Mass2Motif: motif_56

Return to experiment gnps_binned_005

Mass2Motif Annotation

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.

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 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
  • O.O (34)

Counts of Classyfire Substituent terms

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

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap 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

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.

Result goes here: