Mass2Motif: motif_39

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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: Fragments indicative adenine (C5H6N5) substructure

Short Annotation: Fragments indicative adenine (C5H6N5) substructure

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 0.9999999999999998. 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_136.0625 0.572
  • Nc1ncnc2nc[nH]c12 (12)
  • Nc1ncnc2ncnc12 (4)
loss_84.0575 0.221
  • CC=C(C)CO (8)
  • CC(C)(C)C=O (1)
  • cncnc[nH] (1)
fragment_202.1075 0.054
  • CC(C)=CCNc1ncnc2nc[nH]c12 (5)
fragment_268.1025 0.032
  • Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O (2)
fragment_119.0375 0.027
  • c1ncc2[nH]cnc2n1 (5)
  • c1ncc2ncnc2n1 (2)
fragment_148.0625 0.018
  • CNc1ncnc2nc[nH]c12 (8)
  • CNc1ncnc2ncnc12 (1)
loss_72.0575 0.012
  • C=C(C)CO (7)
fragment_185.0825 0.010
  • cnc1cc(ncn1)NCC=C(C)C (6)
  • CC=C(C)COCC(O)C(O)CO (1)
loss_35.0375 0.009
  • O.[nH3] (6)
loss_18.0125 0.008
  • O (5)
  • o (1)
fragment_92.0225 0.005
  • Nc1ccncn1 (3)
loss_44.0375 0.005
  • [nH]cn (2)
loss_149.0675 0.004
  • N.OCC1OCC(O)C1O (1)
fragment_94.0425 0.003
  • Ncc1cnc[nH]1 (3)
  • Nc1ccncn1 (2)
fragment_220.1525 0.003
loss_131.0375 0.002
fragment_109.0525 0.002
  • nc(N)c1cnc[nH]1 (4)
  • nc1cncnc1N (1)
loss_183.0775 0.002
  • CO.Nc1ncnc2ncnc12.O (2)
loss_42.0225 0.002
  • ncn (2)
fragment_137.0625 0.002
fragment_164.9925 0.002
  • O=[PH](O)OC1COCC1O (1)
fragment_65.0125 0.001
  • c1c[nH]cn1 (2)
loss_71.0475 0.001
  • ncncN (2)
fragment_67.0275 0.001
  • c1c[nH]cn1 (2)
  • c1cncn1 (1)
loss_174.0625 0.001
  • ncnC1OC(CO)C(O)C1O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 12 70.6 83.8 13.2
Pyrimidine 12 70.6 5.6 65.0
Organic nitrogen compound 12 70.6 55.2 15.4
Organooxygen compound 12 70.6 68.7 1.9
Organopnictogen compound 12 70.6 53.3 17.3
Heteroaromatic compound 12 70.6 40.3 30.3
Aminopyrimidine 12 70.6 3.5 67.1
Imidolactam 12 70.6 3.8 66.7
Azole 12 70.6 9.0 61.6
Imidazole 12 70.6 5.4 65.1
Organonitrogen compound 12 70.6 54.9 15.7
Aromatic heteropolycyclic compound 12 70.6 38.3 32.3
Azacycle 12 70.6 36.1 34.5
Organic oxygen compound 12 70.6 71.2 0.7
6-alkylaminopurine 11 64.7 1.9 62.8
Secondary aliphatic/aromatic amine 11 64.7 3.5 61.2
Alcohol 11 64.7 21.0 43.7
Primary alcohol 11 64.7 9.9 54.8
Oxacycle 4 23.5 30.3 6.7
Imidazopyrimidine 3 17.6 1.9 15.8
6-aminopurine 3 17.6 1.5 16.1
Organoheterocyclic compound 3 17.6 37.2 19.5
Glycosyl compound 3 17.6 9.8 7.8
Purine 3 17.6 1.9 15.7
Monosaccharide 3 17.6 7.9 9.8
Secondary alcohol 3 17.6 16.9 0.7
Pentose monosaccharide 2 11.8 1.6 10.1
N-substituted imidazole 2 11.8 3.1 8.6
N-glycosyl compound 2 11.8 2.2 9.6
Oxolane 2 11.8 2.5 9.3
Purine nucleoside 1 5.9 1.0 4.9
Pentose phosphate 1 5.9 0.5 5.4
Organic phosphoric acid derivative 1 5.9 0.8 5.0
Monosaccharide phosphate 1 5.9 0.5 5.4
Phosphoric acid ester 1 5.9 0.7 5.2
Ribonucleoside 3'-phosphate 1 5.9 0.0 5.8
Alkyl phosphate 1 5.9 0.7 5.2
Organic oxide 1 5.9 59.3 53.4
Primary aromatic amine 1 5.9 4.4 1.5
Amine 1 5.9 27.0 21.1
Primary amine 1 5.9 11.4 5.6
Monoalkyl phosphate 1 5.9 0.6 5.3
Hexose monosaccharide 1 5.9 3.8 2.1
Acetal 1 5.9 9.9 4.0
Fatty acyl glycoside of mono- or disaccharide 1 5.9 0.8 5.1
Oxane 1 5.9 9.2 3.3
Alkyl glycoside 1 5.9 0.8 5.1
O-glycosyl compound 1 5.9 7.6 1.7
Polyol 1 5.9 10.5 4.6
Furan 1 5.9 1.9 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
metabolights_0044.ms 220.1193 220.1193 metabolights_0044 0.921 0.935
washington_0559.ms 220.1193 220.1193 washington_0559 0.860 0.871
mpi_0089.ms 220.1193 220.1193 mpi_0089 0.707 0.905
riken_0621.ms 220.1198 220.1198 riken_0621 0.702 0.869
washington_0551.ms 220.1193 220.1193 washington_0551 0.655 0.887
mpi_0047.ms 220.1193 220.1193 mpi_0047 0.629 0.908
eawag_0206.ms 401.2435 401.2435 eawag_0206 0.383 0.221
ipb_0126.ms 268.1040 268.1040 ipb_0126 0.313 0.605
ufz_0051.ms 136.0618 136.0618 ufz_0051 0.295 0.631
ufz_0109.ms 136.0618 136.0618 ufz_0109 0.270 0.619
washington_0565.ms 220.1193 220.1193 washington_0565 0.227 0.793
washington_0601.ms 352.1616 352.1616 washington_0601 0.207 0.590
metabolights_0006.ms 348.0704 348.0704 metabolights_0006 0.205 0.605
eawag_0608.ms 268.1040 268.1040 eawag_0608 0.180 0.650
mpi_0062.ms 220.1193 220.1193 mpi_0062 0.097 0.824
mpi_0079.ms 382.1721 382.1721 mpi_0079 0.059 0.884
washington_0444.ms 216.0880 216.0880 washington_0444 0.054 0.598

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.