Mass2Motif: motif_66

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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, 1 molecule, 1 class: 100.0% Depsidones

Short Annotation: 6 spectra, 1 molecule, 1 class: 100.0% 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 0.9611292935852105. 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_509.2150 0.132
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)c4C(=O)OC(CCCCC)Cc34)OC(=O)c12)OC (6)
fragment_411.1450 0.122
  • CCCCCC1Cc2c3Oc4cc(cc(C)c4C(=O)Oc3cc(O)c2C(=O)O1)OC (6)
fragment_467.2050 0.114
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC (6)
fragment_527.2250 0.072
  • CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(O)(CCCCC)OC3=O (4)
fragment_71.0850 0.041
  • CCCCC (3)
loss_116.0850 0.040
  • CCCCCC=O.O (2)
fragment_369.1350 0.035
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (6)
fragment_99.0850 0.030
  • CCCCCC=O (5)
loss_148.1150 0.027
fragment_313.0750 0.027
  • COc1cc(C)c2C(=O)Oc3cc(O)c(C=O)c(C)c3Oc2c1 (5)
fragment_393.1350 0.022
  • CCCCCC1Cc2c(ccc3OC(=O)c4c(C)cc(cc4Oc32)OC)C(=O)O1 (6)
loss_133.1150 0.022
fragment_429.1550 0.020
  • CCCCCC1(O)Cc2c3Oc4cc(cc(C)c4C(=O)Oc3cc(O)c2C(=O)O1)OC (5)
fragment_491.2050 0.019
  • CCCCCC(=O)Cc1cc(cc2Oc3c(ccc4C(=O)OC(CCCCC)Cc43)OC(=O)c12)OC (5)
fragment_385.1650 0.019
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC (5)
fragment_383.1450 0.018
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC (4)
fragment_311.0550 0.010
  • COc1cc(C)c2C(=O)Oc3cc(O)c(C=O)c(C)c3Oc2c1 (4)
loss_158.0950 0.009
  • CCCCCC(C)(O)OC=O (2)
loss_50.0350 0.009
fragment_285.0750 0.009
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1 (6)
fragment_368.1250 0.007
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (2)
loss_130.0950 0.007
fragment_465.2250 0.007
  • CCCCCC(=O)Cc1cccc2Oc3c(ccc4C(=O)OC(CCCCC)Cc43)OC(=O)c12 (4)
fragment_315.1650 0.006
loss_134.0950 0.006
  • CCCCCC=O.O.O (2)
loss_175.1250 0.006
fragment_441.2250 0.006
  • CCCCCC(=O)Cc1cc(cc(c1)Oc1ccc(O)c2C(=O)OC(CCC)Cc12)OC (3)
loss_166.1250 0.005
loss_176.1050 0.005
fragment_287.0950 0.005
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1 (4)
loss_151.1250 0.005
fragment_205.0750 0.004
fragment_301.1450 0.004
  • cc1cOc2cc(cc(CC(=O)CCCCC)c2CO1)OC (3)
fragment_177.0550 0.004
  • COc1ccc(C=O)c(c1)CC=O (4)
loss_159.0850 0.004
fragment_383.1550 0.004
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC (1)
loss_161.1050 0.004
fragment_123.0450 0.004
  • COc1cccc(O)c1 (4)
loss_142.0650 0.004
  • CCCCCC(O)OC=O (1)
loss_36.0250 0.004
  • O.O (1)
loss_174.0850 0.004
loss_190.1250 0.003
loss_144.0750 0.003
  • CCCCCC(O)OC=O (1)
loss_115.0950 0.003
fragment_164.0450 0.003
  • COc1cc(C)c(C=O)c(O)c1 (3)
fragment_231.1050 0.003
  • CCCCCC(=O)Cc1cc(O)ccc1C=O (2)
fragment_439.1450 0.003
loss_98.0750 0.003
  • CCCCCC=O (1)
fragment_241.0850 0.002
fragment_315.1550 0.002
loss_194.1150 0.002
fragment_365.1350 0.002
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cccc3OC(=O)c12)OC (1)
loss_144.0850 0.002
fragment_229.0850 0.002
  • CCCCCC(=O)Cc1cc(O)ccc1C=O (2)
loss_79.0250 0.002
fragment_483.2350 0.002
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)CCCCC)OC (1)
fragment_206.0650 0.002
fragment_508.2350 0.002
loss_94.0250 0.002
fragment_526.2450 0.002
fragment_137.0250 0.002
  • CCC1(O)CccC(=O)O1 (3)
loss_85.9950 0.002
  • CC.O.O=CO (1)
fragment_261.1350 0.001
fragment_439.1350 0.001
  • CCCCCC1(O)Cc2c3Oc4cccc(CC(C)=O)c4C(=O)Oc3cc(O)c2C(=O)O1 (1)
loss_62.0050 0.001
  • CO.O.O (1)
fragment_482.2550 0.001
loss_44.9750 0.001
fragment_150.0350 0.001
  • COc1ccc(cc1)C(=O)O (2)
fragment_217.0850 0.001
  • CCCC(=O)Cc1cc(ccc1C=O)OC (2)
fragment_295.0650 0.001
  • COc1cc(C)c2C(=O)Oc3ccc(C=O)c(C)c3Oc2c1 (1)
fragment_298.0450 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
Carbonyl group 4 66.7 20 46.7
Oxacycle 3 50 18.7 31.3
Carboxylic acid ester 1 16.7 3.5 13.2
Alcohol 1 16.7 15.8 0.8
Organoheterocyclic compound 1 16.7 15.0 1.6

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_322_Alpha-collatolic acid 1053.4484 1052.4411 None 1.000 0.702
LDB_153_Alpha-collatolic acid 1070.4749 1069.4676 None 1.000 0.682
LDB_369_Alpha-collatolic acid 559.2543 558.2470 None 0.893 0.770
LDB_642_Alpha-collatolic acid 527.2281 526.2208 None 0.753 0.708
LDB_459_Alpha-collatolic acid 544.2547 543.2474 None 0.738 0.757
LDB_197_Alpha-collatolic acid 527.2281 526.2208 None 0.736 0.705

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.