0350 0.038
  • cc(C)c1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (5)
fragment_122.0350 0.035
  • Cc1cc(O)cc(O)c1 (1)
loss_161.0050 0.032
fragment_401.0550 0.029
  • COc1cc(C)c2c(c1C=O)Oc1c(c(CO)c(O)c3c1C(O)OC3=O)OC2=O (2)
fragment_212.0450 0.029
loss_193.0350 0.027
loss_150.0150 0.022
fragment_121.0250 0.021
fragment_211.0450 0.019
  • O=C(c1ccccc1)c1cc(O)cc(O)c1 (1)
loss_133.0150 0.016
  • O.O.O=C1ccC(O)O1 (2)
fragment_327.0550 0.015
  • Cc1ccc(C=O)c2Oc3c(cc(O)c(CO)c3OC(=O)c12)CO (3)
fragment_255.0350 0.015
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
loss_189.0050 0.015
loss_165.0350 0.015
fragment_255.0650 0.014
fragment_389.0950 0.014
loss_43.9850 0.014
  • C=O.O (3)
  • O=CO (1)
fragment_183.0450 0.013
loss_117.9850 0.013
fragment_255.0050 0.012
loss_28.0550 0.012
fragment_212.0550 0.012
fragment_270.0550 0.011
  • cc(C)c1cOc2c(C=O)c(cc(C)c2C(=O)O1)OC (3)
loss_106.0250 0.010
fragment_238.9950 0.009
loss_44.0650 0.009
fragment_313.0750 0.009
  • COc1cc(C)c2C(=O)Oc3c(cccc3Oc2c1C=O)CO (3)
loss_182.0550 0.007
loss_178.0150 0.007
fragment_121.0350 0.007
loss_178.0050 0.007
fragment_135.0050 0.007
  • COccc(C)cC(=O)O (2)
fragment_195.0650 0.007
loss_130.9950 0.006
  • O.O.O=C1ccC(O)O1 (1)
fragment_241.0450 0.006
fragment_137.0250 0.005
loss_100.0150 0.005
loss_84.0050 0.005
loss_175.9950 0.005
fragment_225.0550 0.005
fragment_389.0850 0.005
fragment_156.0650 0.004
fragment_93.0650 0.004
fragment_253.0550 0.004
loss_147.9950 0.004
fragment_93.0350 0.004
fragment_254.0150 0.004
loss_29.0450 0.004
fragment_298.0450 0.004
  • Cc1ccc(C=O)c2Oc3ccc(O)c(CO)c3OC(=O)c12 (2)
loss_192.0350 0.004
loss_104.0050 0.004
fragment_329.0750 0.004
fragment_165.0550 0.004
  • COc1cc(C)cc(O)c1C=O (2)
fragment_184.0550 0.004
fragment_149.0250 0.003
  • Cc1cc(O)c(C=O)c(O)c1 (1)
fragment_227.0750 0.003
fragment_358.0650 0.003
loss_101.0350 0.003
fragment_182.0250 0.003
loss_30.0050 0.003
fragment_403.0650 0.003
fragment_284.0650 0.003
loss_116.9850 0.003
fragment_135.0150 0.003
loss_190.0050 0.003
loss_163.0250 0.002
fragment_329.0650 0.002
  • COc1cc(C)c2C(=O)Oc3c(ccc(O)c3CO)Oc2c1C=O (1)
loss_104.0150 0.002
fragment_167.0450 0.002
loss_131.9650 0.002
loss_160.0050 0.002
loss_73.9950 0.002
loss_190.0150 0.002
fragment_211.0350 0.002
fragment_138.0550 0.001
fragment_171.0750 0.001
loss_111.9850 0.001
fragment_137.0450 0.001
fragment_91.9850 0.001
fragment_71.0150 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 16 100 100 0
Organooxygen compound 16 100 91.8 8.2
Organic nitrogen compound 5 31.3 31.7 0.5
Organonitrogen compound 3 18.8 30.9 12.1
Carbonyl group 2 12.5 20.5 8.0
Organoheterocyclic compound 2 12.5 14.6 2.1
Azacycle 2 12.5 14.0 1.5
Alcohol 1 6.3 12.0 5.8
Organopnictogen compound 1 6.3 24.8 18.5
Aromatic heteropolycyclic compound 1 6.3 15.4 9.2

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 spectra Precursor Mass Parent mass Annotation Probability Overlap Score
LDB_47_Constictic acid 803.1096 804.1169 None 0.986 0.466
LDB_200_Constictic acid 401.0509 402.0582 None 0.970 0.543
LDB_407_Constictic acid 401.0509 402.0582 None 0.941 0.588
LDB_333_Constictic acid 433.0771 434.0844 None 0.928 0.595
LDB_155_Isoevernic acid 363.1080 364.1153 None 0.815 0.162
LDB_719_Parietin 283.0600 284.0673 None 0.810 0.167
LDB_394_Constictic acid 433.0771 434.0844 None 0.802 0.456
LDB_793_Isoevernic acid 181.0491 182.0564 None 0.492 0.143
LDB_315_b-Orcinolcarboxylic acid 181.0501 182.0574 None 0.457 0.122
LDB_311_Isoevernic acid 181.0501 182.0574 None 0.449 0.151
LDB_316_Emodic acid 299.0192 300.0265 None 0.398 0.047
LDB_175_b-Orcinolcarboxylic acid 385.0899 386.0972 None 0.347 0.118
LDB_41_Isoevernic acid 217.0268 218.0341 None 0.309 0.149
LDB_124_Squamatic acid 389.0873 390.0946 None 0.191 0.139
LDB_51_Barbatic acid 359.1131 360.1204 None 0.114 0.108
LDB_335_Barbatic acid 741.2159 742.2232 None 0.077 0.102

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.