Mass2Motif: motif_61

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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, 4 molecules, 4 classes: 25.0% Depsones, 25.0% N-Containing Compounds, 25.0% Quinones, 25.0% Depsidones

Short Annotation: 8 spectra, 4 molecules, 4 classes: 25.0% Depsones, 25.0% N-Containing Compounds, 25.0% Quinones, 25.0% 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 0.9620917829051119. 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_62.0050 0.092
  • O.O=CO (3)
fragment_366.1850 0.073
  • CCCCCC1=CC(=O)C=CC12C(=O)Oc1cc(O)cc(CCCCC)c12 (5)
loss_77.0250 0.054
  • CO.O=CO (2)
fragment_413.2350 0.054
  • CCCCCC1=CC(=O)C=C(OC)C1(C=O)c1ccc(O)c(C=O)c1CCCCC (2)
fragment_381.2050 0.046
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cccc(CCCCC)c12 (4)
fragment_443.2050 0.037
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12 (3)
  • CCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 (1)
fragment_457.2250 0.029
loss_132.0750 0.027
  • CCCCC.O.O=CO (3)
fragment_325.0050 0.027
loss_28.0250 0.027
fragment_267.1150 0.027
fragment_311.1250 0.024
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1ccccc12 (4)
loss_133.0850 0.017
  • CCCCC.O.O=CO (1)
loss_76.0150 0.016
fragment_310.1150 0.016
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1ccccc12 (2)
fragment_343.1550 0.013
  • CCCCCc1cc(O)cc2OC(=O)C3(C(C)=CC(=O)C=C3OC)c12 (2)
fragment_367.1850 0.012
fragment_152.0850 0.012
  • CCCC=CC(=O)C=COC (2)
fragment_151.0750 0.011
  • CCCC=CC(=O)C=COC (5)
fragment_297.0150 0.011
loss_56.0150 0.011
fragment_399.2150 0.011
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1cc(O)cc(CCCCC)c12 (3)
  • CCCCCc1cc(O)cc2OC(=O)c3c(cc(cc3Oc12)OC)CCCCC (1)
loss_190.1550 0.011
  • CCCC.CCCCC.O.O=CO (1)
fragment_355.1450 0.011
loss_156.0950 0.010
fragment_384.1950 0.010
  • CCCCCC1=CC(=O)C=C(O)C12C(=O)Oc1cc(O)cc(CCCCC)c12 (3)
loss_60.9950 0.010
fragment_382.2150 0.010
fragment_253.0450 0.010
  • COC1=CC(=O)C=CC12C(=O)Oc1cccc(C)c12 (2)
loss_59.0150 0.009
  • C.O=CO (2)
fragment_310.1250 0.009
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1ccccc12 (1)
loss_74.0150 0.006
fragment_279.0050 0.006
fragment_269.0250 0.006
loss_84.0050 0.006
fragment_217.0850 0.005
  • CCCCCc1cc(O)cc2OC(=O)Cc12 (1)
  • CCCCCc1cc(ccc1C=O)OC=O (1)
fragment_250.9650 0.005
loss_102.0650 0.005
fragment_255.0650 0.005
  • COC1=CC(=O)C=CC12C(=O)Oc1cccc(C)c12 (2)
loss_109.0450 0.005
fragment_221.1150 0.005
  • CCCCCC1=CC(=O)C=C(OC)C1C=O (3)
  • CCCCCc1cc(ccc1C(=O)O)OC (1)
fragment_241.0850 0.005
  • CCCCCc1cccc2OC(=O)C(COC)c12 (2)
fragment_227.0650 0.004
  • CCCCCc1c(C=O)ccc2OC(=O)Cc21 (2)
fragment_163.0750 0.004
  • CCCCCC=CC(=O)C=CO (2)
fragment_241.0550 0.004
loss_111.9750 0.004
fragment_208.1450 0.004
  • CCCCCC1=CC(=O)C=C(OC)C1C (1)
fragment_253.0550 0.004
fragment_137.0550 0.004
  • CCC=CC(=O)C=COC (3)
loss_132.0850 0.004
fragment_245.0850 0.004
  • CCCCCc1c(C=O)c(O)cc2OC(=O)Cc21 (2)
fragment_301.1450 0.004
  • C=C(CCCCC)C1C(=O)Oc2ccc(C(=O)O)c(CC)c21 (2)
fragment_135.0850 0.004
  • cc(C=O)cCCCCC (1)
fragment_229.0850 0.003
  • CCCCCc1c(C=O)ccc2OC(=O)Cc21 (2)
fragment_327.1250 0.003
  • CCCCCc1cc(O)cc2OC(=O)C3(C=CC(=O)C=C3OC)c12 (1)
fragment_284.1350 0.003
fragment_425.1950 0.003
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1ccc(C(=O)O)c(CCCCC)c12 (3)
  • CCCCCc1cc(cc2Oc3c(ccc(C(=O)O)c3CCCCC)OC(=O)c12)OC (1)
loss_188.1450 0.003
  • CCCC.CCCCC.O.O=CO (1)
fragment_205.0850 0.003
  • CCCCCc1cccc(O)c1C(=O)O (1)
fragment_209.1550 0.003
fragment_139.0750 0.003
  • CCC=CC(=O)C=COC (2)
loss_46.0250 0.003
fragment_306.9950 0.003
fragment_249.1050 0.003
fragment_283.1350 0.003
  • CCCCCC1=CC(=O)C=CC12C(=O)Oc1ccccc12 (2)
loss_164.1050 0.003
loss_148.1150 0.003
loss_174.0850 0.003
fragment_273.0750 0.003
  • COC1=CC(=O)C=CC12C(=O)Oc1cc(O)cc(C)c12 (1)
fragment_309.1150 0.003
  • CCCCCC1=CC(=O)C=C(OC)C12C(=O)Oc1ccccc12 (2)
fragment_312.1350 0.003
loss_131.0750 0.003
fragment_223.0150 0.002
loss_130.0150 0.002
fragment_387.1450 0.002
  • CCCCCc1c(C(=O)O)c(O)cc2OC(=O)C3(C(C)=CC(=O)C=C3OC)c21 (1)
loss_88.0850 0.002
fragment_254.0650 0.002
loss_189.1450 0.002
fragment_159.0850 0.002
  • CCCCCC1=CC(=O)C=CC1 (2)
loss_175.0650 0.002
fragment_336.1650 0.002
fragment_363.1750 0.002
loss_160.0750 0.002
  • CCCCC.CO.O.O=CO (1)
fragment_329.1350 0.002
  • CCCCCc1cc(O)cc2OC(=O)C3(C=CC(=O)C=C3OC)c12 (1)
  • CCCCCc1cc(O)cc2OC(=O)c3ccc(cc3Oc12)OC (1)
loss_114.0650 0.002
  • CCCCC.O=CO (1)
fragment_405.1550 0.002
loss_70.0750 0.002
loss_134.0950 0.002
  • CCCCC.O.O=CO (1)
fragment_91.9750 0.002
loss_94.0250 0.002
loss_139.9950 0.002
fragment_213.0350 0.002
loss_165.1150 0.002
loss_50.0350 0.002
loss_188.1250 0.002
fragment_255.0850 0.002
fragment_250.0850 0.002
fragment_131.0850 0.001
loss_18.0250 0.001
fragment_335.0050 0.001
fragment_96.2850 0.001
fragment_69.0750 0.001
  • C=CCCC (2)
fragment_71.0850 0.001
  • CCCCC (2)
fragment_195.0550 0.001
loss_157.9750 0.001
fragment_69.9550 0.001
fragment_79.0550 0.001
  • C=CCCCC (1)
loss_109.0550 0.001
loss_32.0250 0.001
loss_132.0650 0.001
fragment_379.1750 0.001
fragment_91.0550 0.001
  • Cc1ccccc1 (1)

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 95.7 4.3
Benzenoid 5 62.5 22.0 40.5
Aromatic heteropolycyclic compound 5 62.5 10.3 52.2
Organoheterocyclic compound 4 50 15.0 35.0
Organic nitrogen compound 4 50 18.5 31.5
Organonitrogen compound 4 50 18.9 31.1
Azacycle 3 37.5 9.1 28.4
Heteroaromatic compound 2 25 5.4 19.6
Oxacycle 2 25 18.7 6.3
Organopnictogen compound 1 12.5 14.1 1.6
1-hydroxy-2-unsubstituted benzenoid 1 12.5 3.5 9.0
Phenol 1 12.5 1.2 11.3
1-hydroxy-4-unsubstituted benzenoid 1 12.5 1.7 10.8
Alcohol 1 12.5 15.8 3.3

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_659_Picrolichenic acid 443.2070 442.1997 None 1.000 0.459
LDB_94_Thelephoric acid 353.0280 352.0207 None 1.000 0.138
LDB_144_Picrolichenic acid 885.4061 884.3989 None 1.000 0.280
LDB_191_Picrolichenic acid 443.2070 442.1997 None 0.970 0.464
LDB_745_Roccanin 511.2321 510.2248 None 0.923 0.081
LDB_505_Picrolichenic acid 475.2332 474.2259 None 0.921 0.451
LDB_100_Picrolichenic acid 475.2332 474.2259 None 0.895 0.481
LDB_616_Colensoic acid 475.2332 474.2259 None 0.096 0.079

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.