The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.
Annotation: Double water loss i.e. 2*H20 – Generic feature for metabolites containing several free OH groups attached to a aliphatic chain like sugars.
Short Annotation: Double water loss i.e. 2*H20 – Generic feature for metabolites containing several free OH groups attached to a aliphatic chain like sugars.
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 1.0. 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 |
|---|---|---|
| loss_36.0225 | 1.000 |
|
| Term name | Count in motif | Percentage in motif | Percentage in experiment | Absolute difference |
|---|---|---|---|---|
| Hydrocarbon derivative | 28 | 75.7 | 78.1 | 2.5 |
| Organic oxygen compound | 26 | 70.3 | 69.8 | 0.5 |
| Organooxygen compound | 26 | 70.3 | 68.4 | 1.9 |
| Organic oxide | 23 | 62.2 | 62.0 | 0.2 |
| Secondary alcohol | 22 | 59.5 | 14.3 | 45.1 |
| Alcohol | 21 | 56.8 | 18.9 | 37.8 |
| Carboxylic acid derivative | 16 | 43.2 | 35.2 | 8.0 |
| Carbonyl group | 15 | 40.5 | 41.3 | 0.8 |
| Ketone | 12 | 32.4 | 11.9 | 20.6 |
| Monocarboxylic acid or derivatives | 11 | 29.7 | 19.7 | 10.1 |
| Oxacycle | 10 | 27.0 | 27.5 | 0.5 |
| Carboxylic acid | 9 | 24.3 | 13.3 | 11.0 |
| Cyclic alcohol | 9 | 24.3 | 5.3 | 19.1 |
| Aliphatic homopolycyclic compound | 9 | 24.3 | 3.7 | 20.7 |
| Benzenoid | 9 | 24.3 | 45.0 | 20.7 |
| Carboxylic acid ester | 9 | 24.3 | 13.9 | 10.4 |
| Aromatic heteropolycyclic compound | 9 | 24.3 | 40.3 | 16.0 |
| Lactone | 9 | 24.3 | 12.7 | 11.6 |
| Tertiary alcohol | 9 | 24.3 | 5.5 | 18.8 |
| Organoheterocyclic compound | 9 | 24.3 | 38.0 | 13.7 |
| Primary alcohol | 9 | 24.3 | 5.5 | 18.8 |
| 1-hydroxy-2-unsubstituted benzenoid | 8 | 21.6 | 8.9 | 12.7 |
| Vinylogous acid | 8 | 21.6 | 5.4 | 16.2 |
| Polyol | 7 | 18.9 | 4.9 | 14.0 |
| Ether | 7 | 18.9 | 30.9 | 12.0 |
| Organopnictogen compound | 7 | 18.9 | 46.6 | 27.7 |
| Oxosteroid | 6 | 16.2 | 3.9 | 12.4 |
| 3-oxosteroid | 6 | 16.2 | 3.3 | 12.9 |
| Cyclic ketone | 6 | 16.2 | 5.2 | 11.0 |
| Alkyl aryl ether | 5 | 13.5 | 24.7 | 11.2 |
| Anisole | 5 | 13.5 | 13.4 | 0.1 |
| Organic nitrogen compound | 5 | 13.5 | 60.8 | 47.3 |
| Organonitrogen compound | 5 | 13.5 | 60.8 | 47.2 |
| Progestogin-skeleton | 5 | 13.5 | 2.5 | 11.0 |
| Alpha-hydroxy ketone | 5 | 13.5 | 1.6 | 11.9 |
| 11-hydroxysteroid | 5 | 13.5 | 1.8 | 11.7 |
| Pregnane-skeleton | 5 | 13.5 | 1.2 | 12.4 |
| 20-oxosteroid | 5 | 13.5 | 2.5 | 11.0 |
| 21-hydroxysteroid | 5 | 13.5 | 1.1 | 12.4 |
| 1-hydroxy-4-unsubstituted benzenoid | 4 | 10.8 | 5.3 | 5.5 |
| Azacycle | 4 | 10.8 | 46.4 | 35.6 |
| Aryl alkyl ketone | 4 | 10.8 | 3.2 | 7.6 |
| Aryl ketone | 4 | 10.8 | 4.6 | 6.2 |
| 3-oxo-delta-1,4-steroid | 4 | 10.8 | 1.5 | 9.3 |
| 17-hydroxysteroid | 4 | 10.8 | 1.7 | 9.1 |
| Delta-1,4-steroid | 4 | 10.8 | 1.5 | 9.3 |
| 2-benzopyran | 3 | 8.1 | 0.7 | 7.4 |
| Aralkylamine | 3 | 8.1 | 10.5 | 2.4 |
| Phenylbutylamine | 3 | 8.1 | 0.8 | 7.3 |
| Amine | 3 | 8.1 | 25.0 | 16.9 |
| Phenylpropane | 3 | 8.1 | 1.6 | 6.5 |
| Diphenylmethane | 3 | 8.1 | 2.1 | 6.0 |
| Aromatic heteromonocyclic compound | 3 | 8.1 | 14.3 | 6.2 |
| Piperidine | 3 | 8.1 | 9.4 | 1.3 |
| Aromatic alcohol | 3 | 8.1 | 1.9 | 6.2 |
| Tertiary amine | 3 | 8.1 | 14.6 | 6.5 |
| Tertiary aliphatic amine | 3 | 8.1 | 13.7 | 5.6 |
| Butyrophenone | 3 | 8.1 | 0.6 | 7.5 |
| Depsidone | 3 | 8.1 | 0.1 | 8.0 |
| 1,4-dioxepine | 3 | 8.1 | 0.1 | 8.0 |
| Hydroxybenzoic acid | 3 | 8.1 | 0.4 | 7.7 |
| Diaryl ether | 3 | 8.1 | 0.8 | 7.3 |
| Dioxepine | 3 | 8.1 | 0.1 | 8.0 |
| Salicylic acid or derivatives | 3 | 8.1 | 0.5 | 7.6 |
| Primary aliphatic amine | 3 | 8.1 | 2.8 | 5.3 |
| Aliphatic acyclic compound | 3 | 8.1 | 1.9 | 6.2 |
| Primary amine | 3 | 8.1 | 6.3 | 1.8 |
| 1,2-aminoalcohol | 3 | 8.1 | 3.3 | 4.8 |
| Phenol | 3 | 8.1 | 6.8 | 1.3 |
| 7-hydroxysteroid | 2 | 5.4 | 0.1 | 5.3 |
| Hydroxysteroid | 2 | 5.4 | 2.3 | 3.1 |
| 3-hydroxysteroid | 2 | 5.4 | 0.6 | 4.8 |
| Dihydroxy bile acid, alcohol, or derivatives | 2 | 5.4 | 0.1 | 5.3 |
| 1,2-diol | 2 | 5.4 | 0.8 | 4.6 |
| Macrolide | 2 | 5.4 | 1.6 | 3.8 |
| Tertiary carboxylic acid amide | 2 | 5.4 | 12.0 | 6.6 |
| Dialkyl ether | 2 | 5.4 | 7.7 | 2.3 |
| Aliphatic heteropolycyclic compound | 2 | 5.4 | 3.5 | 1.9 |
| Carboxamide group | 2 | 5.4 | 24.1 | 18.7 |
| Amino acid or derivatives | 2 | 5.4 | 10.7 | 5.3 |
| Amino acid | 2 | 5.4 | 2.9 | 2.5 |
| Phenol ether | 2 | 5.4 | 13.0 | 7.6 |
| Enol | 2 | 5.4 | 0.9 | 4.5 |
| Alpha,beta-unsaturated carboxylic ester | 1 | 2.7 | 2.9 | 0.2 |
| Diterpenoid | 1 | 2.7 | 0.8 | 1.9 |
| Enoate ester | 1 | 2.7 | 2.9 | 0.2 |
| Pyran | 1 | 2.7 | 10.7 | 8.0 |
| Diterpene lactone | 1 | 2.7 | 0.6 | 2.1 |
| Oxirane | 1 | 2.7 | 1.2 | 1.5 |
| Dicarboxylic acid or derivatives | 1 | 2.7 | 4.2 | 1.5 |
| Alpha-hydroxy acid | 1 | 2.7 | 0.1 | 2.6 |
| Cyclohexanol | 1 | 2.7 | 0.3 | 2.4 |
| Hydroxy acid | 1 | 2.7 | 0.7 | 2.0 |
| Aliphatic homomonocyclic compound | 1 | 2.7 | 0.4 | 2.3 |
| Quinic acid | 1 | 2.7 | 0.1 | 2.7 |
| 1,3-aminoalcohol | 1 | 2.7 | 0.4 | 2.3 |
| 1-naphthol | 1 | 2.7 | 0.4 | 2.3 |
| Aromatic homopolycyclic compound | 1 | 2.7 | 2.3 | 0.4 |
| Bile acid, alcohol, or derivatives | 1 | 2.7 | 0.1 | 2.7 |
| 12-oxosteroid | 1 | 2.7 | 0.0 | 2.7 |
| 7-oxosteroid | 1 | 2.7 | 0.1 | 2.7 |
| Phthalide | 1 | 2.7 | 0.7 | 2.0 |
| Acetal | 1 | 2.7 | 4.4 | 1.7 |
| Isocoumaran | 1 | 2.7 | 0.7 | 2.0 |
| Isobenzofuran | 1 | 2.7 | 0.0 | 2.7 |
| Oxane | 1 | 2.7 | 3.4 | 0.7 |
| Isobenzofuranone | 1 | 2.7 | 0.5 | 2.2 |
| Benzofuranone | 1 | 2.7 | 0.5 | 2.2 |
| Ketal | 1 | 2.7 | 0.9 | 1.8 |
| Dihydroxybenzoic acid | 1 | 2.7 | 0.2 | 2.5 |
| Cyclohexenone | 1 | 2.7 | 2.3 | 0.4 |
| 3-oxo-delta-4-steroid | 1 | 2.7 | 1.2 | 1.5 |
| Delta-4-steroid | 1 | 2.7 | 1.2 | 1.5 |
| Ergostane-skeleton | 1 | 2.7 | 0.0 | 2.7 |
| Dialkyl peroxide | 1 | 2.7 | 0.1 | 2.6 |
| Ortho-dioxane | 1 | 2.7 | 0.0 | 2.7 |
| Alpha-amino acid or derivatives | 1 | 2.7 | 9.6 | 6.9 |
| Benzazepine | 1 | 2.7 | 0.5 | 2.2 |
| Alkanolamine | 1 | 2.7 | 1.1 | 1.6 |
| Pyrroloindole | 1 | 2.7 | 0.4 | 2.3 |
| Lactam | 1 | 2.7 | 10.3 | 7.6 |
| Piperazine | 1 | 2.7 | 2.9 | 0.2 |
| Azepine | 1 | 2.7 | 0.9 | 1.8 |
| Pyrrolidine | 1 | 2.7 | 5.8 | 3.1 |
| Pyrrole | 1 | 2.7 | 7.6 | 4.9 |
| 2,5-dioxopiperazine | 1 | 2.7 | 0.5 | 2.3 |
| 1,4-diazinane | 1 | 2.7 | 2.9 | 0.2 |
| Indole | 1 | 2.7 | 6.9 | 4.2 |
| N-alkylpiperazine | 1 | 2.7 | 3.1 | 0.4 |
| Azetidine | 1 | 2.7 | 0.7 | 2.0 |
| Dioxopiperazine | 1 | 2.7 | 0.5 | 2.3 |
| Heteroaromatic compound | 1 | 2.7 | 36.8 | 34.1 |
| Dialkylarylamine | 1 | 2.7 | 3.4 | 0.7 |
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.
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 |
|---|---|---|---|---|---|
| CCMSLIB00000005526.ms | 393.2999 | 393.2999 | Ursodiol M+H | 0.425 | 1.000 |
| CCMSLIB00000005523.ms | 393.2999 | 393.2999 | Ursodiol M+H | 0.300 | 0.999 |
| CCMSLIB00000478421.ms | 293.1020 | 293.1020 | _120107 M+H | 0.270 | 1.000 |
| CCMSLIB00000085072.ms | 472.3210 | 472.3210 | MLS001148415-01! M+H | 0.209 | 1.000 |
| CCMSLIB00000478420.ms | 293.1020 | 293.1020 | _120106 M+H | 0.187 | 1.000 |
| CCMSLIB00000424878.ms | 850.5311 | 850.5311 | Tolytoxin M+H | 0.179 | 1.000 |
| CCMSLIB00000085849.ms | 502.2952 | 502.2952 | MLS001306422-01!138452-21-8 M+H | 0.173 | 1.000 |
| CCMSLIB00000079520.ms | 457.1857 | 457.1857 | "MLS001049101-01!3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid" M+H | 0.127 | 1.000 |
| CCMSLIB00000085405.ms | 502.2952 | 502.2952 | MLS001165756-01!fexofenadine M+H | 0.124 | 0.999 |
| CCMSLIB00000081718.ms | 193.0707 | 193.0707 | Quinic acid M+H | 0.123 | 1.000 |
| CCMSLIB00000077198.ms | 318.3003 | 318.3003 | Phytosphingosine M+H | 0.121 | 1.000 |
| CCMSLIB00000078791.ms | 457.1857 | 457.1857 | NCGC00160140-01!LOBARIC ACID M+H | 0.110 | 1.000 |
| CCMSLIB00000084972.ms | 300.2897 | 300.2897 | MLS001332469-01!D-Sphingosine123-78-4 M+H | 0.108 | 1.000 |
| CCMSLIB00000079527.ms | 575.1184 | 575.1184 | MLS000563067-01! M+H | 0.101 | 1.000 |
| CCMSLIB00000080282.ms | 457.1857 | 457.1857 | "MLS002473170-01!3-hydroxy-9-methoxy-6-oxo-8-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid" M+H | 0.097 | 0.999 |
| CCMSLIB00000079041.ms | 403.2479 | 403.2479 | "(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid" [M+H] | 0.091 | 0.999 |
| CCMSLIB00000079465.ms | 361.0918 | 361.0918 | MLS000563187-01! M+H | 0.090 | 1.000 |
| CCMSLIB00000081251.ms | 233.1172 | 233.1172 | 3',4',5',6'-tetrahydro-6',6'-dimethyl-spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3-one M+H | 0.084 | 1.000 |
| CCMSLIB00000075328.ms | 1225.5978 | 1225.5978 | Syringomycin E M+H | 0.073 | 1.000 |
| CCMSLIB00000478501.ms | 211.0601 | 211.0601 | "4,7-dihydroxymellein_130075" M+H | 0.072 | 1.000 |
| CCMSLIB00000077202.ms | 300.2897 | 300.2897 | C18_Sphingosine M+H | 0.071 | 1.000 |
| CCMSLIB00000478075.ms | 443.3156 | 443.3156 | Paxisterol_120160 M+H | 0.071 | 0.992 |
| CCMSLIB00000078917.ms | 323.1853 | 323.1853 | "(7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one" [M+H] | 0.069 | 0.997 |
| CCMSLIB00000004253.ms | 375.2166 | 375.2166 | Methylprednisolone M+H | 0.063 | 1.000 |
| CCMSLIB00000579774.ms | 351.2166 | 351.2166 | Andrographolide M+H | 0.063 | 1.000 |
| CCMSLIB00000077197.ms | 283.2632 | 283.2632 | Oleic_acid M+H | 0.062 | 1.000 |
| CCMSLIB00000085122.ms | 416.2795 | 416.2795 | MLS001332578-01!Salmeterol xinafoate94749-08-3 M+H | 0.062 | 1.000 |
| CCMSLIB00000006867.ms | 349.1646 | 349.1646 | Abyssomicin H M+H | 0.060 | 1.000 |
| CCMSLIB00000079072.ms | 347.2217 | 347.2217 | 50-22-6 [M+H] | 0.057 | 1.000 |
| CCMSLIB00000478084.ms | 429.3363 | 429.3363 | Ergosterol Peroxide_120246 M+H | 0.057 | 1.000 |
| CCMSLIB00000079220.ms | 416.2795 | 416.2795 | Salmeterol [M+H] | 0.054 | 1.000 |
| CCMSLIB00000004495.ms | 361.2010 | 361.2010 | Prednisolone M+H | 0.054 | 1.000 |
| CCMSLIB00000078262.ms | 375.2166 | 375.2166 | Methylprednisolone [M+H] | 0.053 | 1.000 |
| CCMSLIB00000478541.ms | 403.2843 | 403.2843 | Terpestacin_130136 M+H | 0.052 | 0.992 |
| CCMSLIB00000078265.ms | 361.2010 | 361.2010 | Prednisolone (Hydroretrocortine) [M+H] | 0.052 | 1.000 |
| CCMSLIB00000478068.ms | 567.2602 | 567.2602 | Okaramine B_120148 M+H | 0.052 | 1.000 |
| CCMSLIB00000531488.ms | 1334.5971 | 1334.5971 | Pyoverdin Pa A M+H | 0.050 | 1.000 |
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.