Mass2Motif: motif_27

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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, 2 classes: 66.7% Depsidones, 33.3% Diphenylethers

Short Annotation: 6 spectra, 3 molecules, 2 classes: 66.7% Depsidones, 33.3% Diphenylethers

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 0.922109340094167. 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_383.1550 0.154
  • CCCCCC(=O)Cc1cc(cc2Oc3c(C)cc(O)cc3OC(=O)c12)OC (3)
fragment_525.2150 0.060
  • CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(O)(CCCCC)OC3=O (2)
loss_60.0150 0.046
  • C=O.CO (1)
fragment_315.1650 0.045
fragment_411.1750 0.040
loss_61.9950 0.040
loss_142.0650 0.040
  • CCCCCC(O)OC=O (1)
loss_104.0050 0.036
fragment_368.1250 0.036
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (4)
fragment_312.0650 0.029
loss_102.9950 0.029
fragment_356.0550 0.028
fragment_285.1150 0.028
  • cc1cOc2cccc(CC(=O)CCCCC)c2C(=O)O1 (4)
fragment_481.2250 0.027
  • CCCCCC(=O)Cc1cc(cc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)CCCCC)OC (4)
fragment_367.1150 0.025
  • CCCCCC(=O)Cc1cc(cc2Oc3ccc(O)cc3OC(=O)c12)OC (3)
fragment_412.1850 0.023
loss_60.9950 0.023
fragment_300.1350 0.019
  • cc1cOc2cc(cc(CC(=O)CCCCC)c2CO1)OC (3)
loss_157.0850 0.014
  • CCCCCC(C)(O)OC=O (2)
fragment_285.0750 0.014
  • COc1cc(C)c2C(=O)Oc3cc(O)cc(C)c3Oc2c1 (2)
fragment_219.1050 0.012
  • CCCCCC(=O)Cc1cc(O)cc(O)c1 (4)
fragment_221.0850 0.012
  • CCCCCc1cc(O)cc(O)c1C(=O)O (1)
fragment_437.2350 0.010
  • CCCCCC(=O)Cc1cccc(c1)Oc1ccc(O)c2C(=O)OC(CCCCC)Cc12 (3)
fragment_298.1250 0.010
  • cc1cOc2cc(cc(CC(=O)CCCCC)c2CO1)OC (3)
fragment_226.0650 0.009
  • CCCCCC1Cc2cc(O)ccc2C(=O)O1 (4)
loss_158.0950 0.009
  • CCCCCC(C)(O)OC=O (1)
fragment_465.1950 0.009
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC (2)
fragment_165.0150 0.006
  • COc1ccc(C(=O)O)c(O)c1 (3)
loss_130.9950 0.005
  • C=O.CC(=O)O.O=CO (1)
fragment_284.0650 0.005
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)cc3Oc12 (1)
fragment_207.1050 0.005
  • CCCCCc1cc(O)ccc1C(=O)O (1)
fragment_466.2050 0.004
  • CCCCCC(=O)Cc1cccc2Oc3c(cc(O)cc3OC(=O)c12)CC(O)(O)CCCCC (3)
loss_59.9050 0.004
fragment_355.1650 0.004
loss_174.9950 0.004
fragment_240.0750 0.004
loss_59.9850 0.003
fragment_413.1950 0.003
fragment_327.1350 0.003
loss_146.0450 0.003
fragment_221.9750 0.003
fragment_383.1750 0.003
loss_89.9950 0.003
fragment_463.2150 0.003
  • CCCCCC(=O)Cc1cccc2Oc3c(ccc4C(=O)OC(CCCCC)Cc43)OC(=O)c12 (1)
fragment_123.0050 0.003
loss_132.0050 0.003
  • C=O.CC(=O)O.O=CO (1)
fragment_385.2050 0.002
  • CCCCCc1cc(O)cc(O)c1Oc1cc(cc(c1)C(O)CCCC)OC (1)
fragment_217.0850 0.002
  • CCCC(=O)Cc1cc(ccc1C=O)OC (2)
loss_59.0150 0.002
  • C=O.CO (2)
fragment_256.0650 0.002
loss_158.9950 0.002
fragment_91.9850 0.002
fragment_213.0950 0.002
  • CCCCCC(=O)Cc1ccccc1C=O (2)
fragment_137.0250 0.001
  • CCC1(O)CccC(=O)O1 (1)
fragment_202.0650 0.001
  • CCC(=O)Cc1cc(ccc1C=O)OC (1)
fragment_328.1250 0.001
fragment_239.0950 0.001
  • CCCCCc1c(O)c(O)cc(O)c1C(=O)O (1)
loss_145.0550 0.001
loss_161.0550 0.001
fragment_312.1250 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 91.8 8.2
Organoheterocyclic compound 4 66.7 14.6 52.1
Oxacycle 4 66.7 13.8 52.8
Benzenoid 4 66.7 27.2 39.5
1-hydroxy-2-unsubstituted benzenoid 4 66.7 2.5 64.2
Alcohol 3 50 12.0 38.0
Aromatic heteropolycyclic compound 3 50 15.4 34.6
Phenol 3 50 1.0 49.0
1-hydroxy-4-unsubstituted benzenoid 2 33.3 0.6 32.7
Secondary alcohol 1 16.7 6.1 10.5
Carbonyl group 1 16.7 20.5 3.8
Azacycle 1 16.7 14.0 2.7
Organic nitrogen compound 1 16.7 31.7 15.1
Organopnictogen compound 1 16.7 24.8 8.1
Organonitrogen compound 1 16.7 30.9 14.2
Vinylogous acid 1 16.7 0.4 16.3
Chromone 1 16.7 0.4 16.3
1-benzopyran 1 16.7 0.7 15.9

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_207_Alpha-collatolic acid 1051.4327 1052.4400 None 1.000 0.481
LDB_113_Alpha-collatolic acid 1073.4147 1074.4219 None 1.000 0.479
LDB_798_Lobariolcarboxylic acid (Lobarin) 473.1762 474.1835 None 0.987 0.172
LDB_334_Alpha-collatolic acid 525.2125 526.2198 None 0.962 0.526
LDB_478_Physodalic acid 415.0665 416.0738 None 0.604 0.199
LDB_363_Alpha-collatolic acid 525.2125 526.2198 None 0.244 0.286

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.