Mass2Motif: motif_53

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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: 117 spectra, 76 molecules, 13 classes: 18.4% Paraconic acids, 17.1% Depsidones, 15.8% Quinones, 14.5% Cleavage Products of Depsides and Depsidones, 10.5% Terpenoids : Triterpenes, 6.6% Dibenzofuranes, 5.3% Acids, 3.9% Depsides (Didepsides), 2.6% Xanthones

Short Annotation: 117 spectra, 76 molecules, 13 classes: 18.4% Paraconic acids, 17.1% Depsidones, 15.8% Quinones, 14.5% Cleavage Products of Depsides and Depsidones, 10.5% Terpenoids : Triterpenes, 6.6% Dibenzofuranes, 5.3% Acids, 3.9% Depsides (Didepsides), 2.6% Xanthones

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 0.9917094772812355. 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_18.0150 0.979
  • O (59)
loss_36.0250 0.011
  • O.O (25)
fragment_91.0550 0.002
  • Cc1ccccc1 (9)
  • cc1ccccc1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 117 100 100 0
Organooxygen compound 113 96.6 95.7 0.9
Oxacycle 31 26.5 18.7 7.8
Benzenoid 30 25.6 22.0 3.6
Alcohol 26 22.2 15.8 6.4
Carbonyl group 26 22.2 20 2.2
Organoheterocyclic compound 19 16.2 15.0 1.2
Aromatic heteropolycyclic compound 16 13.7 10.3 3.3
Organonitrogen compound 10 8.5 18.9 10.4
Secondary alcohol 10 8.5 7.7 0.9
Organic nitrogen compound 9 7.7 18.5 10.8
1-hydroxy-2-unsubstituted benzenoid 9 7.7 3.5 4.2
Organopnictogen compound 6 5.1 14.1 9.0
Phenol 6 5.1 1.2 3.9
Heteroaromatic compound 6 5.1 5.4 0.2
Oxane 5 4.3 2.7 1.6
Polyol 5 4.3 3.0 1.3
Carboxylic acid ester 5 4.3 3.5 0.8
1-benzopyran 5 4.3 0.9 3.3
1-hydroxy-4-unsubstituted benzenoid 5 4.3 1.7 2.5
Acetal 4 3.4 1.7 1.7
Pyranone 3 2.6 0.4 2.2
Vinylogous acid 3 2.6 0.7 1.9
Aliphatic homopolycyclic compound 3 2.6 0.8 1.8
Primary alcohol 2 1.7 0.9 0.8
O-glycosyl compound 2 1.7 1.3 0.4
Glycosyl compound 2 1.7 1.5 0.2
Pyran 2 1.7 0.5 1.2
5-hydroxyflavonoid 2 1.7 0.3 1.4
Hydroxyflavonoid 2 1.7 0.3 1.4
Chromone 2 1.7 0.4 1.3
Azacycle 2 1.7 9.1 7.4
Aromatic homomonocyclic compound 1 0.9 0.5 0.3
Cyclic alcohol 1 0.9 0.3 0.6
Alpha 1 0.9 0.5 0.3
Carboxamide group 1 0.9 0.5 0.3

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_134_Orsellinic acid 169.0501 168.0428 None 0.480 0.979
LDB_288_Rhizonic acid 197.0814 196.0741 None 0.475 0.979
LDB_430_5-Chloroorsellinic acid 203.0111 202.0038 None 0.475 0.979
LDB_152_b-Orcinolcarboxylic acid 183.0657 182.0584 None 0.467 0.979
LDB_668_5-Chloroorsellinic acid 203.0111 202.0038 None 0.443 0.979
LDB_685_Orsellinic acid 169.0501 168.0428 None 0.440 0.979
LDB_327_Endocrocin 315.0505 314.0432 None 0.438 0.979
LDB_230_Beta-orcinol 139.0759 138.0686 None 0.416 0.980
LDB_565_Merochlorophaeic acid 485.1578 484.1505 None 0.416 0.979
LDB_563_b-Orcinolcarboxylic acid 183.0657 182.0584 None 0.401 0.980
LDB_596_Rhizonic acid 197.0814 196.0741 None 0.389 0.979
LDB_157_4-O-methylolivetolcarboxylic acid 239.1283 238.1210 None 0.385 0.990
LDB_352_Divaric acid 197.0814 196.0741 None 0.375 0.981
LDB_460_Portentol 333.1678 332.1605 None 0.359 0.979
LDB_175_5-Chlorodivaricatinic acid 245.0581 244.0508 None 0.348 0.990
LDB_128_Lobariolcarboxylic acid (Lobarin) 497.1788 496.1715 None 0.344 0.990
LDB_246_Porphyrilic acid 315.0505 314.0432 None 0.334 0.979
LDB_600_Diffractaic acid 397.1263 396.1190 None 0.327 0.979
LDB_655_Merochlorophaeic acid 469.1838 468.1765 None 0.321 0.979
LDB_680_Divaric acid 197.0814 196.0741 None 0.320 0.980
LDB_473_4-O-methylolivetolcarboxylic acid 239.1283 238.1210 None 0.291 0.983
LDB_41_Endocrocin 315.0499 314.0427 None 0.289 0.979
LDB_170_"2,4,6-Trihydroxyacetophenone" 169.0501 168.0428 None 0.280 0.979
LDB_85_Skyrin 539.0944 538.0871 None 0.279 0.979
LDB_708_Roccellaric acid 327.2535 326.2462 None 0.265 0.980
LDB_254_"2-Hydroxy-4,6-dimethoxyacetophenone" 197.0814 196.0741 None 0.261 0.979
LDB_480_5-Chlorodivaricatinic acid 245.0581 244.0508 None 0.252 0.984
LDB_693_Nephrosteranic acid 299.2222 298.2149 None 0.243 0.980
LDB_701_Didymic acid 371.1858 370.1785 None 0.240 0.979
LDB_617_Neodihydroprotolichesterinic acid 327.2535 326.2462 None 0.232 0.980
LDB_22_Methoxyhaemoventosine 335.0751 334.0678 None 0.222 0.979
LDB_542_Skyrin 539.0978 538.0905 None 0.218 0.983
LDB_714_Protolichesterinic acid 325.2379 324.2306 None 0.218 0.980
LDB_632_Dihydropertusaric 369.2641 368.2568 None 0.216 0.979
LDB_529_Haemoventosine 305.0661 304.0588 None 0.214 0.979
LDB_595_Lobaric acid 479.1682 478.1609 None 0.209 0.979
LDB_422_Didymic acid 371.1858 370.1785 None 0.205 0.979
LDB_209_Merochlorophaeic acid 469.1838 468.1765 None 0.202 0.979
LDB_445_Merochlorophaeic acid 485.1578 484.1505 None 0.201 0.979
LDB_484_allo-Protolichesterinic acid 325.2379 324.2306 None 0.196 0.980
LDB_512_Portentol 333.1678 332.1605 None 0.195 0.979
LDB_546_Lichesterinic acid 325.2379 324.2306 None 0.192 0.980
LDB_406_Diffractaic acid 397.1263 396.1190 None 0.184 0.978
LDB_720_Usnic acid 345.0974 344.0901 None 0.182 0.980
LDB_471_Isomuronic acid 367.2484 366.2411 None 0.178 0.980
LDB_415_Lobaric acid 479.1682 478.1609 None 0.169 0.979
LDB_458_Skyrin 539.0978 538.0905 None 0.167 0.979
LDB_716_"2,4,6-Trihydroxyacetophenone" 169.0501 168.0428 None 0.155 0.979
LDB_320_Usnic acid 345.0974 344.0901 None 0.151 0.980
LDB_554_Alpha-Alectoronic acid 513.2125 512.2052 None 0.147 0.982
LDB_536_Pertusaric acid 367.2484 366.2411 None 0.146 0.980
LDB_560_Solorinic acid 385.1287 384.1214 None 0.145 0.979
LDB_494_Isomurolic acid 369.2641 368.2568 None 0.144 0.977
LDB_642_Alpha-collatolic acid 527.2281 526.2208 None 0.144 0.983
LDB_260_Schizopeltic acid 359.1131 358.1058 None 0.143 0.979
LDB_62_Haemoventosine 305.0643 304.0571 None 0.141 0.979
LDB_733_Muronic acid 367.2484 366.2411 None 0.140 0.980
LDB_618_Stictic acid 387.0716 386.0643 None 0.139 0.979
LDB_470_Psoromic acid 359.0767 358.0694 None 0.134 0.979
LDB_6_Haemoventosine 337.0923 336.0850 None 0.133 0.979
LDB_436_Citreorosein 287.0556 286.0483 None 0.132 0.979
LDB_558_allo-Pertusaric acid 367.2484 366.2411 None 0.127 0.980
LDB_501_Dihydromuronic acid 369.2641 368.2568 None 0.124 0.973
LDB_10_Secalonic acid A 661.1533 660.1460 None 0.119 0.979
LDB_647_Haemoventosine 337.0923 336.0850 None 0.118 0.979
LDB_278_Fallacinol (Teloschistin) 301.0712 300.0639 None 0.110 0.979
LDB_540_Variolaric acid 315.0505 314.0432 None 0.109 0.979
LDB_57_22-Hydroxy-1-hopanone 443.3800 442.3727 None 0.109 0.980
LDB_321_21-Hopen-3-on 443.3889 442.3816 None 0.108 0.928
LDB_245_22-hydroxy-7-hopanone 443.3889 442.3816 None 0.108 0.973
LDB_294_Psoromic acid 359.0767 358.0694 None 0.104 0.979
LDB_384_Alpha-Alectoronic acid 513.2125 512.2052 None 0.103 0.981
LDB_204_Solorinic acid 385.1287 384.1214 None 0.100 0.979
LDB_83_17(21)-Hopen-6-one 425.3721 424.3648 None 0.098 0.945
LDB_657_Methoxyhaemoventosine 335.0767 334.0694 None 0.098 0.979
LDB_606_Caperatic acid 425.2515 424.2442 None 0.097 0.979
LDB_180_Chiodectonic acid 335.0403 334.0330 None 0.097 0.979
LDB_541_Argopsin 429.0508 428.0435 None 0.094 0.979
LDB_398_Isomuronic acid 367.2484 366.2411 None 0.092 0.970
LDB_60_22a-Acetoxy-3-stictanone 485.3914 484.3841 None 0.091 0.979
LDB_100_Picrolichenic acid 475.2332 474.2259 None 0.090 0.979
LDB_615_Virensic acid 359.0767 358.0694 None 0.086 0.979
LDB_306_Roccellic acid 301.2379 300.2306 None 0.082 0.979
LDB_116_"25-Acetoxy-20(S),24(R)-epoxy-3-oxodammarane" 501.3944 500.3871 None 0.082 0.904
LDB_505_Picrolichenic acid 475.2332 474.2259 None 0.078 0.979
LDB_619_Murolic acid 369.2641 368.2568 None 0.075 0.972
LDB_503_Norstictic acid 373.0560 372.0487 None 0.074 0.979
LDB_290_Calycin 339.0869 338.0796 None 0.074 0.979
LDB_54_22-Hydoxy-2-hopen-1-one 441.3678 440.3605 None 0.072 0.945
LDB_35_Olivetonide 249.1122 248.1049 None 0.072 0.979
LDB_707_Stictic acid 409.0536 408.0463 None 0.072 0.979
LDB_59_Citreorosein 287.0540 286.0467 None 0.071 0.979
LDB_45_Secalonic acid A 639.1696 638.1623 None 0.070 0.979
LDB_453_Olivetonide 249.1127 248.1054 None 0.068 0.979
LDB_303_Lobaric acid 457.1862 456.1789 None 0.067 0.979
LDB_210_Lividic acid 523.1944 522.1871 None 0.067 0.979
LDB_441_Sekikaic acid 419.1706 418.1633 None 0.066 0.975
LDB_691_"1,6-Dihydroxy-3,8-dimethylxanthone" 257.0814 256.0741 None 0.066 0.979
LDB_38_Emodic acid 301.0338 300.0265 None 0.066 0.979
LDB_444_Isorangiformic acid 387.2747 386.2674 None 0.065 0.975
LDB_383_Caperatic acid 425.2515 424.2442 None 0.061 0.979
LDB_410_3-Hydroxyphysodic acid 509.1788 508.1715 None 0.059 0.979
LDB_366_Stictic acid 387.0716 386.0643 None 0.058 0.979
LDB_695_3-Methoxycolensoic acid 505.2438 504.2365 None 0.055 0.979
LDB_426_"25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" 503.4100 502.4027 None 0.055 0.852
LDB_396_Parietinic acid 315.0505 314.0432 None 0.054 0.979
LDB_437_Dihydropertusaric 369.2641 368.2568 None 0.054 0.942
LDB_318_Acaranoic acid 299.2222 298.2149 None 0.054 0.969
LDB_53_Rhodocladonic acid 319.0440 318.0367 None 0.054 0.979
LDB_537_Citreorosein 287.0556 286.0483 None 0.052 0.979
LDB_5_Haemoventosine 351.0716 350.0643 None 0.051 0.979
LDB_123_Muronic acid 367.2484 366.2411 None 0.051 0.943
LDB_429_Polyporic acid 339.0869 338.0796 None 0.051 0.979
LDB_237_Lichesterinic acid 325.2379 324.2306 None 0.051 0.979
LDB_620_3-Hydroxyphysodic acid 509.1788 508.1715 None 0.051 0.979
LDB_250_Isousnic acid 345.0974 344.0901 None 0.050 0.979
LDB_625_Chlorovirensic acid 393.0377 392.0304 None 0.050 0.979

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.