Mass2Motif: motif_90

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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: 38 spectra, 30 molecules, 9 classes: 33.3% Cleavage Products of Depsides and Depsidones, 16.7% Quinones, 16.7% Paraconic acids, 10.0% Dibenzofuranes, 6.7% Chromanes and Chromones, 6.7% Depsidones, 3.3% Depsones, 3.3% Pulvinic Acid Derivatives, 3.3% Xanthon

Short Annotation: 38 spectra, 30 molecules, 9 classes: 33.3% Cleavage Products of Depsides and Depsidones, 16.7% Quinones, 16.7% Paraconic acids, 10.0% Dibenzofuranes, 6.7% Chromanes and Chromones, 6.7% Depsidones, 3.3% Depsones, 3.3% Pulvinic Acid Derivatives, 3.3% Xanthon

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 0.9609944533211829. 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_43.9950 0.632
  • O=CO (9)
  • C=O.O (1)
  • C.O.o (1)
fragment_190.9650 0.074
  • Cc1cc(O)c(Cl)c(O)c1Cl (3)
fragment_126.9950 0.049
  • Oc1ccccc1Cl (2)
loss_86.0050 0.044
  • O=C(O)ccO (1)
fragment_109.0650 0.021
  • cc(O)ccCCC (1)
fragment_234.9550 0.020
  • Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O (1)
loss_107.9550 0.020
loss_87.9850 0.018
  • O.O.cC(=O)O (1)
fragment_122.0350 0.013
  • Cc1cc(O)cc(O)c1 (3)
  • CC=CC(=O)C=COC (1)
fragment_154.9850 0.009
  • Cc1cc(O)cc(O)c1Cl (2)
loss_87.9950 0.009
fragment_107.0750 0.007
loss_79.9850 0.004
fragment_154.9650 0.004
loss_73.0350 0.004
loss_79.9650 0.004
  • Cl.O=CO (1)
fragment_173.0050 0.003
  • cc(O)c(Cl)c(C)cC(=O)O (2)
fragment_154.9950 0.003
loss_143.9350 0.003
loss_42.9950 0.003
fragment_119.0150 0.003
  • Cc1cc(O)cc(O)c1 (2)
loss_115.9450 0.002
  • Cl.Cl.O=CO (2)
fragment_191.9750 0.002
fragment_91.0250 0.002
loss_61.9550 0.002
  • Cl.cO (2)
loss_85.0050 0.002
fragment_110.0650 0.002
loss_41.9850 0.001
fragment_91.0150 0.001
fragment_81.0350 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 38 100 100 0
Organooxygen compound 36 94.7 91.8 2.9
Organic nitrogen compound 12 31.6 31.7 0.2
Organonitrogen compound 10 26.3 30.9 4.6
Carbonyl group 8 21.1 20.5 0.6
Organopnictogen compound 7 18.4 24.8 6.3
Benzenoid 5 13.2 27.2 14.0
Azacycle 4 10.5 14.0 3.4
Alcohol 4 10.5 12.0 1.5
Amine 3 7.9 1.8 6.1
Organoheterocyclic compound 3 7.9 14.6 6.7
Aromatic heteropolycyclic compound 3 7.9 15.4 7.5
Secondary alcohol 2 5.3 6.1 0.9
Oxacycle 1 2.6 13.8 11.2
Carboxylic acid ester 1 2.6 3.3 0.7
Aromatic homomonocyclic compound 1 2.6 0.1 2.5
1-hydroxy-2-unsubstituted benzenoid 1 2.6 2.5 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_102_"N_3,5-Dichlororsellinic acid" 492.9027 493.9100 None 1.000 0.158
LDB_625_"N_3,5-Dichlororsellinic acid" 234.9548 235.9621 None 0.973 0.792
LDB_603_Divaric acid 195.0702 196.0775 None 0.851 0.731
LDB_501_"N_3,5-Dichlororsellinic acid" 234.9565 235.9638 None 0.745 0.160
LDB_22_"N_3,5-Dichlororsellinic acid" 234.9565 235.9638 None 0.553 0.147
LDB_74_Divaric acid 195.0657 196.0730 None 0.551 0.723
LDB_227_Orsellinic acid 167.0344 168.0417 None 0.503 0.694
LDB_315_b-Orcinolcarboxylic acid 181.0501 182.0574 None 0.459 0.689
LDB_330_"N_2,4,6-Trihydroxyacetophenone" 167.0344 168.0417 None 0.455 0.676
LDB_746_Olivetolcarboxylic acid 223.0955 224.1027 None 0.408 0.645
LDB_795_Protolichesterinic acid 323.2208 324.2281 None 0.408 0.641
LDB_468_Murolic acid 367.2484 368.2557 None 0.390 0.632
LDB_431_Olivetolcarboxylic acid 223.0970 224.1043 None 0.369 0.647
LDB_793_Isoevernic acid 181.0491 182.0564 None 0.319 0.638
LDB_311_Isoevernic acid 181.0501 182.0574 None 0.301 0.635
LDB_788_Haemoventosine 303.0497 304.0570 None 0.276 0.632
LDB_529_Haemoventosine 303.0505 304.0578 None 0.254 0.632
LDB_361_Pulvinic acid 307.0606 308.0679 None 0.227 0.632
LDB_454_Emodin 269.0450 270.0523 None 0.221 0.650
LDB_181_Eugenitol 205.0501 206.0574 None 0.220 0.661
LDB_740_Rhizonic acid 195.0689 196.0762 None 0.212 0.632
LDB_565_5-Chlorodivaricatinic acid 243.0424 244.0497 None 0.192 0.632
LDB_427_Norlichexanthone 257.0450 258.0523 None 0.186 0.632
LDB_799_Picrolichenic acid 441.1870 442.1943 None 0.184 0.646
LDB_662_Pannaric acid 315.0491 316.0563 None 0.172 0.650
LDB_59_5-Chloroorsellinic acid 200.9955 202.0028 None 0.160 0.634
LDB_708_Eugenitol 205.0490 206.0563 None 0.145 0.640
LDB_734_Isomuronic acid 365.2306 366.2379 None 0.145 0.632
LDB_414_Strepsilin 269.0450 270.0523 None 0.123 0.632
LDB_405_Dihydropertusaric 367.2484 368.2557 None 0.121 0.632
LDB_776_Alpha-Alectoronic acid 511.1907 512.1979 None 0.107 0.662
LDB_402_"N_5,7-Dihydroxy-2,6,8-trimethylchromone" 219.0657 220.0730 None 0.100 0.632
LDB_553_Parietinic acid 313.0348 314.0421 None 0.097 0.632
LDB_610_Didymic acid 369.1672 370.1745 None 0.096 0.632
LDB_572_Nephromopsic acid 325.2379 326.2452 None 0.084 0.632
LDB_494_Salazinic acid 387.0352 388.0425 None 0.082 0.645
LDB_812_Erythroglaucin 299.0500 300.0573 None 0.074 0.632
LDB_425_Skyrin 537.0822 538.0895 None 0.057 0.632

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.