Mass2Motif: motif_79

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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: 49 spectra, 32 molecules, 7 classes: 50.0% Depsidones, 12.5% Quinones, 12.5% Pulvinic Acid Derivatives, 9.4% Dibenzofuranes, 6.2% Acids, 6.2% Cleavage Products of Depsides and Depsidones, 3.1% Chromanes and Chromones

Short Annotation: 49 spectra, 32 molecules, 7 classes: 50.0% Depsidones, 12.5% Quinones, 12.5% Pulvinic Acid Derivatives, 9.4% Dibenzofuranes, 6.2% Acids, 6.2% Cleavage Products of Depsides and Depsidones, 3.1% Chromanes and Chromones

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 0.9711586760221464. 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_32.0250 0.717
  • CO (19)
  • O.c (1)
loss_50.0350 0.087
  • CO.O (3)
fragment_327.0850 0.069
  • COC(=O)c1c(cc2oc3c(C(=O)O)c(C)ccc3c2c1C)OC (4)
  • CC(=O)C1C(=O)C2(C)C(=CC=1O)Oc1c2cc(C)c(O)c1C(C)=O (2)
  • CC(=O)C1C(=O)C2(C)C(=CC=1O)Oc1c2cc(C(C)=O)c(O)c1C (1)
fragment_369.0350 0.019
  • COc1cc2c(c(C)c1Cl)Oc1cc(OC)c(Cl)c(C)c1C(=O)O2 (1)
fragment_341.1050 0.015
  • COC(=O)c1c(cc2oc3c(C=O)c(C)cc(OC)c3c2c1C)OC (3)
loss_123.9950 0.012
loss_95.9950 0.010
fragment_312.0650 0.007
  • COC(=O)c1ccc2oc3c(C(=O)O)c(C)cc(O)c3c2c1C (3)
fragment_359.1150 0.006
  • COC(=O)c1c(OC)cc2oc3c(C(=O)O)c(C)cc(OC)c3c2c1C (2)
fragment_198.0050 0.004
  • COc1ccc(C(=O)O)c(C)c1Cl (3)
loss_68.0050 0.004
loss_47.0450 0.004
  • C.CO (1)
loss_74.0350 0.003
  • C.C=O.CO (1)
loss_110.9850 0.003
loss_75.0450 0.002
  • C.COC=O (5)
fragment_290.0750 0.002
  • COc1ccc(Oc2cc(C)c(Cl)c(c2)OC)c(C)c1 (1)
fragment_170.0150 0.002
  • COc1cc(O)cc(C)c1Cl (2)
  • COc1cc(C)cc(O)c1Cl (1)
  • COc1ccc(O)c(C)c1Cl (1)
loss_93.0550 0.002
  • CO.CO.CO (1)
loss_146.0250 0.001
  • CO.O.O=C1ccC(O)O1 (1)
fragment_230.0350 0.001
  • cOC(=O)c1c(O)cc(OC)c(Cl)c1C (2)
loss_61.0250 0.001
  • CO.CO (1)
fragment_298.0850 0.001
  • COC(=O)c1ccc2oc3c(C(=O)O)c(C)ccc3c2c1C (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 49 100 100 0
Organooxygen compound 49 100 95.7 4.3
Benzenoid 15 30.6 22.0 8.6
Organic nitrogen compound 14 28.6 18.5 10.0
Organonitrogen compound 14 28.6 18.9 9.6
Oxacycle 13 26.5 18.7 7.9
Organopnictogen compound 12 24.5 14.1 10.4
Organoheterocyclic compound 12 24.5 15.0 9.5
Carbonyl group 10 20.4 20 0.4
Aromatic heteropolycyclic compound 10 20.4 10.3 10.1
Azacycle 9 18.4 9.1 9.2
Alcohol 8 16.3 15.8 0.5
Heteroaromatic compound 6 12.2 5.4 6.9
Carboxylic acid ester 4 8.2 3.5 4.7
Oxane 3 6.1 2.7 3.4
Secondary alcohol 3 6.1 7.7 1.5
1-hydroxy-2-unsubstituted benzenoid 2 4.1 3.5 0.6
Alpha 2 4.1 0.5 3.5
Polyol 2 4.1 3.0 1.1
Vinylogous acid 1 2.0 0.7 1.4
Phenol 1 2.0 1.2 0.8
5-hydroxyflavonoid 1 2.0 0.3 1.8
Hydroxyflavonoid 1 2.0 0.3 1.8
Chromone 1 2.0 0.4 1.6
1-benzopyran 1 2.0 0.9 1.1
Pyranone 1 2.0 0.4 1.6
Pyran 1 2.0 0.5 1.5
1-hydroxy-4-unsubstituted benzenoid 1 2.0 1.7 0.3
Amine 1 2.0 1.3 0.7
Carboxamide group 1 2.0 0.5 1.5
Primary alcohol 1 2.0 0.9 1.1

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_363_Schizopeltic acid 734.2449 733.2376 None 1.000 0.097
LDB_391_Schizopeltic acid 717.2183 716.2110 None 0.995 0.097
LDB_260_Schizopeltic acid 359.1131 358.1058 None 0.849 0.815
LDB_672_Scensidin 401.0559 400.0486 None 0.848 0.776
LDB_416_"Methyl-2,4-Di-O-methylorsellinate" 211.0970 210.0897 None 0.485 0.719
LDB_104_Methyl beta-orcinolcarboxylate 197.0814 196.0741 None 0.476 0.716
LDB_732_Methyl beta-orcinolcarboxylate 197.0814 196.0741 None 0.395 0.716
LDB_497_Fallacinal 331.0818 330.0745 None 0.346 0.719
LDB_741_3-Dechloro-4-O-methyldiploicin 435.0169 434.0096 None 0.318 0.730
LDB_427_3-Dechloro-4-O-methyldiploicin 435.0169 434.0096 None 0.295 0.732
LDB_336_Gangaleoidin 413.0195 412.0122 None 0.294 0.717
LDB_686_Gangaleoidin 413.0195 412.0122 None 0.279 0.719
LDB_541_Argopsin 429.0508 428.0435 None 0.272 0.817
LDB_333_Dechlorodiploicin 421.0012 419.9939 None 0.265 0.730
LDB_624_Lobaric acid 489.2125 488.2052 None 0.251 0.804
LDB_481_Isousnic acid 377.1236 376.1163 None 0.243 0.848
LDB_177_Variolaric acid 347.0767 346.0694 None 0.240 0.794
LDB_535_Usnic acid 377.1236 376.1163 None 0.226 0.847
LDB_485_Leprapinic acid 385.1287 384.1214 None 0.211 0.717
LDB_647_Haemoventosine 337.0923 336.0850 None 0.209 0.768
LDB_581_Polyporic acid 339.0869 338.0796 None 0.208 0.717
LDB_641_Leprapinic acid 353.1025 352.0952 None 0.205 0.717
LDB_739_Calycin 339.0869 338.0796 None 0.202 0.717
LDB_161_Eugenitin 221.0814 220.0741 None 0.187 0.717
LDB_713_Schizopeltic acid 359.1131 358.1058 None 0.183 0.789
LDB_131_Isousnic acid 377.1236 376.1163 None 0.182 0.842
LDB_695_3-Methoxycolensoic acid 505.2438 504.2365 None 0.180 0.804
LDB_272_Usnic acid 377.1236 376.1163 None 0.178 0.841
LDB_607_Leoidin 413.0195 412.0122 None 0.171 0.717
LDB_609_Leoidin 445.0457 444.0384 None 0.168 0.717
LDB_256_Argopsin 429.0508 428.0435 None 0.168 0.795
LDB_534_Leprapinic acid methyl ether 367.1182 366.1109 None 0.161 0.680
LDB_265_Diploicin 454.9623 453.9550 None 0.124 0.722
LDB_307_Lobaric acid 489.2125 488.2052 None 0.123 0.804
LDB_472_Haemoventosine 351.0716 350.0643 None 0.117 0.796
LDB_366_Stictic acid 387.0716 386.0643 None 0.117 0.717
LDB_337_Physodic acid 503.2281 502.2208 None 0.107 0.804
LDB_276_Leprapinic acid 353.1025 352.0952 None 0.092 0.717
LDB_444_Isorangiformic acid 387.2747 386.2674 None 0.090 0.776
LDB_467_Pinastric acid 353.1025 352.0952 None 0.089 0.717
LDB_179_Alpha-Alectoronic acid 545.2387 544.2314 None 0.084 0.789
LDB_106_Virensic acid 391.1029 390.0956 None 0.084 0.740
LDB_616_Colensoic acid 475.2332 474.2259 None 0.081 0.759
LDB_233_Gangaleoidin 445.0457 444.0384 None 0.078 0.717
LDB_301_3-Methoxycolensoic acid 505.2438 504.2365 None 0.073 0.804
LDB_369_Alpha-collatolic acid 559.2543 558.2470 None 0.070 0.754
LDB_240_Rangiformic acid 387.2747 386.2674 None 0.064 0.771
LDB_343_Leprapinic acid methyl ether 367.1182 366.1109 None 0.063 0.717
LDB_657_Methoxyhaemoventosine 335.0767 334.0694 None 0.053 0.724

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.