Mass2Motif: motif_77

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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: 6 spectra, 4 molecules, 4 classes: 25.0% Pulvinic Acid Derivatives, 25.0% Dibenzofuranes, 25.0% Depsidones, 25.0% Depsides (Didepsides)

Short Annotation: 6 spectra, 4 molecules, 4 classes: 25.0% Pulvinic Acid Derivatives, 25.0% Dibenzofuranes, 25.0% Depsidones, 25.0% Depsides (Didepsides)

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 0.9378432901275521. 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_240.0850 0.067
  • ccc1OC(=O)c2c(C)ccc(C)c2Oc1cC (2)
loss_135.0250 0.067
fragment_343.0850 0.055
  • COc1cc(C)c2c(c1C)Oc1c(cc(O)c(C(=O)O)c1C)OC2=O (3)
  • CC(=O)C1C(=O)C2(C)c3c(O)c(C)c(O)c(C(C)=O)c3OC2CC=1O (1)
  • CCCCCc1cc(cc(OC)c1C(=O)O)OC(=O)cc(O)ccO (1)
fragment_255.1050 0.041
  • COc1cc(C)cc(Oc2ccc(O)cc2C)c1C (3)
fragment_299.0950 0.035
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1C (3)
  • COC12CC(O)=CC(=O)C1(C)c1cc(C)cc(C(C)=O)c1O2 (1)
loss_171.0750 0.034
fragment_275.0050 0.034
fragment_263.0850 0.034
fragment_240.0750 0.034
  • ccc1OC(=O)c2c(C)ccc(C)c2Oc1cC (1)
loss_149.0050 0.034
fragment_197.0650 0.030
loss_170.0850 0.027
fragment_264.0750 0.027
loss_170.0450 0.026
fragment_264.1150 0.026
fragment_273.0050 0.022
  • CCCCCc1c(Cl)c(O)c(Cl)c(O)c1C=O (1)
fragment_117.0450 0.022
fragment_257.0850 0.021
  • cc1OC(=O)c2c(C)cc(OC)c(C)c2Oc1cC (3)
loss_172.0750 0.018
fragment_262.0950 0.018
loss_178.0450 0.016
fragment_293.0150 0.015
loss_192.0250 0.015
fragment_118.0350 0.014
loss_133.9850 0.013
fragment_211.0750 0.013
loss_89.9950 0.010
loss_134.0650 0.010
fragment_300.0950 0.010
fragment_192.0950 0.009
loss_133.0450 0.009
fragment_242.0550 0.009
  • Ccc1cOC(=O)c2c(C)cc(OC)c(C)c2O1 (2)
loss_118.0250 0.009
fragment_291.0150 0.008
  • CCCCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O (1)
fragment_274.0150 0.008
fragment_138.0350 0.008
fragment_191.0850 0.008
loss_178.0150 0.007
loss_193.0850 0.006
fragment_182.0250 0.006
  • Cc1c(O)c(O)cc(O)c1C(=O)O (1)
loss_132.0050 0.006
loss_164.0250 0.006
fragment_301.0750 0.006
  • CC(=O)c1c(O)c(C)c(O)c2c1OC1CC(O)=CC(=O)C21C (1)
loss_133.0850 0.005
fragment_242.0650 0.004
fragment_216.0750 0.004
  • CccOc1c(C)c(cc(C)c1C=O)OC (1)
loss_159.0250 0.004
loss_147.0250 0.004
fragment_291.7150 0.004
fragment_357.1550 0.003
loss_77.0050 0.003
fragment_173.0550 0.003
loss_76.0150 0.002
  • COC=O.O (1)
fragment_284.0650 0.002
  • Cc1cc(O)cc2OC(=O)c3c(C)cc(O)c(C)c3Oc12 (1)
loss_91.0350 0.002
fragment_137.0250 0.002
  • Cc1cc(O)cc(O)c1O (2)
fragment_358.1450 0.002
  • CC(C)CCNC(=O)C(=C1C=C(C(=O)O1)c1ccccc1)c1ccccc1 (1)
fragment_343.1650 0.001
fragment_325.0750 0.001
  • COc1cc(C)c2C(=O)Oc3ccc(C(=O)O)c(C)c3Oc2c1C (1)
loss_45.9250 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 6 100 100 0
Organooxygen compound 6 100 91.8 8.2
Benzenoid 4 66.7 27.2 39.5
Aromatic heteropolycyclic compound 2 33.3 15.4 17.9
Organoheterocyclic compound 1 16.7 14.6 2.1
Organic nitrogen compound 1 16.7 31.7 15.1
Organopnictogen compound 1 16.7 24.8 8.1
Organonitrogen compound 1 16.7 30.9 14.2
Alcohol 1 16.7 12.0 4.7

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_568_Epanorin 434.1604 435.1677 None 1.000 0.302
LDB_613_"N_3,5-Dichloro-2-O-methylanziaic acid" 511.1232 512.1305 None 1.000 0.150
LDB_548_Notatic acid 389.0873 390.0946 None 0.892 0.372
LDB_57_Notatic acid 375.1080 376.1153 None 0.840 0.356
LDB_429_Notatic acid 375.1080 376.1153 None 0.779 0.391
LDB_564_Pseudoplacodiolic acid 773.2058 774.2131 None 0.203 0.091

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.