Mass2Motif: motif_12

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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: Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud)

Short Annotation: Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud)

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 0.9999999999999996. 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_114.0925 0.590
  • CCN1CCOCC1 (3)
  • CC(C)CCNC=O (3)
  • CC(=O)N1CCCC1 (1)
  • O=CN1CCCCC1 (1)
  • NCCCCCC=O (1)
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  • CCCCC(=O)NC (1)
loss_59.0375 0.185
  • CC(N)=O (10)
  • CNC=O (2)
  • N.O.cc (1)
fragment_72.0425 0.138
  • CN(C)C=O (6)
fragment_60.0425 0.087

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxygen compound 22 75.9 69.8 6.1
Hydrocarbon derivative 22 75.9 78.1 2.3
Organooxygen compound 22 75.9 68.4 7.5
Organic nitrogen compound 21 72.4 60.8 11.6
Organonitrogen compound 21 72.4 60.8 11.7
Organopnictogen compound 18 62.1 46.6 15.5
Organic oxide 18 62.1 62.0 0.1
Carbonyl group 17 58.6 41.3 17.3
Benzenoid 9 31.0 45.0 14.0
Secondary carboxylic acid amide 8 27.6 15.3 12.3
Carboxamide group 8 27.6 24.1 3.5
Aromatic homomonocyclic compound 7 24.1 9.6 14.5
Azacycle 7 24.1 46.4 22.3
Carboxylic acid derivative 7 24.1 35.2 11.1
Ether 6 20.7 30.9 10.2
Organoheterocyclic compound 6 20.7 38.0 17.4
Oxacycle 6 20.7 27.5 6.8
Carbonic acid derivative 5 17.2 2.6 14.7
Heteroaromatic compound 5 17.2 36.8 19.6
Aromatic heteropolycyclic compound 5 17.2 40.3 23.1
Carboxylic acid ester 5 17.2 13.9 3.3
Organohalogen compound 4 13.8 14.1 0.3
Urea 4 13.8 2.8 11.0
Organochloride 4 13.8 8.7 5.1
N-phenylurea 4 13.8 0.4 13.4
Organic 1,3-dipolar compound 4 13.8 9.9 3.9
Propargyl-type 1,3-dipolar organic compound 4 13.8 9.9 3.9
Monocyclic benzene moiety 4 13.8 26.6 12.8
Alkyl aryl ether 4 13.8 24.7 10.9
Fatty acid ester 4 13.8 2.5 11.3
Fatty acyl 4 13.8 5.9 7.9
Dicarboxylic acid or derivatives 4 13.8 4.2 9.6
Lactone 4 13.8 12.7 1.1
Halobenzene 3 10.3 6.1 4.2
Aryl chloride 3 10.3 7.2 3.2
Chlorobenzene 3 10.3 4.2 6.2
Phenoxy compound 3 10.3 11.4 1.0
Phenol ether 3 10.3 13.0 2.6
Aryl halide 3 10.3 10.8 0.4
Carboximidic acid derivative 3 10.3 4.9 5.4
Anisole 3 10.3 13.4 3.1
Carboximidic acid 3 10.3 3.9 6.4
Pyrrole 3 10.3 7.6 2.7
Aliphatic heteromonocyclic compound 3 10.3 2.2 8.2
N-formyl-alpha-amino acid 3 10.3 0.1 10.3
N-formyl-alpha amino acid or derivatives 3 10.3 0.1 10.3
Alpha-amino acid ester 3 10.3 1.5 8.8
Oxetane 3 10.3 0.4 10.0
Beta_propiolactone 3 10.3 0.1 10.3
Leucine or derivatives 3 10.3 0.7 9.7
Aliphatic acyclic compound 3 10.3 1.9 8.4
Aromatic heteromonocyclic compound 2 6.9 14.3 7.4
Dialkylarylamine 2 6.9 3.4 3.5
N-acetyl-2-arylethylamine 2 6.9 0.1 6.8
Aromatic homopolycyclic compound 2 6.9 2.3 4.6
Naphthalene 2 6.9 1.9 5.0
3-alkylindole 2 6.9 4.9 2.0
Substituted pyrrole 2 6.9 3.9 3.0
Indole 2 6.9 6.9 0.0
Amine 2 6.9 25.0 18.1
Monocarboxylic acid or derivatives 2 6.9 19.7 12.8
Tertiary amine 2 6.9 14.6 7.7
Alcohol 2 6.9 18.9 12.0
Tertiary carboxylic acid amide 2 6.9 12.0 5.1
Diphenylether 1 3.4 0.3 3.1
Diaryl ether 1 3.4 0.8 2.6
Isourea 1 3.4 1.1 2.4
1,2-dichlorobenzene 1 3.4 0.4 3.1
Toluene 1 3.4 2.3 1.1
Phenylpropane 1 3.4 1.6 1.8
Cumene 1 3.4 0.2 3.2
Carbamic acid ester 1 3.4 1.7 1.8
Pyrimidine 1 3.4 4.5 1.0
Aminopyrimidine 1 3.4 2.3 1.1
2-heteroaryl carboxamide 1 3.4 1.2 2.2
Beta-carboline 1 3.4 2.4 1.1
Pyridine carboxylic acid or derivatives 1 3.4 1.7 1.7
Pyridine 1 3.4 8.5 5.0
1-hydroxy-2-unsubstituted benzenoid 1 3.4 8.9 5.4
Hydroxyindole 1 3.4 0.6 2.9
Guanidine 1 3.4 0.9 2.5
Phenol ester 1 3.4 0.3 3.1
Benzoyl 1 3.4 7.2 3.8
Benzoate ester 1 3.4 1.5 1.9
Imine 1 3.4 1.6 1.8
Carboximidamide 1 3.4 2.0 1.4
Amino acid or derivatives 1 3.4 10.7 7.2
Morpholine 1 3.4 0.8 2.6
Dialkyl ether 1 3.4 7.7 4.2
Tertiary aliphatic amine 1 3.4 13.7 10.3
Benzopyran 1 3.4 10.7 7.3
Secondary alcohol 1 3.4 14.3 10.9
Pyranochromene 1 3.4 1.0 2.4
N-acyl-piperidine 1 3.4 3.4 0.0
Chromane 1 3.4 1.8 1.6
Pyranone 1 3.4 10.1 6.6
Pyran 1 3.4 10.7 7.2
Piperidine 1 3.4 9.4 5.9
Angular pyranocoumarin 1 3.4 0.9 2.6
1-benzopyran 1 3.4 10.7 7.3
2,2-dimethyl-1-benzopyran 1 3.4 1.5 1.9
Dithiophosphate s-ester 1 3.4 0.1 3.3
Organosulfur compound 1 3.4 7.6 4.1
Dithiophosphate o-ester 1 3.4 0.1 3.3
Sulfenyl compound 1 3.4 2.7 0.7
Organothiophosphorus compound 1 3.4 0.1 3.3
Alkyl halide 1 3.4 3.3 0.1
Aralkylamine 1 3.4 10.5 7.0
Alpha-amino acid 1 3.4 0.6 2.9
Amino acid 1 3.4 2.9 0.5
Carboxylic acid 1 3.4 13.3 9.8
Nitrogen mustard 1 3.4 0.1 3.3
Alkyl chloride 1 3.4 1.2 2.2
Tertiary aliphatic/aromatic amine 1 3.4 2.2 1.3
3-phenylpropanoic-acid 1 3.4 1.4 2.0
Aniline or substituted anilines 1 3.4 3.6 0.1
Primary aliphatic amine 1 3.4 2.8 0.6
Phenylalanine or derivatives 1 3.4 1.6 1.8
Primary amine 1 3.4 6.3 2.9
Amphetamine or derivatives 1 3.4 2.8 0.7
N-acyl-amine 1 3.4 2.3 1.2
Aurone 1 3.4 0.3 3.2
Ketone 1 3.4 11.9 8.4
Methoxybenzene 1 3.4 7.9 4.4
N-acylpyrrolidine 1 3.4 1.8 1.6
Pyrrolidine 1 3.4 5.8 2.4
Dimethoxybenzene 1 3.4 1.7 1.8
Aryl ketone 1 3.4 4.6 1.1
Primary alcohol 1 3.4 5.5 2.0
M-dimethoxybenzene 1 3.4 0.6 2.9
Coumaran 1 3.4 1.0 2.5
Benzofuran 1 3.4 1.8 1.6

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap Score
CCMSLIB00000579869.ms 291.0895 291.0895 0343_Chloroxuron M+H 0.550 0.138
CCMSLIB00000004631.ms 434.2173 434.2173 MycophenolateMofetil M+H 0.425 0.590
CCMSLIB00000579541.ms 165.1022 165.1022 0342_Fenuron M+H 0.407 0.138
CCMSLIB00000579764.ms 233.0243 233.0243 0016_Diuron M+H 0.384 0.138
CCMSLIB00000579729.ms 213.0789 213.0789 0036_Chlorotoluron M+H 0.375 0.138
CCMSLIB00000579750.ms 207.1492 207.1492 0017_Isoproturon M+H 0.318 0.138
CCMSLIB00000078045.ms 233.1285 233.1285 Melatonin [M+H] 0.310 0.185
CCMSLIB00000579571.ms 239.1503 239.1503 0271_Pirimicarb M+H 0.274 0.138
CCMSLIB00000006277.ms 244.1332 244.1332 Agomelatine M+H 0.265 0.185
CCMSLIB00000078064.ms 244.1332 244.1332 Agomelatine [M+H] 0.213 0.185
CCMSLIB00000079440.ms 203.1179 203.1179 MLS001250169-01! M+H 0.205 0.185
CCMSLIB00000084961.ms 226.0975 226.0975 MLS000859935-01!beta;-Carboline-3-carboxylic acid N-methylamide M+H 0.189 0.185
CCMSLIB00000085631.ms 496.3997 496.3997 MLS002207022-01!ORLISTAT96829-58-2 M+H 0.183 0.590
CCMSLIB00000005927.ms 496.3997 496.3997 Orlistat M+H 0.142 0.590
CCMSLIB00000078167.ms 434.2173 434.2173 Mycophenolate mofetil (CellCept) [M+H] 0.137 0.590
CCMSLIB00000085908.ms 219.1128 219.1128 MLS000859911-01!N-Acetyl-5-hydroxytryptamine M+H 0.130 0.185
CCMSLIB00000085061.ms 322.1761 322.1761 MLS001401400-01! M+H 0.119 0.590
CCMSLIB00000086069.ms 318.2064 318.2064 MLS000860067-01!PRE-084 M+H 0.115 0.590
CCMSLIB00000081785.ms 133.0608 133.0608 asparagine M+H 0.112 0.185
CCMSLIB00000079417.ms 416.2068 416.2068 "MLS001032152-01!5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-9,10-dihydropyrano[2,3-h]chromen-2-one" M+H 0.105 0.590
CCMSLIB00000079155.ms 201.1598 201.1598 "N,N'-DIACETYL-1,6-DIAMINOHEXANE" [M+H] 0.098 0.184
CCMSLIB00000579554.ms 230.0069 230.0069 0013_Dimethoate M+H 0.076 0.185
CCMSLIB00000085466.ms 305.0818 305.0818 MLS002153368-01!MELPHALAN M+H 0.073 0.185
CCMSLIB00000579874.ms 496.3997 496.3997 Orlistat M+H 0.069 0.590
CCMSLIB00000084853.ms 233.1285 233.1285 MLS000859594-01!Melatonin73-31-4 M+H 0.067 0.185
CCMSLIB00000085895.ms 473.1294 473.1294 "MLS002172463-01!N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester148451-96-1" M+H 0.064 0.185
CCMSLIB00000068235.ms 198.1852 198.1852 N-methylundec-10-enamide M+H 0.058 0.590
CCMSLIB00000079780.ms 440.1704 440.1704 "MLS001158477-01!(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-benzofuran-3-one" M+H 0.057 0.590
CCMSLIB00000085910.ms 267.0895 267.0895 MLS002153444-01!6-CHLOROMELATONIN63762-74-3 M+H 0.051 0.185

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: