Mass2Motif: motif_51

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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: 29 spectra, 11 molecules, 4 classes: 72.7% Pulvinic Acid Derivatives, 9.1% Quinones, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Depsides (Tridepsides)

Short Annotation: 29 spectra, 11 molecules, 4 classes: 72.7% Pulvinic Acid Derivatives, 9.1% Quinones, 9.1% Cleavage Products of Depsides and Depsidones, 9.1% Depsides (Tridepsides)

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 0.9319007173062887. 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_263.0750 0.375
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (20)
  • O=C(C(O)=Cc1ccccc1)C(=CO)c1ccccc1 (4)
fragment_117.0350 0.146
  • OC=Cc1ccccc1 (13)
  • O=CCc1ccccc1 (1)
loss_190.0250 0.056
  • O.O=CC(O)=C(C=O)c1ccccc1 (1)
fragment_191.0850 0.050
loss_157.0750 0.033
  • CC(C)CC(NC=O)C(=O)O (2)
fragment_264.0850 0.019
  • COc1ccccc1C=C(O)C(O)=Cc1ccccc1 (1)
fragment_165.0250 0.016
fragment_376.1550 0.013
  • CC(C)CCNC(=O)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (5)
fragment_183.0350 0.012
  • Cc1c(O)c(O)cc(O)c1C(=O)O (1)
  • CC(=O)NC(C=O)Cc1ccccc1 (1)
fragment_264.0750 0.012
  • COc1ccccc1C=COC(=O)Cc1ccccc1 (1)
fragment_248.0850 0.010
  • OC1C(=Cc2ccccc2)OCC=1c1ccccc1 (2)
loss_166.0250 0.010
  • Cc1cc(O)cc(O)c1C(=O)O (1)
fragment_247.0750 0.009
  • O=C1OC(=Cc2ccccc2)C=C1c1ccccc1 (3)
  • C=C(C(=O)C(O)=Cc1ccccc1)c1ccccc1 (2)
fragment_167.0650 0.009
loss_115.9750 0.008
fragment_117.0450 0.008
loss_156.0650 0.008
fragment_264.1050 0.007
  • NC(=O)C(=CC(O)=Cc1ccccc1)c1ccccc1 (1)
fragment_442.1250 0.007
fragment_476.1150 0.007
fragment_118.0350 0.007
fragment_166.0150 0.007
fragment_301.0750 0.006
  • CNC(=O)C(=C1C=C(C(=O)O1)c1ccccc1)c1ccccc1 (5)
fragment_184.0350 0.006
  • cc(O)c(OC=O)c(C)cC(=O)O (1)
  • C=C(C(=O)NCC=O)c1ccccc1 (1)
fragment_434.1650 0.005
  • COC(=O)C(CC(C)C)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (1)
fragment_333.0650 0.005
  • Cc1cc(O)cc(O)c1C(=O)Oc1c(O)cc(O)c(C(=O)O)c1C (1)
fragment_234.0650 0.005
  • OC(=Cc1ccccc1)C(O)=Cc1ccccc1 (7)
  • O=C(Cc1ccccc1)C(O)=Cc1ccccc1 (2)
fragment_214.1250 0.004
  • C=C(C(=O)NCCC(C)C)c1ccccc1 (4)
fragment_468.1450 0.004
  • COC(=O)C(Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (1)
fragment_101.0350 0.004
  • C=Cc1ccccc1 (3)
fragment_203.0850 0.004
  • C(C=Cc1ccccc1)=Cc1ccccc1 (3)
fragment_121.0350 0.003
fragment_377.1550 0.003
fragment_285.0550 0.003
fragment_263.2150 0.003
fragment_192.0850 0.003
loss_167.0750 0.002
  • COC=O.Cc1ccccc1.O (1)
loss_150.0650 0.002
fragment_350.1050 0.002
  • COC(=O)C(Cc1ccccc1)NC(=O)C(=COC=O)c1ccccc1 (1)
fragment_262.0650 0.002
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (4)
  • O=C(C(O)=Cc1ccccc1)C(=CO)c1ccccc1 (1)
fragment_192.0950 0.002
fragment_263.1750 0.002
loss_157.0050 0.002
fragment_263.1450 0.002
fragment_109.0350 0.002
fragment_332.1650 0.002
  • CC(C)CCNC(=O)C(=CC(O)=Cc1ccccc1)c1ccccc1 (3)
fragment_420.1450 0.002
  • CC(C)CC(NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1)C(=O)O (2)
fragment_130.0850 0.002
  • CC(C)CC(N)C(=O)O (3)
fragment_219.0850 0.002
  • OC(C=Cc1ccccc1)=Cc1ccccc1 (3)
  • O=C(C=Cc1ccccc1)Cc1ccccc1 (1)
fragment_149.0650 0.002
  • O=C(O)CCc1ccccc1 (1)
fragment_275.0950 0.002
  • C=C(C(=O)NC(C=O)Cc1ccccc1)c1ccccc1 (3)
fragment_118.0650 0.001
fragment_296.0750 0.001
  • O=C(C=C1C=C(CO1)c1ccccc1)NCCc1ccccc1 (1)
fragment_172.0450 0.001
  • NC(=O)C(=CCO)c1ccccc1 (1)
  • O=CNC(C=O)Cc1ccccc1 (1)
fragment_164.0750 0.001
  • NC(Cc1ccccc1)C(=O)O (3)
fragment_101.0450 0.001
  • CCc1ccccc1 (1)
loss_76.0150 0.001
  • COC=O.O (1)
fragment_454.1350 0.001
  • O=C(NC(Cc1ccccc1)C(=O)O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 (1)
fragment_334.0650 0.001
  • cc(O)c(OC(=O)c1c(C)cc(cc1O)OC=O)c(C)cC(=O)O (1)
fragment_410.1450 0.001
  • O=C(NCCc1ccccc1)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (3)
fragment_263.1650 0.001
loss_156.9050 0.001
fragment_263.2450 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 29 100 100 0
Organooxygen compound 25 86.2 91.8 5.6
Organic nitrogen compound 14 48.3 31.7 16.5
Organonitrogen compound 14 48.3 30.9 17.4
Carbonyl group 12 41.4 20.5 20.9
Organopnictogen compound 11 37.9 24.8 13.2
Benzenoid 10 34.5 27.2 7.3
Azacycle 5 17.2 14.0 3.3
Organoheterocyclic compound 3 10.3 14.6 4.2
Carboxamide group 1 3.4 1.5 2.0

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_366_Rhizocarpic acid 468.1447 469.1520 None 1.000 0.615
LDB_173_Rhizocarpic acid 500.1709 501.1782 None 1.000 0.600
LDB_104_Norrhizocarpic acid 931.2479 932.2552 None 1.000 0.606
LDB_84_Norepanorin 863.2792 864.2864 None 1.000 0.633
LDB_90_Rhizocarpic acid 959.2792 960.2864 None 1.000 0.584
LDB_296_Epanorin 891.3105 892.3178 None 1.000 0.590
LDB_219_Rhizocarpic acid 468.1447 469.1520 None 1.000 0.582
LDB_55_Norepanorin 420.1447 421.1520 None 0.969 0.635
LDB_520_Norrhizocarpic acid 476.1110 477.1183 None 0.937 0.594
LDB_435_Norepanorin 420.1447 421.1520 None 0.894 0.533
LDB_361_Pulvinic acid 307.0606 308.0679 None 0.767 0.642
LDB_274_Pulvinic acid 307.0606 308.0679 None 0.756 0.641
LDB_512_Crustinic acid 483.0927 484.1000 None 0.727 0.071
LDB_769_Norepanorin 420.1332 421.1405 None 0.583 0.624
LDB_148_Epanorin 434.1604 435.1677 None 0.519 0.507
LDB_52_Polyporic acid 291.0657 292.0730 None 0.503 0.647
LDB_299_Norrhizocarpic acid 454.1291 455.1364 None 0.488 0.505
LDB_754_Norrhizocarpic acid 454.1166 455.1239 None 0.477 0.608
LDB_500_Polyporic acid 291.0657 292.0730 None 0.462 0.647
LDB_807_Polyporic acid 291.0641 292.0714 None 0.453 0.600
LDB_215_Norepanorin 442.1267 443.1340 None 0.423 0.631
LDB_459_Orsellinic acid 357.0586 358.0659 None 0.394 0.053
LDB_172_Norepanorin 879.2531 880.2604 None 0.365 0.594
LDB_26_Orsellinic acid 357.0586 358.0659 None 0.363 0.053
LDB_25_Polyporic acid 605.1212 606.1285 None 0.245 0.584
LDB_419_Norrhizocarpic acid 454.1291 455.1364 None 0.138 0.386
LDB_263_Leprapinic acid methyl ether 397.1287 398.1360 None 0.066 0.503
LDB_497_Vulpinic acid 321.0763 322.0836 None 0.062 0.403
LDB_328_Leprapinic acid 351.0869 352.0942 None 0.057 0.423

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.