Mass2Motif: motif_1

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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: 18 spectra, 11 molecules, 6 classes: 54.5% Depsidones, 9.1% Mycosporines, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Depsides (Didepsides), 9.1% Quinones, 9.1% Pulvinic Acid Derivatives

Short Annotation: 18 spectra, 11 molecules, 6 classes: 54.5% Depsidones, 9.1% Mycosporines, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Depsides (Didepsides), 9.1% Quinones, 9.1% Pulvinic Acid Derivatives

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 0.9643547635697806. 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_43.9950 0.275
  • O=CO (1)
fragment_299.1250 0.107
fragment_249.1150 0.081
  • CCCCCC(=O)Cc1cc(O)cc(O)c1C=O (3)
fragment_491.2050 0.054
fragment_152.0750 0.027
loss_152.0650 0.027
fragment_225.1150 0.021
  • CCCCCc1cc(O)cc(O)c1C(=O)O (3)
loss_194.0850 0.020
fragment_110.0550 0.020
loss_164.1050 0.017
  • C.CO.O=C(O)CCCCO (1)
fragment_140.0350 0.017
  • NC1CC(O)CC(=O)C=1O (1)
fragment_142.0650 0.016
loss_162.0750 0.016
fragment_258.1150 0.016
loss_46.0250 0.016
fragment_174.1050 0.014
loss_130.0350 0.014
loss_178.0650 0.013
fragment_126.0650 0.013
fragment_111.1750 0.013
loss_192.9550 0.013
loss_116.0450 0.010
fragment_188.0850 0.010
fragment_192.0450 0.009
loss_112.0950 0.009
fragment_419.1150 0.008
  • CCCCCC(=O)Cc1cc(O)cc2Oc3c(ccc(C=O)c3CC(C)=O)OC(=O)c12 (2)
loss_116.0850 0.008
fragment_221.1150 0.008
  • CCCCCC(=O)Cc1cc(O)cc(O)c1 (3)
loss_100.0750 0.008
fragment_204.0650 0.008
fragment_161.0550 0.007
  • CCCc1cccc(O)c1C=O (3)
fragment_203.1050 0.007
  • CCCCCC(=O)Cc1cccc(O)c1 (3)
fragment_270.0850 0.007
  • CCCCCC(=O)Cc1cccc2OccOC(=O)c12 (1)
fragment_149.0550 0.006
  • CCc1ccccc1C(=O)O (3)
fragment_123.0450 0.006
  • Cc1cc(O)cc(O)c1 (3)
fragment_234.0850 0.006
loss_70.0450 0.006
fragment_517.1850 0.005
fragment_603.4050 0.004
fragment_495.7950 0.004
fragment_91.9650 0.003
fragment_231.1050 0.003
  • CCCCCC(=O)Cc1cccc(O)c1C=O (3)
loss_142.0650 0.002
loss_85.9950 0.002
  • O.ccC(=O)O (1)
loss_87.9750 0.002
fragment_447.2150 0.002
  • CCCCCC(=O)Cc1cccc2Oc3c(ccc(C)c3CC(=O)CCCCC)OC(=O)c12 (1)
fragment_393.1350 0.001
fragment_449.1950 0.001
  • CCCCCC(=O)Cc1cccc2OC(=O)c3c(cc(O)cc3Oc12)CC(=O)CCCCC (1)
loss_86.0050 0.001
  • C.C=O.O=CO (1)
fragment_491.2750 0.001
loss_43.9250 0.001
fragment_68.9950 0.001
  • O=CccO (3)
fragment_449.1850 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 18 100 100 0
Organooxygen compound 16 88.9 95.7 6.8
Alcohol 4 22.2 15.8 6.4
Oxacycle 4 22.2 18.7 3.6
Benzenoid 4 22.2 22.0 0.2
Organoheterocyclic compound 3 16.7 15.0 1.6
Carbonyl group 2 11.1 20 8.9
Secondary alcohol 2 11.1 7.7 3.5
Aromatic heteropolycyclic compound 2 11.1 10.3 0.8
Azacycle 1 5.6 9.1 3.6
Organic nitrogen compound 1 5.6 18.5 13.0
Organopnictogen compound 1 5.6 14.1 8.5
Organonitrogen compound 1 5.6 18.9 13.4
Oxane 1 5.6 2.7 2.9
O-glycosyl compound 1 5.6 1.3 4.2
Polyol 1 5.6 3.0 2.6
Heteroaromatic compound 1 5.6 5.4 0.2

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_70_Mycosporine glutamicol 304.1373 303.1301 None 1.000 0.343
LDB_13_"2,4-Di-O-methylolivetonide" 575.2621 574.2548 None 1.000 0.107
LDB_164_"2,4-Di-O-methylolivetonide" 575.2621 574.2548 None 1.000 0.107
LDB_555_"2,4-Di-O-methylolivetonide" 575.2621 574.2548 None 0.995 0.107
LDB_224_Alpha-Alectoronic acid 535.1944 534.1871 None 0.971 0.373
LDB_490_Alpha-Alectoronic acid 535.1944 534.1871 None 0.964 0.362
LDB_282_Olivetoric acid 962.4538 961.4465 None 0.931 0.138
LDB_136_Olivetoric acid 490.2441 489.2368 None 0.925 0.142
LDB_456_Olivetoric acid 473.2175 472.2102 None 0.892 0.138
LDB_390_"2,4-Di-O-methylolivetonide" 340.1525 339.1452 None 0.498 0.109
LDB_620_3-Hydroxyphysodic acid 509.1788 508.1715 None 0.458 0.277
LDB_210_Lividic acid 523.1944 522.1871 None 0.422 0.275
LDB_141_Variolaric acid 315.0505 314.0432 None 0.214 0.277
LDB_540_Variolaric acid 315.0505 314.0432 None 0.182 0.275
LDB_294_Psoromic acid 359.0767 358.0694 None 0.151 0.275
LDB_707_Stictic acid 409.0536 408.0463 None 0.103 0.275
LDB_38_Emodic acid 301.0338 300.0265 None 0.089 0.275
LDB_296_Calycin 307.0606 306.0533 None 0.088 0.277

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.