Mass2Motif: motif_86

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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, 64 molecules, 11 classes: 25.0% Paraconic acids, 23.4% Depsidones, 15.6% Cleavage Products of Depsides and Depsidones, 9.4% Quinones, 6.2% Dibenzofuranes, 6.2% Acids, 4.7% Pulvinic Acid Derivatives, 3.1% Diphenylethers, 3.1% Xanthones and bis-

Short Annotation: CO2 loss

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 0.9872329243696658. 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_43.9850 0.981
  • O=CO (40)
  • C=O.O (5)
loss_42.9750 0.007

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 106 90.6 91.8 1.2
Organic nitrogen compound 34 29.1 31.7 2.7
Organonitrogen compound 29 24.8 30.9 6.1
Organopnictogen compound 26 22.2 24.8 2.5
Carbonyl group 24 20.5 20.5 0.0
Organoheterocyclic compound 23 19.7 14.6 5.1
Benzenoid 23 19.7 27.2 7.5
Alcohol 19 16.2 12.0 4.2
Oxacycle 15 12.8 13.8 1.0
Aromatic heteropolycyclic compound 15 12.8 15.4 2.6
Secondary alcohol 10 8.5 6.1 2.4
Azacycle 10 8.5 14.0 5.4
Polyol 4 3.4 1.5 1.9
1-hydroxy-2-unsubstituted benzenoid 4 3.4 2.5 1.0
Oxane 3 2.6 1.5 1.1
Acetal 3 2.6 1.1 1.5
Heteroaromatic compound 3 2.6 5.3 2.7
Amine 2 1.7 1.8 0.1
Primary alcohol 2 1.7 0.5 1.2
O-glycosyl compound 2 1.7 0.9 0.9
Carboxylic acid ester 2 1.7 3.3 1.6
Phenol 2 1.7 1.0 0.7
Glycosyl compound 1 0.9 0.6 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_717_Roccellaric acid 325.2295 326.2368 None 0.486 0.987
LDB_218_allo-Protolichesterinic acid 323.2222 324.2295 None 0.471 0.981
LDB_443_Nephrosteranic acid 297.2066 298.2139 None 0.448 0.981
LDB_650_Orsellinic acid 167.0335 168.0408 None 0.446 0.981
LDB_354_Lichesterinic acid 323.2222 324.2295 None 0.437 0.981
LDB_430_Acaranoic acid 297.2066 298.2139 None 0.429 0.981
LDB_94_Roccellic acid 299.2222 300.2295 None 0.428 0.981
LDB_756_allo-Protolichesterinic acid 323.2155 324.2228 None 0.404 0.982
LDB_712_Neodihydroprotolichesterinic acid 325.2304 326.2377 None 0.399 0.981
LDB_640_Lichesterinic acid 323.2150 324.2223 None 0.386 0.981
LDB_694_Roccellic acid 299.2146 300.2219 None 0.371 0.981
LDB_79_Olivetolcarboxylic acid 223.0970 224.1043 None 0.368 0.979
LDB_693_5-Chloroorsellinic acid 200.9942 202.0015 None 0.364 0.978
LDB_780_Nephrosteranic acid 297.1997 298.2070 None 0.349 0.981
LDB_88_Murolic acid 367.2484 368.2557 None 0.343 0.981
LDB_165_Emodin 269.0450 270.0523 None 0.340 0.981
LDB_112_Endocrocin 313.0348 314.0421 None 0.336 0.980
LDB_471_b-Orcinolcarboxylic acid 181.0501 182.0574 None 0.336 0.981
LDB_193_Roccellaric acid 325.2379 326.2452 None 0.331 0.981
LDB_608_Murolic acid 367.2466 368.2538 None 0.328 0.980
LDB_461_Roccellic acid 299.2222 300.2295 None 0.318 0.979
LDB_174_Isomurolic acid 367.2484 368.2557 None 0.300 0.981
LDB_378_Haematommic acid 177.0188 178.0261 None 0.300 0.981
LDB_186_Nephromopsic acid 325.2379 326.2452 None 0.298 0.981
LDB_748_Dihidroprotolichesterinic acid 325.2360 326.2433 None 0.295 0.981
LDB_309_Porphyrilic acid 313.0348 314.0421 None 0.293 0.980
LDB_445_Protolichesterinic acid 323.2222 324.2295 None 0.272 0.982
LDB_373_Endocrocin 313.0348 314.0421 None 0.269 0.979
LDB_501_"N_3,5-Dichlororsellinic acid" 234.9565 235.9638 None 0.255 0.981
LDB_684_Endocrocin 313.0333 314.0406 None 0.252 0.980
LDB_726_Emodin 269.0451 270.0524 None 0.242 0.981
LDB_176_Muronic acid 365.2328 366.2401 None 0.240 0.981
LDB_274_Pulvinic acid 307.0606 308.0679 None 0.237 0.981
LDB_367_allo-Protolichesterinic acid 323.2222 324.2295 None 0.236 0.981
LDB_790_Dihydromuronic acid 367.2463 368.2536 None 0.231 0.981
LDB_509_Picrolichenic acid 473.2175 474.2248 None 0.229 0.976
LDB_580_Rhizonic acid 195.0657 196.0730 None 0.227 0.981
LDB_432_Orsellinic acid 167.0344 168.0417 None 0.226 0.981
LDB_302_4-O-methylolivetolcarboxylic acid 237.1127 238.1200 None 0.218 0.981
LDB_270_Nephrosteranic acid 297.2066 298.2139 None 0.216 0.981
LDB_210_Strepsilin 269.0450 270.0523 None 0.214 0.981
LDB_327_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.211 0.981
LDB_266_Pertusaric acid 365.2328 366.2401 None 0.210 0.981
LDB_657_Norlichexanthone 257.0368 258.0441 None 0.208 0.981
LDB_783_Citreorosein 285.0336 286.0409 None 0.206 0.981
LDB_424_Lichesterinic acid 323.2222 324.2295 None 0.204 0.981
LDB_507_Divarinol 151.0759 152.0832 None 0.203 0.981
LDB_409_Porphyrilic acid 313.0348 314.0421 None 0.197 0.979
LDB_488_Lichesterylic acid 297.2430 298.2503 None 0.192 0.980
LDB_618_Muronic acid 365.2240 366.2312 None 0.191 0.985
LDB_450_Emodic acid 299.0192 300.0265 None 0.190 0.973
LDB_208_Citreorosein 285.0399 286.0472 None 0.187 0.981
LDB_67_Picrolichenic acid 441.1913 442.1986 None 0.185 0.980
LDB_811_Salazinic acid 387.0283 388.0355 None 0.185 0.980
LDB_655_Stictic acid 385.0474 386.0547 None 0.184 0.982
LDB_801_Emodic acid 299.0118 300.0191 None 0.183 0.983
LDB_348_Rhizonic acid 195.0657 196.0730 None 0.181 0.981
LDB_349_Haematommic acid 177.0188 178.0261 None 0.180 0.980
LDB_627_7-Chloronorlichexanthone 290.9969 292.0042 None 0.178 0.981
LDB_683_Lichesterylic acid 297.2413 298.2486 None 0.177 0.980
LDB_231_Haematommic acid 195.0293 196.0366 None 0.174 0.980
LDB_347_Dihydropertusaric 367.2484 368.2557 None 0.166 0.981
LDB_22_"N_3,5-Dichlororsellinic acid" 234.9565 235.9638 None 0.157 0.964
LDB_489_Variolaric acid 313.0348 314.0421 None 0.155 0.979
LDB_316_Emodic acid 299.0192 300.0265 None 0.155 0.946
LDB_720_allo-Pertusaric acid 365.2257 366.2329 None 0.155 0.981
LDB_364_Fumaric acid 115.0031 116.0104 None 0.152 0.981
LDB_755_Porphyrilic acid 313.0299 314.0372 None 0.143 0.979
LDB_118_Lobariolcarboxylic acid (Lobarin) 455.1706 456.1779 None 0.142 0.981
LDB_562_Neodihydroprotolichesterinic acid 325.2379 326.2452 None 0.141 0.981
LDB_98_Haematommone 313.0348 314.0421 None 0.139 0.980
LDB_168_allo-Pertusaric acid 365.2328 366.2401 None 0.133 0.981
LDB_495_Roccellaric acid 325.2379 326.2452 None 0.130 0.981
LDB_61_Picrolichenic acid 473.2175 474.2248 None 0.124 0.971
LDB_481_3-Hydroxyphysodic acid 485.1812 486.1885 None 0.121 0.981
LDB_718_Virensic acid 357.0578 358.0651 None 0.120 0.981
LDB_355_Pertusaric acid 365.2328 366.2401 None 0.118 0.981
LDB_589_allo-Pertusaric acid 365.2328 366.2401 None 0.118 0.981
LDB_310_Variolaric acid 313.0348 314.0421 None 0.114 0.979
LDB_764_Chlorovirensic acid 391.0243 392.0315 None 0.110 0.910
LDB_503_Dihydromuronic acid 367.2484 368.2557 None 0.099 0.981
LDB_69_Dihydromuronic acid 367.2484 368.2557 None 0.096 0.981
LDB_816_Physodic acid 469.1810 470.1882 None 0.095 0.981
LDB_462_Schizopeltic acid 357.0974 358.1047 None 0.093 0.901
LDB_162_Alpha-Alectoronic acid 511.1968 512.2041 None 0.093 0.981
LDB_392_Citreorosein 285.0399 286.0472 None 0.090 0.981
LDB_560_Alpha-Alectoronic acid 511.1968 512.2041 None 0.087 0.981
LDB_575_Picrolichenic acid 441.1913 442.1986 None 0.087 0.980
LDB_128_Lobariolcarboxylic acid (Lobarin) 495.1631 496.1704 None 0.086 0.981
LDB_754_Norrhizocarpic acid 454.1166 455.1239 None 0.083 0.981
LDB_527_Physodic acid 469.1862 470.1935 None 0.082 0.981
LDB_731_Pannarin 361.0367 362.0440 None 0.082 0.981
LDB_103_Isomuronic acid 365.2328 366.2401 None 0.080 0.981
LDB_619_Isomurolic acid 367.2407 368.2480 None 0.080 0.981
LDB_563_Isoskyrin 537.0822 538.0895 None 0.074 0.981
LDB_612_Variolaric acid 313.0324 314.0397 None 0.072 0.979
LDB_566_Diffractaic acid 373.1287 374.1360 None 0.071 0.981
LDB_32_Gangaleoidin 411.0038 412.0111 None 0.070 0.981
LDB_344_Physodic acid 469.1862 470.1935 None 0.069 0.981
LDB_437_Pannaric acid 315.0505 316.0578 None 0.069 0.644
LDB_44_3-Hydroxyphysodic acid 485.1812 486.1885 None 0.068 0.981
LDB_805_3-Hydroxyphysodic acid 485.1762 486.1835 None 0.068 0.981
LDB_559_Stictic acid 385.0560 386.0633 None 0.068 0.981
LDB_216_Pannaric acid 315.0505 316.0578 None 0.067 0.647
LDB_435_Norepanorin 420.1447 421.1520 None 0.066 0.981
LDB_169_Salazinic acid 387.0352 388.0425 None 0.065 0.980
LDB_646_Lobaric acid 455.1654 456.1727 None 0.063 0.980
LDB_533_4-O-methylolivetolcarboxylic acid 237.1127 238.1200 None 0.062 0.981
LDB_710_Strepsilin 269.0444 270.0516 None 0.062 0.981
LDB_538_3-Methoxycolensoic acid 471.2019 472.2092 None 0.062 0.981
LDB_37_Diffractaic acid 373.1287 374.1360 None 0.062 0.981
LDB_669_3-Methoxycolensoic acid 471.1962 472.2035 None 0.061 0.981
LDB_453_Beta-Collatolic acid 525.2125 526.2198 None 0.061 0.981
LDB_394_Constictic acid 433.0771 434.0844 None 0.058 0.821
LDB_681_4-O-methylolivetolcarboxylic acid 237.1090 238.1162 None 0.056 0.981
LDB_671_Cetraric acid 401.0758 402.0831 None 0.053 0.981
LDB_688_3-Hydroxycolensoic acid 457.1817 458.1890 None 0.052 0.981

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.