Mass2Motif: motif_38

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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: 8 spectra, 6 molecules, 3 classes: 66.7% Chromanes and Chromones, 16.7% Depsones, 16.7% Depsidones

Short Annotation: 8 spectra, 6 molecules, 3 classes: 66.7% Chromanes and Chromones, 16.7% Depsones, 16.7% 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 0.9095763864876397. 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_205.0450 0.206
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (3)
fragment_204.0450 0.070
  • Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 (2)
  • Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 (1)
fragment_429.2250 0.069
fragment_267.1050 0.058
fragment_355.0250 0.041
loss_60.0350 0.041
fragment_451.1250 0.036
  • CC(=O)OCC1OC(Oc2cc3oc(C)cc(=O)c3c(O)c2C)C(OC(C)=O)C(O)C1O (2)
loss_104.0050 0.035
loss_191.0950 0.024
fragment_282.1250 0.024
fragment_409.1150 0.018
  • CC(=O)OCC1OC(Oc2cc3oc(C)cc(=O)c3c(O)c2C)C(O)C(O)C1O (1)
fragment_75.0050 0.017
fragment_206.0550 0.014
fragment_356.0450 0.014
loss_45.9950 0.013
fragment_91.9850 0.013
fragment_338.1850 0.012
  • CCCCCC1=CCC=C(OC)C12C(=O)Oc1cccc(CCC)c12 (2)
loss_192.0950 0.010
fragment_281.1150 0.010
  • CCCCCC1=CC(=O)C=CC12C(=O)Oc1ccccc12 (2)
loss_131.9950 0.010
loss_103.0050 0.009
fragment_312.0550 0.009
fragment_283.0550 0.009
fragment_397.2050 0.007
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cc(O)cc(CCCCC)c12 (2)
fragment_339.1950 0.007
  • C=C(CCCCC)C1(COC)C(=O)Oc2cccc(CCCCC)c21 (1)
loss_135.0250 0.007
fragment_410.1050 0.007
loss_175.9850 0.007
fragment_239.0650 0.007
fragment_97.0250 0.006
fragment_287.2050 0.006
  • CCCCCccC1C(=CC(=O)C=C1OC)CCCCC (2)
loss_186.0150 0.006
fragment_65.0050 0.005
loss_135.0350 0.005
loss_134.0150 0.005
fragment_353.2150 0.004
  • CCCCCC1=CC(=O)C=C(OC)C1c1ccc(O)cc1CCCCC (2)
fragment_429.3250 0.003
loss_43.8950 0.003
fragment_497.1350 0.003
fragment_210.0350 0.003
loss_130.9950 0.003
fragment_284.0650 0.003
loss_174.0050 0.003
fragment_241.0450 0.003
fragment_429.4350 0.002
loss_43.7850 0.002
loss_134.0250 0.002
fragment_60.9950 0.002
fragment_149.7650 0.002
fragment_163.0050 0.002
fragment_97.9950 0.002
fragment_175.1450 0.002
loss_41.0050 0.002
fragment_494.1350 0.002
loss_102.0250 0.002
fragment_433.1150 0.002
fragment_391.1050 0.002
  • CC(=O)OCC1OC(CC(O)C1O)Oc1cc2oc(C)cc(=O)c2c(O)c1C (1)
fragment_357.0450 0.002
loss_58.0150 0.002
fragment_239.1050 0.001
fragment_253.1250 0.001
loss_43.9850 0.001
  • O=CO (2)
fragment_434.1150 0.001
loss_101.0150 0.001
fragment_203.0450 0.001
loss_78.0250 0.001
fragment_97.0350 0.001
fragment_349.0850 0.001
fragment_148.9950 0.001
fragment_71.5150 0.001
fragment_493.1350 0.001
  • CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(C)oc3c2C)C(O)C(OC(C)=O)C1OC(C)=O (1)
loss_106.0250 0.001
loss_42.0050 0.001
fragment_75.0150 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 8 100 100 0
Organooxygen compound 8 100 91.8 8.2
Organic nitrogen compound 4 50 31.7 18.3
Organonitrogen compound 4 50 30.9 19.1
Benzenoid 3 37.5 27.2 10.3
Organopnictogen compound 3 37.5 24.8 12.7
Heteroaromatic compound 2 25 5.3 19.7
Aromatic heteropolycyclic compound 2 25 15.4 9.6
Organoheterocyclic compound 2 25 14.6 10.4
Oxacycle 2 25 13.8 11.2

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_599_Acetylloboridin 535.1378 536.1450 None 1.000 0.308
LDB_245_Roccellin 949.2614 950.2687 None 1.000 0.348
LDB_269_Eugenitol 411.1080 412.1153 None 0.976 0.206
LDB_749_Mollin 455.1080 456.1153 None 0.874 0.323
LDB_61_Picrolichenic acid 473.2175 474.2248 None 0.853 0.297
LDB_352_Roccellin 497.1295 498.1368 None 0.822 0.325
LDB_626_Physodalic acid 415.0567 416.0639 None 0.768 0.198
LDB_509_Picrolichenic acid 473.2175 474.2248 None 0.738 0.268

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.