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: 6 spectra, 3 molecules, 1 class: 100.0% Pulvinic Acid Derivatives

Short Annotation: 6 spectra, 3 molecules, 1 class: 100.0% Pulvinic Acid Derivatives

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 0.9711629490062001. 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_116.0150 0.112
fragment_207.0850 0.105
loss_60.0250 0.089
  • COC=O (3)
fragment_263.0750 0.063
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (4)
loss_88.0150 0.055
  • C=O.COC=O (2)
  • CO.COC=O (1)
fragment_235.0750 0.047
  • O=C(Cc1ccccc1)OC=Cc1ccccc1 (3)
  • OC(=Cc1ccccc1)C(O)=Cc1ccccc1 (2)
fragment_178.0750 0.046
loss_145.0150 0.044
loss_118.0450 0.043
  • OC=Cc1ccccc1 (1)
loss_32.0250 0.034
  • CO (3)
fragment_291.0650 0.033
  • O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1 (2)
  • O=CC(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (2)
fragment_205.0450 0.027
loss_30.9850 0.027
fragment_323.0950 0.027
fragment_263.0650 0.023
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (1)
fragment_205.0550 0.022
  • COC(=O)C(=COC=O)c1ccccc1 (1)
fragment_179.0850 0.021
loss_144.0050 0.019
loss_178.0650 0.019
  • COC(=O)C(=CO)c1ccccc1 (1)
  • COC=C(C(=O)O)c1ccccc1 (1)
fragment_89.0350 0.016
  • Cc1ccccc1 (4)
loss_91.0050 0.011
fragment_279.1050 0.011
  • COC(=O)C(=CC(O)=Cc1ccccc1)c1ccccc1 (1)
  • COc1ccccc1C=C1C=C(C(=O)O1)c1ccccc1 (1)
fragment_145.0250 0.010
  • C=C(C(=O)O)c1ccccc1 (2)
  • O=CC(=CO)c1ccccc1 (1)
fragment_145.0350 0.009
loss_146.9950 0.009
loss_149.0250 0.006
fragment_117.0350 0.006
  • O=CCc1ccccc1 (2)
  • OC=Cc1ccccc1 (2)
loss_43.9950 0.005
  • O=CO (1)
fragment_177.0550 0.004
loss_43.9850 0.004
fragment_121.0650 0.004
  • OC=Cc1ccccc1 (3)
loss_118.9950 0.003
loss_146.0350 0.003
loss_175.9950 0.003
loss_63.0050 0.002
loss_106.0250 0.002
  • COC=O.O=CO (1)
fragment_217.0650 0.002
  • OC(C=Cc1ccccc1)=Cc1ccccc1 (1)
loss_174.9850 0.002
fragment_245.0650 0.002
  • O=C1OC(=Cc2ccccc2)C=C1c1ccccc1 (2)
fragment_89.0450 0.001
loss_74.9750 0.001
loss_177.0150 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 95.7 4.3
Benzenoid 5 83.3 22.0 61.3
1-hydroxy-2-unsubstituted benzenoid 1 16.7 3.5 13.2
Oxacycle 1 16.7 18.7 2.0
Aromatic heteropolycyclic compound 1 16.7 10.3 6.3

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_702_Vulpinic acid 323.0919 322.0846 None 1.000 0.808
LDB_721_Pulvinic acid dilactone 323.0919 322.0846 None 1.000 0.806
LDB_648_Pulvinic acid dilactone 354.0742 353.0669 None 1.000 0.465
LDB_142_Vulpinic acid 323.0919 322.0846 None 0.994 0.684
LDB_120_Pulvinic acid dilactone 323.0919 322.0846 None 0.836 0.647
LDB_534_Leprapinic acid methyl ether 367.1182 366.1109 None 0.195 0.357

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.