MS2LDA -

Mass2Motif: motif_49

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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, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

Short Annotation: 38 spectra, 16 molecules, 3 classes: 75.0% Paraconic acids, 18.8% Acids, 6.2% Terpenoids : Triterpenes

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 0.9896434184630417. 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_95.0850	0.248	CCCCCCC (34) CC1CCCC1C (1)
fragment_81.0750	0.215	CCCCCC (31) CCCC(C)C (1)
fragment_67.0550	0.148	CCCCC (30)
fragment_109.1050	0.104	CCCCCCCC (25) CCC1CCCC1C (1)
fragment_69.0750	0.059	CCCCC (18)
fragment_83.0850	0.049	CCCCCC (20)
fragment_123.1150	0.020	CCCCCCCCC (7) CC1CCCC(C)(C)C1 (1)
fragment_121.0650	0.016	C=C1COC(CCC)C1 (6) CCCC1C=C(C)CO1 (2)
fragment_221.2250	0.014	CCCCCCCCCCCCCCCC (5)
fragment_93.0750	0.012
loss_148.0350	0.008	C=C(CC(=O)O)C(=O)O.O (1) CC(CC(=O)O)C(=O)O.O (1)
loss_80.0450	0.008
fragment_304.2350	0.008
fragment_350.2450	0.007
loss_34.0350	0.007
fragment_122.0650	0.006
loss_52.0450	0.006
fragment_332.2250	0.006
fragment_137.1350	0.005	CCCCCCCCCC (2)
fragment_151.1450	0.005	CCCCCCCCCCC (2)
fragment_165.1650	0.004	CCCCCCCCCCCC (2)
fragment_256.2350	0.003
loss_128.0450	0.003
loss_54.0350	0.003	O.O.O (3)
fragment_315.2350	0.003	C=C(C=O)C(C=O)CCCCCCCCCCCCCCCC (3) CC(C=O)=C(C=O)CCCCCCCCCCCCCC(C)C (1)
loss_18.0150	0.002	O (13)
fragment_217.1250	0.002	C=C(C=O)C(C=O)CCCCCCCCC (2)
fragment_259.2450	0.002	C=CCCCCCCCCCCCCCCCCC (1)
fragment_286.2250	0.002
loss_98.0550	0.002
fragment_333.2450	0.002	CC(=O)CCCCCCCCCCCCCCC(C=O)C(C)C=O (3) C=C1C(=O)OC(CCCCCCCCCCCCCCC)C1C=O (3) CC1C(=O)OC(CCCCCCCCCCCCC(C)C)C=1C=O (1)
loss_110.0250	0.002	O.O=CO.O=CO (1)
loss_152.1450	0.002	CCCCCC(C)O.O.O (1)
fragment_314.2150	0.002
loss_70.0550	0.002
loss_108.0350	0.002
fragment_276.2450	0.002
loss_120.1150	0.002	CCCCC(C)O.O (1)
fragment_249.1450	0.002	C=C1C(=O)OC(CCCCCCCCC)C1C=O (1)

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	38	100	95.7	4.3
Carbonyl group	22	57.9	20	37.9
Alcohol	16	42.1	15.8	26.3
Aliphatic homopolycyclic compound	4	10.5	0.8	9.7
Oxacycle	3	7.9	18.7	10.8
Secondary alcohol	3	7.9	7.7	0.2
Heteroaromatic compound	2	5.3	5.4	0.1
Carboxylic acid ester	2	5.3	3.5	1.8
Oxane	2	5.3	2.7	2.6
Alpha	2	5.3	0.5	4.7
Polyol	2	5.3	3.0	2.3
Azacycle	1	2.6	9.1	6.5
Organic nitrogen compound	1	2.6	18.5	15.9
Organopnictogen compound	1	2.6	14.1	11.5
Organonitrogen compound	1	2.6	18.9	16.3
Organoheterocyclic compound	1	2.6	15.0	12.4

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_342_Murolic acid	369.2641	368.2568	None	0.898	0.895
LDB_225_Muronic acid	384.2750	383.2677	None	0.847	0.700
LDB_440_Dihydromuronic acid	369.2641	368.2568	None	0.526	0.776
LDB_437_Dihydropertusaric	369.2641	368.2568	None	0.374	0.722
LDB_439_Murolic acid	386.2906	385.2833	None	0.329	0.852
LDB_398_Isomuronic acid	367.2484	366.2411	None	0.326	0.661
LDB_231_Dihydromuronic acid	386.2906	385.2833	None	0.310	0.776
LDB_310_Nephrosteranic acid	299.2222	298.2149	None	0.276	0.687
LDB_457_Neodihydroprotolichesterinic acid	327.2535	326.2462	None	0.275	0.596
LDB_171_Dihydropertusaric	386.2906	385.2833	None	0.273	0.628
LDB_412_allo-Protolichesterinic acid	325.2379	324.2306	None	0.273	0.631
LDB_428_Nephromopsic acid	327.2535	326.2462	None	0.234	0.603
LDB_208_Nephrosteranic acid	340.2488	339.2415	None	0.234	0.694
LDB_446_Murolic acid	401.2903	400.2830	None	0.229	0.679
LDB_123_Muronic acid	367.2484	366.2411	None	0.216	0.529
LDB_150_Isomurolic acid	386.2906	385.2833	None	0.215	0.699
LDB_345_Pertusaric acid	367.2484	366.2411	None	0.214	0.518
LDB_228_Nephromopsic acid	359.2797	358.2724	None	0.211	0.551
LDB_318_Acaranoic acid	299.2222	298.2149	None	0.207	0.548
LDB_160_Roccellaric acid	327.2535	326.2462	None	0.187	0.446
LDB_202_allo-Protolichesterinic acid	366.2644	365.2571	None	0.185	0.618
LDB_105_Nephromopsic acid	368.2801	367.2728	None	0.176	0.533
LDB_269_Neodihydroprotolichesterinic acid	368.2801	367.2728	None	0.176	0.534
LDB_264_Isomuronic acid	384.2750	383.2677	None	0.161	0.710
LDB_400_Nephrosteranic acid	316.2488	315.2415	None	0.154	0.642
LDB_109_Isomurolic acid	369.2641	368.2568	None	0.147	0.520
LDB_146_Neodihydroprotolichesterinic acid	344.2801	343.2728	None	0.137	0.499
LDB_245_22-hydroxy-7-hopanone	443.3889	442.3816	None	0.137	0.564
LDB_214_Muronic acid	399.2747	398.2674	None	0.136	0.577
LDB_259_allo-Protolichesterinic acid	342.2644	341.2571	None	0.130	0.600
LDB_414_Roccellaric acid	368.2801	367.2728	None	0.130	0.399
LDB_129_Roccellaric acid	344.2801	343.2728	None	0.113	0.442
LDB_494_Isomurolic acid	369.2641	368.2568	None	0.106	0.597
LDB_444_Isorangiformic acid	387.2747	386.2674	None	0.098	0.397
LDB_361_Muronic acid	750.5156	749.5083	None	0.062	0.336
LDB_364_Rangiformic acid	404.3012	403.2939	None	0.061	0.327
LDB_455_Pertusaric acid	750.5156	749.5083	None	0.060	0.353
LDB_632_Dihydropertusaric	369.2641	368.2568	None	0.055	0.430

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.