Mass2Motif: motif_34

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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: 17 spectra, 11 molecules, 6 classes: 36.4% Cleavage Products of Depsides and Depsidones, 18.2% Quinones, 18.2% Acids, 9.1% Mycosporines, 9.1% Dibenzofuranes, 9.1% Depsidones

Short Annotation: 17 spectra, 11 molecules, 6 classes: 36.4% Cleavage Products of Depsides and Depsidones, 18.2% Quinones, 18.2% Acids, 9.1% Mycosporines, 9.1% Dibenzofuranes, 9.1% Depsidones

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 0.9226220156194367. 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
fragment_254.0250 0.096
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (3)
loss_35.9750 0.074
  • Cl (2)
loss_87.9850 0.065
loss_107.9650 0.064
  • C=O.Cl.O=CO (2)
loss_79.9650 0.063
  • Cl.O=CO (4)
loss_18.0150 0.054
  • O (2)
fragment_303.0450 0.037
  • Cc1cc(Oc2cc(C)c(Cl)c(O)c2C=O)c(C)cc1O (3)
fragment_287.0550 0.037
  • COc1cc(O)cc(c1)C(=O)c1cc(O)cc(c1)C(=O)O (3)
loss_151.9550 0.031
fragment_347.0350 0.029
  • Cc1cc(O)c(C)c2OC(=O)c3c(C)c(Cl)c(O)c(C=O)c3Oc12 (2)
fragment_226.0250 0.027
  • cc(O)c1C(=O)c2c(O)cccc2C(=O)c1c (3)
  • O=C(c1cccc(O)c1)c1cc(O)cc(O)c1 (1)
loss_87.0050 0.022
  • CO.cC(=O)O (2)
fragment_239.0750 0.019
loss_25.9750 0.018
  • C=O (1)
fragment_263.0150 0.015
  • Ccc1cOc2c(C=O)cc(Cl)c(C)c2C(=O)O1 (2)
loss_128.0150 0.013
  • Ccc(cO)C(=O)O.O (2)
fragment_198.0350 0.013
  • cc1cC(=O)c2ccc(cc2C1=O)OC (2)
loss_123.9550 0.011
  • C=O.Cl.O.O=CO (1)
loss_179.9450 0.011
fragment_258.0150 0.010
  • cc(O)c1cC(=O)c2cc(cc(O)c2C1=O)C(=O)O (2)
loss_151.9450 0.010
loss_43.9850 0.009
  • O=CO (4)
fragment_267.0650 0.009
  • Cc1ccc(C)c2Oc3cc(O)cc(C)c3C(=O)Oc12 (1)
loss_115.0050 0.009
  • O.O=C(O)cccO (2)
loss_144.0050 0.009
fragment_230.0250 0.009
  • cc1cC(=O)c2c(O)cc(cc2C1=O)C(=O)O (2)
fragment_247.0150 0.008
loss_94.9950 0.008
loss_85.9850 0.008
loss_58.0050 0.007
  • OCCO (1)
fragment_305.0350 0.006
loss_100.0150 0.006
fragment_291.0050 0.006
loss_63.0450 0.005
  • CO.CO (1)
loss_195.9450 0.005
fragment_211.0850 0.005
loss_55.0150 0.005
  • ccOC (1)
fragment_255.0250 0.005
  • O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 (1)
loss_83.0150 0.004
  • COcccO (1)
loss_195.9750 0.004
fragment_195.0550 0.004
fragment_257.0150 0.004
  • cc(O)c1cC(=O)c2cc(cc(O)c2C1=O)C(=O)O (1)
loss_114.9850 0.004
loss_121.0750 0.004
fragment_185.0050 0.003
  • Cc1cc(O)c(C=O)c(O)c1Cl (2)
fragment_243.1350 0.003
  • COC(C(C)=O)=C(C)NC(CO)CCC(N)=O (1)
fragment_99.0150 0.003
fragment_170.0350 0.003
fragment_145.0450 0.003
loss_156.0950 0.003
fragment_183.1050 0.003
loss_116.0050 0.002
fragment_197.0250 0.002
loss_194.9650 0.002
fragment_98.0650 0.002
  • CCCCC(N)=O (1)
fragment_75.0150 0.002
loss_128.0050 0.002
loss_142.9950 0.002
fragment_291.0150 0.002
loss_100.0050 0.002
fragment_196.0550 0.001
loss_58.9450 0.001
fragment_254.0950 0.001
fragment_228.1150 0.001
  • COC(=CNC(CO)CCC(N)=O)C(C)=O (1)
loss_73.0250 0.001
  • CC(O)CO (1)
fragment_195.0750 0.001
fragment_179.0250 0.001
fragment_170.0550 0.001
loss_131.0850 0.001
fragment_155.0750 0.001
loss_146.0650 0.001
fragment_91.9850 0.001
loss_17.9550 0.001
fragment_434.0550 0.001
fragment_771.2750 0.001
fragment_177.0750 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 17 100 100 0
Organooxygen compound 15 88.2 91.8 3.6
Benzenoid 6 35.3 27.2 8.1
Aromatic heteropolycyclic compound 4 23.5 15.4 8.1
Organic nitrogen compound 4 23.5 31.7 8.2
Organonitrogen compound 4 23.5 30.9 7.4
Heteroaromatic compound 3 17.6 5.3 12.4
Alcohol 2 11.8 12.0 0.2
Carboxylic acid ester 2 11.8 3.3 8.5
Organoheterocyclic compound 2 11.8 14.6 2.8
Oxacycle 2 11.8 13.8 2.1
Organopnictogen compound 2 11.8 24.8 13.0
Carbonyl group 2 11.8 20.5 8.7
Azacycle 2 11.8 14.0 2.2
Primary alcohol 1 5.9 0.5 5.4
Oxane 1 5.9 1.5 4.4
Secondary alcohol 1 5.9 6.1 0.2
O-glycosyl compound 1 5.9 0.9 5.0
Polyol 1 5.9 1.5 4.4
Acetal 1 5.9 1.1 4.8
Glycosyl compound 1 5.9 0.6 5.3
Amine 1 5.9 1.8 4.0

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_764_Chlorovirensic acid 391.0243 392.0315 None 0.890 0.308
LDB_184_Parietinic acid 627.0775 628.0848 None 0.710 0.182
LDB_153_Parietinic acid 313.0348 314.0421 None 0.685 0.251
LDB_553_Parietinic acid 313.0348 314.0421 None 0.648 0.243
LDB_629_Parietinic acid 313.0252 314.0324 None 0.647 0.191
LDB_412_Mycosporine glutaminol 301.1400 302.1473 None 0.633 0.092
LDB_452_Chlorovirensic acid 391.0221 392.0294 None 0.606 0.351
LDB_187_Chlorovirensic acid 391.0221 392.0294 None 0.590 0.382
LDB_41_Isoevernic acid 217.0268 218.0341 None 0.568 0.145
LDB_331_Strepsilin 305.0217 306.0290 None 0.550 0.202
LDB_403_Isorangiformic acid 367.2484 368.2557 None 0.378 0.067
LDB_433_Haematommic acid 195.0293 196.0366 None 0.374 0.065
LDB_59_5-Chloroorsellinic acid 200.9955 202.0028 None 0.333 0.125
LDB_22_"N_3,5-Dichlororsellinic acid" 234.9565 235.9638 None 0.290 0.120
LDB_450_Emodic acid 299.0192 300.0265 None 0.145 0.093
LDB_693_5-Chloroorsellinic acid 200.9942 202.0015 None 0.097 0.063
LDB_461_Roccellic acid 299.2222 300.2295 None 0.057 0.054

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.