Mass2Motif: motif_65

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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: 50 spectra, 36 molecules, 8 classes: 38.9% Quinones, 16.7% Depsidones, 13.9% Cleavage Products of Depsides and Depsidones, 13.9% Xanthones and bis-Xanthones, 5.6% Chromanes and Chromones, 5.6% Pulvinic Acid Derivatives, 2.8% Acids, 2.8% Dibenzofuranes

Short Annotation: 50 spectra, 36 molecules, 8 classes: 38.9% Quinones, 16.7% Depsidones, 13.9% Cleavage Products of Depsides and Depsidones, 13.9% Xanthones and bis-Xanthones, 5.6% Chromanes and Chromones, 5.6% Pulvinic Acid Derivatives, 2.8% Acids, 2.8% Dibenzofuranes

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 0.9802279475685005. 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_46.0050 0.391
  • C.O.O (11)
  • O=CO (11)
  • CO.O (10)
  • C=O.O (6)
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loss_74.0050 0.125
  • O.O.ccO (3)
  • COC=O.O (2)
  • CO.O=CO (2)
  • CC=O.O.O (2)
  • C=O.O=CO (2)
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  • C=O.CO.O (2)
  • C.O.O=CO (1)
  • O=COCO (1)
  • O.O=Cco (1)
loss_101.9950 0.056
  • O.O=C(O)ccO (4)
  • O.O.OcccO (2)
  • O.O.cc(O)cO (2)
  • O.O.ccC(=O)O (2)
  • COccO.O.O (1)
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  • CO.O=COCO (1)
fragment_213.0550 0.055
  • Cccc1cC(=O)c2c(O)cccc2C1=O (2)
  • Cccc1cOc2cccc(C)c2C(=O)O1 (2)
  • O=C(c1ccccc1)c1cc(O)cc(O)c1 (2)
  • O=c1c2ccccc2oc2cc(O)ccc12 (1)
  • ccc1cC(=O)c2cc(ccc2C1=O)OC (1)
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  • cc(O)c1cC(=O)c2cc(C)ccc2C1=O (1)
fragment_241.0450 0.044
  • O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 (2)
  • Cc1cccc2Oc3c(O)cccc3OC(=O)c12 (2)
  • O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 (2)
  • cc(C)c1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
  • Cc1cc(O)c2c(c1)oc1cc(O)cc(CO)c12 (1)
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fragment_269.0450 0.041
  • Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 (2)
  • Cc1cc(O)cc(c1)Oc1ccc2COC(=O)c2c1O (2)
  • cc1coc2C(=O)c3c(Cc21)oc1cc(O)c(O)cc31 (2)
  • COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 (2)
  • O=C1c2cc(ccc2C(=O)c2c(O)cc(O)cc21)CO (2)
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  • Cc1cc(O)cc2Oc3ccc(O)c(C)c3OC(=O)c12 (1)
  • Cc1cc(O)c2c(c1)oc1cc(O)c3C(=O)OCc3c12 (1)
loss_130.9950 0.020
fragment_241.0550 0.017
  • O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 (1)
  • O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 (1)
fragment_257.0450 0.017
  • Cc(cO)c1cOc2c(C=O)ccc(C)c2C(=O)O1 (1)
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
fragment_128.0650 0.016
loss_108.0250 0.014
loss_30.0150 0.011
  • CO (3)
loss_42.0050 0.010
fragment_217.0550 0.010
fragment_191.0750 0.010
loss_67.9850 0.010
fragment_157.0650 0.010
fragment_185.0650 0.010
  • ccc1coc2cccc(C)c2c1=O (1)
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
fragment_216.0450 0.009
  • cc(C)c1coc2cc(O)cc(O)c2c1=O (1)
loss_129.9950 0.008
fragment_215.0350 0.008
  • cc1cC(=O)c2c(O)cc(cc2C1=O)CO (3)
  • CccOC(=O)c1cc(C=O)c(O)cc1C (1)
fragment_185.0550 0.007
  • ccc1coc2cccc(C)c2c1=O (1)
  • cc1cC(=O)c2ccc(C)cc2C1=O (1)
fragment_139.0550 0.007
fragment_115.0550 0.007
loss_72.0250 0.006
  • OcccO (3)
loss_88.0150 0.006
  • O.OcccO (3)
  • O=C(O)ccO (2)
  • C.COC=O.O (1)
loss_30.0050 0.005
loss_148.0050 0.005
fragment_199.0350 0.005
  • cc1cC(=O)c2c(O)cc(C)cc2C1=O (2)
  • ccc1cC(=O)c2cccc(O)c2C1=O (1)
fragment_77.0350 0.005
  • c1ccccc1 (4)
loss_129.9850 0.005
loss_132.0050 0.004
fragment_199.0550 0.004
loss_87.9950 0.004
loss_172.0050 0.003
loss_158.9950 0.003
fragment_127.0550 0.002
loss_120.0050 0.002
  • COC=O.O.O=CO (1)
fragment_167.0550 0.002
loss_182.0250 0.002
loss_190.0650 0.002
fragment_143.0450 0.001
loss_144.0050 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 50 100 100 0
Organooxygen compound 50 100 95.7 4.3
Benzenoid 23 46 22.0 24.0
Oxacycle 12 24 18.7 5.3
Aromatic heteropolycyclic compound 11 22 10.3 11.7
Organoheterocyclic compound 5 10 15.0 5.0
Heteroaromatic compound 5 10 5.4 4.6
Organic nitrogen compound 5 10 18.5 8.5
Organonitrogen compound 5 10 18.9 8.9
Carbonyl group 4 8 20 12
1-hydroxy-2-unsubstituted benzenoid 4 8 3.5 4.5
Organopnictogen compound 4 8 14.1 6.1
Alcohol 2 4 15.8 11.8
1-hydroxy-4-unsubstituted benzenoid 2 4 1.7 2.3
Aromatic homomonocyclic compound 2 4 0.5 3.5
Azacycle 2 4 9.1 5.1
Carboxylic acid ester 1 2 3.5 1.5
Phenol 1 2 1.2 0.8
1-benzopyran 1 2 0.9 1.1
Primary alcohol 1 2 0.9 1.1
Oxane 1 2 2.7 0.7
Secondary alcohol 1 2 7.7 5.7
O-glycosyl compound 1 2 1.3 0.7
Polyol 1 2 3.0 1.0
Acetal 1 2 1.7 0.3
Glycosyl compound 1 2 1.5 0.5
Amine 1 2 1.3 0.7

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_537_Citreorosein 287.0556 286.0483 None 0.948 0.805
LDB_59_Citreorosein 287.0540 286.0467 None 0.929 0.800
LDB_436_Citreorosein 287.0556 286.0483 None 0.868 0.709
LDB_683_Norlichexanthone 259.0606 258.0533 None 0.841 0.690
LDB_515_Pulvinic acid 309.0763 308.0690 None 0.386 0.600
LDB_636_Endocrocin 315.0505 314.0432 None 0.345 0.728
LDB_90_Norlichexanthone 259.0601 258.0528 None 0.343 0.675
LDB_296_Calycin 307.0606 306.0533 None 0.270 0.569
LDB_740_Lobaric acid 503.1917 502.1844 None 0.267 0.393
LDB_716_"2,4,6-Trihydroxyacetophenone" 169.0501 168.0428 None 0.223 0.434
LDB_246_Porphyrilic acid 315.0505 314.0432 None 0.222 0.609
LDB_137_Atranol 153.0552 152.0479 None 0.210 0.493
LDB_396_Parietinic acid 315.0505 314.0432 None 0.190 0.626
LDB_141_Variolaric acid 315.0505 314.0432 None 0.189 0.722
LDB_493_Emodic acid 301.0348 300.0275 None 0.181 0.552
LDB_498_Xanthorin 301.0712 300.0639 None 0.180 0.420
LDB_603_Atranol 153.0552 152.0479 None 0.170 0.516
LDB_540_Variolaric acid 315.0505 314.0432 None 0.169 0.659
LDB_278_Fallacinol (Teloschistin) 301.0712 300.0639 None 0.168 0.419
LDB_606_Caperatic acid 425.2515 424.2442 None 0.164 0.391
LDB_728_Notatic acid 391.1029 390.0956 None 0.149 0.406
LDB_503_Norstictic acid 373.0560 372.0487 None 0.145 0.456
LDB_294_Psoromic acid 359.0767 358.0694 None 0.132 0.516
LDB_588_Thelephoric acid 353.0297 352.0224 None 0.132 0.676
LDB_712_Parietinic acid 315.0505 314.0432 None 0.128 0.450
LDB_470_Psoromic acid 359.0767 358.0694 None 0.125 0.452
LDB_346_Thelephoric acid 353.0297 352.0224 None 0.111 0.652
LDB_254_"2-Hydroxy-4,6-dimethoxyacetophenone" 197.0814 196.0741 None 0.104 0.364
LDB_612_Fallacinol (Teloschistin) 301.0712 300.0639 None 0.095 0.226
LDB_170_"2,4,6-Trihydroxyacetophenone" 169.0501 168.0428 None 0.092 0.401
LDB_673_Chrysophanol 255.0657 254.0584 None 0.092 0.417
LDB_681_Chloratranol 187.0162 186.0089 None 0.091 0.416
LDB_87_"1,6-Dihydroxy-3,8-dimethylxanthone" 257.0805 256.0732 None 0.087 0.214
LDB_34_4-Chloronorlichexanthone 293.0202 292.0129 None 0.083 0.522
LDB_327_Endocrocin 315.0505 314.0432 None 0.079 0.718
LDB_112_Chrysophanol 255.0657 254.0584 None 0.078 0.457
LDB_566_"5,7-Dihydroxy-2,6,8-trimethylchromone" 221.0814 220.0741 None 0.076 0.391
LDB_51_Chrysophanol 255.0646 254.0573 None 0.075 0.391
LDB_180_Chiodectonic acid 335.0403 334.0330 None 0.074 0.516
LDB_32_Thiophaninic acid 340.9974 339.9902 None 0.073 0.125
LDB_395_Rupicolin (sordidone) 241.0268 240.0195 None 0.073 0.391
LDB_529_Haemoventosine 305.0661 304.0588 None 0.072 0.393
LDB_277_Rhodocladonic acid 319.0454 318.0381 None 0.070 0.515
LDB_542_Skyrin 539.0978 538.0905 None 0.064 0.576
LDB_559_"2,5-Dichloronorlichexanthone" 326.9827 325.9754 None 0.062 0.127
LDB_618_Stictic acid 387.0716 386.0643 None 0.062 0.452
LDB_608_Emodin 271.0606 270.0533 None 0.060 0.209
LDB_590_Fallacinal 299.0556 298.0483 None 0.059 0.408
LDB_366_Stictic acid 387.0716 386.0643 None 0.059 0.530
LDB_230_Beta-orcinol 139.0759 138.0686 None 0.053 0.391

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.