Mass2Motif: motif_93

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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, 3 molecules, 1 class: 100.0% Acids

Short Annotation: 17 spectra, 3 molecules, 1 class: 100.0% Acids

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 0.928163498971659. 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_265.2550 0.346
  • CCCCCCCCCCCCCCC(C=O)CC (10)
  • CCCCCCCCCCCCCCCC(C)C=O (5)
fragment_353.2350 0.215
  • CCCCCCCCCCCCCCC(C=O)C(CC(=O)O)C(=O)O (6)
  • CCCCCCCCCCCCCCC(C(=O)O)C(C=O)CC(=O)O (4)
fragment_293.2150 0.065
  • CCCCCCCCCCCCCCC(C=O)CC(=O)O (9)
  • CCCCCCCCCCCCCCC(CC=O)C(=O)O (4)
loss_105.9850 0.047
  • O.O=CO.O=CO (2)
fragment_309.2450 0.047
  • CCCCCCCCCCCCCCC(C=O)C(C)C(=O)O (4)
  • CCCCCCCCCCCCCCC(CC=O)C(=O)OC (3)
  • CCCCCCCCCCCCCCC(CCC=O)C(=O)O (3)
fragment_255.2350 0.031
  • CCCCCCCCCCCCCCCC(=O)O (11)
fragment_371.2450 0.017
  • CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)C(=O)O (2)
fragment_59.0150 0.017
loss_92.0450 0.016
  • CC(=O)O.CO (4)
fragment_385.2650 0.015
  • CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)C(=O)OC (2)
  • CCCCCCCCCCCCCCC(C(=O)OC)C(CC(=O)O)C(=O)O (2)
fragment_71.0150 0.011
fragment_375.2150 0.009
loss_60.0150 0.007
loss_130.0250 0.006
  • COC(=O)CCC(=O)O (2)
  • C.O=C(O)CCC(=O)O (1)
loss_78.0250 0.006
loss_97.9950 0.006
fragment_71.0450 0.006
fragment_267.2350 0.006
  • CCCCCCCCCCCCCCC(C)C(=O)O (3)
  • CCCCCCCCCCCCCCCCC(=O)O (2)
  • CCCCCCCCCCCCCCCC(=O)OC (1)
fragment_294.2150 0.005
fragment_283.2650 0.005
  • CCCCCCCCCCCCCCCC(C)C(=O)O (3)
fragment_729.4550 0.005
loss_64.0450 0.005
fragment_124.0150 0.004
  • O=CCC(C=O)CC=O (3)
fragment_331.2250 0.003
fragment_115.0050 0.003
  • O=C(O)CCC(=O)O (6)
fragment_249.2250 0.003
  • CCCCCCCCCCCCCCCCC=O (4)
fragment_761.4850 0.003
loss_61.9950 0.003
fragment_97.9950 0.003
loss_87.9750 0.002
  • O=CO.O=CO (1)
loss_104.0050 0.002
loss_116.0050 0.002
  • O=C(O)CCC(=O)O (1)
fragment_83.0450 0.002
fragment_485.1850 0.001
fragment_71.0250 0.001
fragment_353.3250 0.001
loss_31.9350 0.001
fragment_393.2250 0.001
fragment_349.2350 0.001
  • CCCCCCCCCCCCCCC(C=O)C(CC=O)C(=O)OC (1)

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 17 100 91.8 8.2
Carbonyl group 5 29.4 20.5 8.9
Carboxylic acid ester 2 11.8 3.3 8.5
Alcohol 1 5.9 12.0 6.1
Oxane 1 5.9 1.5 4.4
Secondary alcohol 1 5.9 6.1 0.2
Oxacycle 1 5.9 13.8 8.0
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
Organoheterocyclic compound 1 5.9 14.6 8.7
Organic nitrogen compound 1 5.9 31.7 25.9
Organonitrogen compound 1 5.9 30.9 25
Aromatic heteropolycyclic compound 1 5.9 15.4 9.6

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_106_Norrangiformic acid 765.4765 766.4838 None 1.000 0.779
LDB_177_Norrangiformic acid 743.4946 744.5019 None 1.000 0.776
LDB_164_Rangiformic acid 793.5078 794.5151 None 1.000 0.772
LDB_212_Rangiformic acid 771.5259 772.5332 None 1.000 0.760
LDB_31_Isorangiformic acid 771.5259 772.5332 None 1.000 0.760
LDB_158_Isorangiformic acid 793.5078 794.5151 None 0.966 0.791
LDB_38_Norrangiformic acid 371.2434 372.2507 None 0.817 0.814
LDB_264_Norrangiformic acid 353.2328 354.2401 None 0.633 0.549
LDB_282_Isorangiformic acid 385.2590 386.2663 None 0.586 0.776
LDB_202_Rangiformic acid 385.2590 386.2663 None 0.581 0.770
LDB_385_Isorangiformic acid 385.2590 386.2663 None 0.567 0.742
LDB_729_Norrangiformic acid 371.2345 372.2417 None 0.435 0.705
LDB_439_Norrangiformic acid 353.2328 354.2401 None 0.401 0.470
LDB_375_Rangiformic acid 385.2590 386.2663 None 0.298 0.669
LDB_541_Norrangiformic acid 371.2434 372.2507 None 0.293 0.515
LDB_593_Rangiformic acid 385.2488 386.2560 None 0.201 0.449
LDB_804_Isorangiformic acid 385.2507 386.2580 None 0.136 0.399

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.