Mass2Motif: motif_50

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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: 22 spectra, 9 molecules, 2 classes: 88.9% Pulvinic Acid Derivatives, 11.1% Chromanes and Chromones

Short Annotation: 22 spectra, 9 molecules, 2 classes: 88.9% Pulvinic Acid Derivatives, 11.1% Chromanes and Chromones

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 0.9632703511834074. 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_207.0850 0.249
fragment_263.0750 0.220
  • O=C1OC(=Cc2ccccc2)C(O)=C1c1ccccc1 (15)
  • O=C1Oc2ccccc2C1=CC(O)=Cc1ccccc1 (1)
fragment_235.0750 0.099
  • OC(=Cc1ccccc1)C(O)=Cc1ccccc1 (16)
  • O=C(Cc1ccccc1)OC=Cc1ccccc1 (4)
fragment_291.0650 0.077
  • O=CC(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (15)
  • O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1 (3)
fragment_178.0750 0.042
loss_101.0150 0.036
loss_45.0250 0.026
fragment_179.0850 0.025
loss_187.0850 0.021
  • C=O.CC(C)CC(NC=O)C(=O)O (2)
loss_83.9850 0.018
fragment_223.0650 0.018
  • Cc1c(cc2occc(=O)c2c1O)OCO (1)
loss_159.0950 0.018
loss_159.0850 0.017
loss_130.0150 0.014
loss_73.0150 0.013
fragment_145.0250 0.012
  • O=CC(=CO)c1ccccc1 (11)
  • C=C(C(=O)O)c1ccccc1 (4)
fragment_132.1050 0.011
  • CC(C)CC(N)C(=O)O (5)
fragment_89.0350 0.009
  • Cc1ccccc1 (10)
loss_131.0950 0.009
  • CC(C)CC(N)C(=O)O (2)
fragment_217.0650 0.006
  • OC(C=Cc1ccccc1)=Cc1ccccc1 (7)
loss_129.0050 0.005
fragment_376.1550 0.004
  • CC(C)CCNC(=O)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (3)
fragment_117.0350 0.003
  • OC=Cc1ccccc1 (7)
  • O=CCc1ccccc1 (3)
fragment_404.1550 0.002
  • CC(C)CC(NC(=O)C(=C1C=C(C(=O)O1)c1ccccc1)c1ccccc1)C(=O)O (2)
  • CC(C)CC(C=O)NC(=O)C(=C1OC(=O)C(=C1O)c1ccccc1)c1ccccc1 (1)
loss_111.9850 0.002
loss_163.0650 0.002
loss_112.9850 0.001
fragment_245.0650 0.001
  • O=C1OC(=Cc2ccccc2)C=C1c1ccccc1 (4)
loss_91.0250 0.001
fragment_91.9750 0.001
fragment_247.0850 0.001
  • CC(=O)OCC1OCC(OC(C)=O)C(O)C1O (1)
loss_191.0550 0.001
  • O=CNC(Cc1ccccc1)C(=O)O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 22 100 100 0
Organooxygen compound 22 100 95.7 4.3
Organic nitrogen compound 9 40.9 18.5 22.4
Benzenoid 8 36.4 22.0 14.4
Organonitrogen compound 7 31.8 18.9 12.9
Organopnictogen compound 6 27.3 14.1 13.2
Carbonyl group 5 22.7 20 2.7
Oxacycle 2 9.1 18.7 9.6
Carboxylic acid ester 1 4.5 3.5 1.1
Aromatic heteropolycyclic compound 1 4.5 10.3 5.8

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_644_Roccellin 470.1662 469.1589 None 0.955 0.019
LDB_248_Pulvinic acid dilactone 308.0923 307.0850 None 0.947 0.839
LDB_599_Norepanorin 422.1604 421.1531 None 0.933 0.786
LDB_275_Norepanorin 422.1604 421.1531 None 0.908 0.791
LDB_557_Pulvinic acid dilactone 308.0923 307.0850 None 0.882 0.832
LDB_311_Pulvinic acid dilactone 291.0657 290.0584 None 0.824 0.687
LDB_638_Epanorin 436.1760 435.1687 None 0.679 0.705
LDB_630_Norrhizocarpic acid 473.1713 472.1640 None 0.586 0.712
LDB_604_Epanorin 453.2026 452.1953 None 0.578 0.681
LDB_515_Pulvinic acid 309.0763 308.0690 None 0.517 0.742
LDB_241_Norepanorin 860.3394 859.3321 None 0.479 0.608
LDB_373_Norepanorin 843.3129 842.3057 None 0.371 0.670
LDB_251_Norepanorin 439.1869 438.1796 None 0.340 0.658
LDB_717_Vulpinic acid 355.1182 354.1109 None 0.295 0.657
LDB_249_Vulpinic acid 355.1182 354.1109 None 0.286 0.657
LDB_329_Vulpinic acid 340.1185 339.1112 None 0.257 0.522
LDB_120_Pulvinic acid dilactone 323.0919 322.0846 None 0.158 0.232
LDB_703_Rhizocarpic acid 470.1604 469.1531 None 0.137 0.182
LDB_296_Calycin 307.0606 306.0533 None 0.115 0.485
LDB_268_Epanorin 888.3707 887.3635 None 0.113 0.355
LDB_658_Norrhizocarpic acid 456.1447 455.1374 None 0.111 0.165
LDB_351_Norrhizocarpic acid 456.1447 455.1374 None 0.066 0.123

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.