Mass2Motif: motif_84

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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: 27 spectra, 11 molecules, 4 classes: 72.7% Depsides (Didepsides), 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Depsidones, 9.1% Xanthones and bis-Xanthones

Short Annotation: Olivetolic acid moiety in Depsides

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 0.9385944848476385. 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_223.0950 0.310
  • CCCCCc1cc(O)cc(O)c1C(=O)O (22)
  • CCCCCc1c(O)ccc(O)c1C(=O)O (1)
fragment_205.0850 0.177
  • CCCCCc1cccc(O)c1C(=O)O (18)
fragment_179.1050 0.156
  • CCCCCc1cc(O)cc(O)c1 (13)
fragment_224.1050 0.029
fragment_258.9850 0.014
loss_145.9550 0.014
loss_166.1050 0.014
fragment_205.0150 0.014
  • Cc1c(C=O)c(O)c(C=O)c(O)c1C=O (1)
fragment_457.1850 0.012
  • CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCC)cc(O)c1C(=O)O (2)
  • CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC(=O)CC)cc(O)c1C(=O)O (2)
fragment_161.0950 0.010
  • CCCCCc1cccc(O)c1 (4)
fragment_137.0950 0.010
  • ccCC(=O)CCCCC (2)
  • cc(O)ccCCCCC (2)
fragment_180.1150 0.010
  • cc(O)c(C=O)c(c)CCCCC (1)
loss_173.9450 0.008
fragment_230.9850 0.008
fragment_266.9650 0.007
  • cc(C)c1coc2c(Cl)c(O)c(Cl)cc2c1=O (1)
loss_137.9750 0.007
fragment_135.1150 0.007
  • cccccCCCCC (5)
loss_109.9750 0.006
fragment_294.9550 0.006
  • O=c1c2cccc(Cl)c2oc2c(Cl)c(O)cc(O)c12 (1)
fragment_206.0950 0.006
  • CCCCCc1cccc(O)c1C(=O)O (1)
fragment_703.2750 0.006
fragment_323.9550 0.006
  • Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12 (1)
loss_80.9750 0.006
fragment_206.0850 0.005
loss_64.0350 0.005
fragment_340.9050 0.005
fragment_268.9550 0.004
loss_135.9750 0.004
fragment_91.0150 0.004
  • Oc1ccccc1 (1)
fragment_231.9950 0.004
loss_172.9450 0.004
loss_78.9750 0.004
fragment_325.9550 0.004
fragment_469.1850 0.004
fragment_150.0550 0.003
fragment_203.0050 0.003
loss_168.1150 0.003
fragment_182.9850 0.003
fragment_180.0950 0.002
fragment_195.0050 0.002
fragment_369.2050 0.002
  • ccc(ccCCCCC)OC(=O)c1ccc(cc1CCC(=O)CC)OC (4)
  • ccc(ccCCCCC)OC(=O)c1ccc(cc1CC(=O)CCC)OC (3)
fragment_202.9950 0.002
  • cc1coc2c(Cl)ccc(C)c2c1=O (1)
fragment_80.9250 0.002
loss_165.0950 0.002
fragment_206.0150 0.002
fragment_161.1750 0.002
fragment_167.0150 0.002
loss_194.0950 0.002
  • COc1cc(C)c(C)c(OC=O)c1C (1)
fragment_177.0150 0.002
  • Cc1cc(O)c(C=O)c(O)c1C=O (1)
fragment_675.2750 0.002
fragment_233.0850 0.002
  • CCCC(=O)Cc1cc(cc(O)c1C=O)OC (3)
  • CCCCCC(=O)Cc1cc(O)c(O)c(O)c1 (1)
fragment_223.1550 0.002
fragment_299.1650 0.001
fragment_451.1750 0.001
fragment_137.1150 0.001
fragment_135.0050 0.001
  • O=Cc1ccc(O)cc1O (1)
fragment_135.1250 0.001
fragment_138.1050 0.001
fragment_429.1950 0.001
  • CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O (2)
fragment_78.9250 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 27 100 100 0
Organooxygen compound 27 100 91.8 8.2
Oxacycle 12 44.4 13.8 30.6
Organoheterocyclic compound 3 11.1 14.6 3.5
Benzenoid 3 11.1 27.2 16.1
Organonitrogen compound 2 7.4 30.9 23.5
Carbonyl group 2 7.4 20.5 13.1
Azacycle 1 3.7 14.0 10.3
Organic nitrogen compound 1 3.7 31.7 28.0
Organopnictogen compound 1 3.7 24.8 21.1
Carboxylic acid ester 1 3.7 3.3 0.4
Aromatic heteropolycyclic compound 1 3.7 15.4 11.7

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_491_Arthothelin 404.9336 405.9409 None 1.000 0.128
LDB_86_Miriquidic acid 937.3623 938.3696 None 1.000 0.700
LDB_65_Glomelliferic acid 937.3623 938.3696 None 1.000 0.703
LDB_808_Anziaic acid 429.1864 430.1937 None 1.000 0.701
LDB_314_Glomelliferic acid 457.1862 458.1935 None 1.000 0.705
LDB_222_Glomelliferic acid 915.3803 916.3876 None 1.000 0.692
LDB_317_Anziaic acid 429.1913 430.1986 None 1.000 0.674
LDB_558_Miriquidic acid 503.1917 504.1990 None 1.000 0.672
LDB_194_Miriquidic acid 915.3803 916.3876 None 1.000 0.682
LDB_253_Olivetolcarboxylic acid 469.1838 470.1911 None 1.000 0.483
LDB_340_Olivetolcarboxylic acid 447.2019 448.2092 None 1.000 0.483
LDB_546_Olivetolcarboxylic acid 469.1838 470.1911 None 1.000 0.488
LDB_21_Anziaic acid 859.3905 860.3978 None 1.000 0.675
LDB_597_Perlatolic acid 443.1995 444.2068 None 0.997 0.688
LDB_721_Miriquidic acid 457.1809 458.1882 None 0.996 0.694
LDB_68_Anziaic acid 881.3724 882.3797 None 0.993 0.682
LDB_381_Glomelliferic acid 457.1862 458.1935 None 0.991 0.674
LDB_133_Miriquidic acid 457.1862 458.1935 None 0.990 0.676
LDB_485_Anziaic acid 429.1913 430.1986 None 0.902 0.688
LDB_633_Nephroarctin 371.1150 372.1222 None 0.879 0.046
LDB_621_Glomelliferic acid 457.1790 458.1863 None 0.874 0.677
LDB_596_Olivetoric acid 471.1939 472.2012 None 0.743 0.508
LDB_63_Olivetoric acid 471.2019 472.2092 None 0.716 0.689
LDB_56_Olivetoric acid 943.4116 944.4189 None 0.647 0.653
LDB_631_Stenosporic acid 415.1708 416.1780 None 0.608 0.648
LDB_434_Thamnolic acid 457.0173 458.0246 None 0.400 0.327
LDB_573_3-Hydroxyphysodic acid 517.2074 518.2147 None 0.373 0.654

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.