Mass2Motif: motif_18

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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: Acetyl loss

Short Annotation: Acetyl loss

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_42.0125 0.382
  • CC=O (20)
  • CO.c (2)
  • cc=O (2)
  • cOC (1)
  • O.cc (1)
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fragment_311.1275 0.060
  • CC1Cc2c(OC1C)c1C=CC(C)(C)Oc1c1ccc(=O)oc21 (1)
fragment_195.0025 0.053
  • Cn1nc(sc1=N)S(N)(=O)=O (2)
fragment_259.1375 0.046
  • CCC(CC)=C1c2ccccc2CCc2cccnc21 (4)
loss_51.9925 0.045
  • Cl.N (2)
fragment_138.1275 0.042
  • CN1C2CCCC1CCC2 (1)
loss_175.0775 0.042
  • Cn1nc(C(N)=O)c2ccccc21 (1)
fragment_159.0575 0.029
  • C=NCCC(O)=NCCS (1)
loss_154.1475 0.029
  • C=CCN1CC(C)NCC1C (1)
  • CN1C2CCCC1CC(N)C2 (1)
fragment_313.2075 0.026
fragment_312.1975 0.019
  • CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N (1)
  • CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CC1OC=NC12 (1)
loss_160.9775 0.018
  • Nc1ccc(Cl)c(Cl)c1 (1)
fragment_286.1675 0.018
fragment_294.1025 0.012
  • CCC(CC)=C1c2ccc(Cl)cc2CCc2cccnc21 (4)
fragment_233.0225 0.011
  • CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 (1)
fragment_258.1275 0.010
  • CCC(CC)=C1c2ccccc2CCc2cccnc21 (3)
loss_53.0025 0.010
  • Cl.N (3)
fragment_314.2075 0.010
loss_41.0075 0.010
  • O.cc (3)
  • C.c=O (1)
  • cc=O (1)
fragment_313.1275 0.009
fragment_282.1075 0.008
loss_29.0275 0.008
  • CN (3)
fragment_129.0575 0.008
fragment_237.0125 0.006
  • CC(=O)N=c1sc(S(N)(=O)=O)nn1C (2)
fragment_101.0225 0.005
fragment_312.1325 0.005
  • C=Cc1cc2c(cc(=O)oc2c2c1OC(C)C(C)C2O)CCC (1)
fragment_313.1975 0.005
  • CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 (1)
fragment_260.1425 0.004
loss_50.9925 0.004
  • Cl.N (2)
fragment_267.0825 0.004
  • CCC=C1c2ccc(Cl)cc2CCc2cccnc21 (4)
loss_44.0525 0.004
  • CCN (2)
fragment_279.0825 0.004
loss_40.0175 0.003
fragment_196.9925 0.003
fragment_287.1725 0.003
loss_40.0125 0.003
fragment_196.9975 0.003
loss_32.0525 0.003
fragment_280.0875 0.003
  • CCC(C)=C1c2ccc(Cl)cc2CCc2cccnc21 (3)
loss_174.0675 0.002
fragment_112.1125 0.002
  • CC1CCCCN1C (1)
fragment_296.1025 0.002
  • CC(CCN)=C1c2ccc(Cl)cc2CCc2cccnc21 (1)
loss_153.1425 0.002
  • C=CCN1CC(C)NCC1C (1)
loss_68.0275 0.002
fragment_244.1125 0.002
fragment_292.0875 0.002
fragment_243.1025 0.002
fragment_284.1025 0.001
loss_45.0575 0.001
loss_45.0225 0.001
  • C.N.O (1)
fragment_96.0825 0.001
  • CN1CCCCC1 (1)
  • C=C1CCNCC1 (1)
loss_27.0275 0.001
fragment_295.1075 0.001
loss_31.0425 0.001
  • CN (2)
loss_16.0225 0.001
fragment_266.0725 0.001
  • CCC=C1c2ccc(Cl)cc2CCc2cccnc21 (1)
fragment_139.1325 0.001
  • C[N+]1(C)C2CCCC1CC2 (1)
loss_32.0475 0.001
fragment_160.0575 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 36 87.8 78.1 9.7
Organic oxide 31 75.6 62.0 13.6
Organic nitrogen compound 30 73.2 60.8 12.3
Organic oxygen compound 30 73.2 69.8 3.4
Organooxygen compound 30 73.2 68.4 4.8
Organonitrogen compound 30 73.2 60.8 12.4
Organopnictogen compound 26 63.4 46.6 16.8
Heteroaromatic compound 25 61.0 36.8 24.2
Azacycle 22 53.7 46.4 7.3
Benzenoid 21 51.2 45.0 6.2
Carboxylic acid derivative 19 46.3 35.2 11.1
Aromatic heteropolycyclic compound 17 41.5 40.3 1.2
Carbonyl group 17 41.5 41.3 0.1
Amine 12 29.3 25.0 4.2
Organoheterocyclic compound 11 26.8 38.0 11.2
Carboxylic acid ester 10 24.4 13.9 10.5
Carboxamide group 9 22.0 24.1 2.2
Aromatic heteromonocyclic compound 9 22.0 14.3 7.7
Alkyl aryl ether 9 22.0 24.7 2.8
Ether 9 22.0 30.9 9.0
Piperidine 8 19.5 9.4 10.2
Aromatic homomonocyclic compound 8 19.5 9.6 9.9
Organohalogen compound 7 17.1 14.1 3.0
Pyridine 7 17.1 8.5 8.6
Aryl halide 7 17.1 10.8 6.3
Monocyclic benzene moiety 7 17.1 26.6 9.6
Monocarboxylic acid or derivatives 7 17.1 19.7 2.6
Amino acid or derivatives 6 14.6 10.7 3.9
Azole 6 14.6 8.1 6.6
Aryl chloride 6 14.6 7.2 7.4
Organochloride 6 14.6 8.7 6.0
Organosulfur compound 6 14.6 7.6 7.1
Aryl alkyl ketone 6 14.6 3.2 11.4
Oxacycle 6 14.6 27.5 12.9
Secondary carboxylic acid amide 5 12.2 15.3 3.1
Tertiary amine 5 12.2 14.6 2.4
Acetamide 5 12.2 0.6 11.6
Organic 1,3-dipolar compound 5 12.2 9.9 2.3
Propargyl-type 1,3-dipolar organic compound 5 12.2 9.9 2.3
Anisole 5 12.2 13.4 1.2
Tertiary aliphatic amine 4 9.8 13.7 4.0
Benzocycloheptapyridine 4 9.8 0.2 9.6
Pyrrole 4 9.8 7.6 2.1
Indole 4 9.8 6.9 2.9
Carboximidic acid 4 9.8 3.9 5.8
Carboximidic acid derivative 4 9.8 4.9 4.9
Benzoyl 4 9.8 7.2 2.5
Acetophenone 4 9.8 0.4 9.4
Pyranone 4 9.8 10.1 0.3
Pyran 4 9.8 10.7 0.9
Lactone 4 9.8 12.7 2.9
Methyl ester 4 9.8 2.3 7.4
Phenoxy compound 4 9.8 11.4 1.6
Tertiary carboxylic acid amide 4 9.8 12.0 2.2
Secondary aliphatic amine 3 7.3 4.4 2.9
Secondary amine 3 7.3 5.3 2.0
Halobenzene 3 7.3 6.1 1.2
N-acylimine 3 7.3 0.2 7.1
Organosulfonic acid amide 3 7.3 2.6 4.8
Aminosulfonyl compound 3 7.3 3.1 4.2
Organosulfonic acid or derivatives 3 7.3 3.6 3.7
Sulfonyl 3 7.3 4.0 3.4
Organic sulfonic acid or derivatives 3 7.3 3.6 3.7
1,3,4-thiadiazole-2-sulfonamide 3 7.3 0.1 7.3
N-acetylarylamine 3 7.3 0.1 7.2
Acetanilide 3 7.3 0.1 7.2
N-arylamide 3 7.3 1.7 5.6
Aniline or substituted anilines 3 7.3 3.6 3.8
Primary amine 3 7.3 6.3 1.0
Vinylogous ester 3 7.3 1.7 5.6
Phenol ether 3 7.3 13.0 5.6
Ketone 3 7.3 11.9 4.6
Aryl ketone 3 7.3 4.6 2.7
Thiocarboxylic acid or derivatives 3 7.3 0.3 7.0
Thiocarboxylic acid ester 3 7.3 0.3 7.0
Sulfenyl compound 3 7.3 2.7 4.6
Carbothioic s-ester 3 7.3 0.3 7.0
N-acyl-alpha amino acid or derivatives 3 7.3 6.4 0.9
Benzopyran 3 7.3 10.7 3.4
1-benzopyran 3 7.3 10.7 3.4
Indole or derivatives 3 7.3 5.0 2.3
Pyrazole 2 4.9 0.4 4.4
Chlorobenzene 2 4.9 4.2 0.7
Carbonic acid derivative 2 4.9 2.6 2.3
Pyrrolidine 2 4.9 5.8 0.9
N-alkylpyrrolidine 2 4.9 2.2 2.6
1-hydroxy-2-unsubstituted benzenoid 2 4.9 8.9 4.0
Primary aromatic amine 2 4.9 3.3 1.6
Alkyl-phenylketone 2 4.9 1.0 3.9
Aralkylamine 2 4.9 10.5 5.6
Benzamide 2 4.9 1.8 3.1
Aromatic homopolycyclic compound 2 4.9 2.3 2.5
Alpha-amino acid ester 2 4.9 1.5 3.4
Benzyloxycarbonyl 2 4.9 0.2 4.7
Coumarin 2 4.9 5.6 0.7
Beta-carboline 2 4.9 2.4 2.5
Pyridoindole 2 4.9 2.0 2.9
Vinylogous acid 2 4.9 5.4 0.5
Imidazole 2 4.9 4.0 0.8
N-substituted imidazole 2 4.9 3.2 1.7
Alcohol 2 4.9 18.9 14.1
Pyridine carboxylic acid or derivatives 2 4.9 1.7 3.1
Pyridine carboxylic acid 2 4.9 1.1 3.8
Pyrazole-5-carboxamide 1 2.4 0.1 2.4
2-heteroaryl carboxamide 1 2.4 1.2 1.2
Indazole-3-carboxamide 1 2.4 0.1 2.4
1,2-dichlorobenzene 1 2.4 0.4 2.1
Urea 1 2.4 2.8 0.3
N-phenylurea 1 2.4 0.4 2.0
Organic salt 1 2.4 0.7 1.7
Substituted pyrrole 1 2.4 3.9 1.4
Tetraalkylammonium salt 1 2.4 0.3 2.1
Tropane alkaloid 1 2.4 0.2 2.3
Pyrrole-3-carboxylic acid or derivatives 1 2.4 0.1 2.3
Organic cation 1 2.4 0.6 1.9
Quaternary ammonium salt 1 2.4 0.4 2.0
Indolecarboxylic acid derivative 1 2.4 0.5 2.0
Toluene 1 2.4 2.3 0.1
Pyrazine carboxylic acid 1 2.4 0.1 2.4
Methoxybenzene 1 2.4 7.9 5.4
Benzoic acid or derivatives 1 2.4 3.3 0.8
Piperazine 1 2.4 2.9 0.4
1,4-diazinane 1 2.4 2.9 0.4
Diphenylmethane 1 2.4 2.1 0.4
N-alkylpiperazine 1 2.4 3.1 0.7
Anthracene 1 2.4 0.3 2.1
Diaryl ether 1 2.4 0.8 1.6
Cycloheptathiophene 1 2.4 0.1 2.3
Thiophene 1 2.4 0.8 1.6
Pyridinone 1 2.4 2.6 0.2
Lactam 1 2.4 10.3 7.9
Pyrrolopyridine 1 2.4 0.1 2.4
Indolo[3,2-1de][1,5]naphthyridine 1 2.4 0.1 2.3
Diazanaphthalene 1 2.4 0.5 1.9
Naphthyridine 1 2.4 0.3 2.2
Indolizine 1 2.4 0.1 2.4
7-hydroxycoumarin 1 2.4 0.2 2.2
4-hydroxycoumarin 1 2.4 0.1 2.4
Bromobenzene 1 2.4 0.3 2.2
P-haloacetanilide 1 2.4 0.0 2.4
Organobromide 1 2.4 0.7 1.7
Aryl bromide 1 2.4 0.7 1.8
1-hydroxy-4-unsubstituted benzenoid 1 2.4 5.3 2.8
Phenylpropane 1 2.4 1.6 0.8
Phenol 1 2.4 6.8 4.4
Tetrazole 1 2.4 0.4 2.0
Carbamic acid ester 1 2.4 1.7 0.8
Piperidinecarboxylic acid 1 2.4 1.2 1.2
Imidazopyrimidine 1 2.4 0.7 1.7
6-aminopurine 1 2.4 0.6 1.8
Glycosyl compound 1 2.4 2.4 0.1
Alpha-amino acid or derivatives 1 2.4 9.6 7.2
Purine 1 2.4 0.7 1.7
Imidolactam 1 2.4 3.8 1.4
Secondary alcohol 1 2.4 14.3 11.9
Monoalkyl phosphate 1 2.4 0.2 2.2
Pentose monosaccharide 1 2.4 0.6 1.9
Purine ribonucleoside bisphosphate 1 2.4 0.2 2.3
Pentose phosphate 1 2.4 0.2 2.2
Monosaccharide phosphate 1 2.4 0.2 2.2
Phosphoric acid ester 1 2.4 0.6 1.8
Purine ribonucleoside diphosphate 1 2.4 0.2 2.2
Ribonucleoside 3'-phosphate 1 2.4 0.2 2.3
Pentose-5-phosphate 1 2.4 0.2 2.2
Organic pyrophosphate 1 2.4 0.2 2.2
Pyrimidine 1 2.4 4.5 2.0
Organic phosphoric acid derivative 1 2.4 0.8 1.6
Aminopyrimidine 1 2.4 2.3 0.1
Monosaccharide 1 2.4 2.8 0.4
Oxolane 1 2.4 2.2 0.3
Coenzyme a or derivatives 1 2.4 0.2 2.3
Alkyl phosphate 1 2.4 0.6 1.8
N-glycosyl compound 1 2.4 0.8 1.6
Purine ribonucleoside 3',5'-bisphosphate 1 2.4 0.2 2.3
Quinoline 1 2.4 0.9 1.5
Phenanthrene 1 2.4 1.0 1.5
Naphthalene 1 2.4 1.9 0.5
Nitrothiazole 1 2.4 0.0 2.4
C-nitro compound 1 2.4 1.3 1.2
Organic oxoazanium 1 2.4 1.3 1.1
Phenol ester 1 2.4 0.3 2.1
2,5-disubstituted 1,3-thiazole 1 2.4 0.1 2.4
Organic nitro compound 1 2.4 1.4 1.1
Organic zwitterion 1 2.4 1.1 1.3
Allyl-type 1,3-dipolar organic compound 1 2.4 1.4 1.0
Thiazole 1 2.4 1.7 0.7
Nitroaromatic compound 1 2.4 1.1 1.4
Acylsalicylamide 1 2.4 0.0 2.4
Pyrazine 1 2.4 0.7 1.7
Phenazine 1 2.4 0.2 2.2
5-phenylpyrimidine 1 2.4 0.0 2.4
Pyrazolopyrimidine 1 2.4 0.1 2.4
Nitrile 1 2.4 1.0 1.5
Anilide 1 2.4 1.6 0.8
4-phenylpyrimidine 1 2.4 0.0 2.4
Pyrazolo[1,5-a]pyrimidine 1 2.4 0.0 2.4
Carbonitrile 1 2.4 1.0 1.5
Carbazole 1 2.4 0.8 1.7
Tricarboxylic acid or derivatives 1 2.4 0.6 1.8
3-alkylindole 1 2.4 4.9 2.4
Tertiary alcohol 1 2.4 5.5 3.1
Vinca alkaloid skeleton 1 2.4 0.2 2.3
Cyclic alcohol 1 2.4 5.3 2.8
1,2-aminoalcohol 1 2.4 3.3 0.9
Harman 1 2.4 0.6 1.8
Aminophenyl ether 1 2.4 0.7 1.8
1,3-dichlorobenzene 1 2.4 0.8 1.7
Acetal 1 2.4 4.4 2.0
N-arylpiperazine 1 2.4 1.6 0.9
Tertiary aliphatic/aromatic amine 1 2.4 2.2 0.3
Meta-dioxolane 1 2.4 0.6 1.8
Ketal 1 2.4 0.9 1.6
Dialkylarylamine 1 2.4 3.4 1.0
Phenylpiperazine 1 2.4 0.6 1.8

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
CCMSLIB00000078068.ms 312.1958 312.1958 Dienogest [M+H] 0.920 0.024
CCMSLIB00000085243.ms 313.2023 313.2023 MLS001401373-01!Granisetron??Hydrochloride M+H 0.747 0.122
CCMSLIB00000079237.ms 311.1310 311.1310 "8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" [M+H] 0.677 0.169
CCMSLIB00000078623.ms 311.1310 311.1310 Desloratadine [M+H] 0.637 0.167
CCMSLIB00000579764.ms 233.0243 233.0243 0016_Diuron M+H 0.616 0.028
CCMSLIB00000077099.ms 237.0111 237.0111 Methazolamide [M+H] 0.572 0.065
CCMSLIB00000078633.ms 237.0111 237.0111 Methazolamide [M+H] 0.542 0.065
CCMSLIB00000579607.ms 311.1310 311.1310 Desloratadine M+H 0.472 0.102
CCMSLIB00000084752.ms 299.1754 299.1754 MLS002153353-01!3-Tropanylindole-3-carboxylate methiodide M+H 0.410 0.043
CCMSLIB00000579595.ms 150.0913 150.0913 2'-Methylacetanilide M+H 0.348 0.382
CCMSLIB00000579488.ms 152.0706 152.0706 4-Acetamidophenol M+H 0.311 0.382
CCMSLIB00000579472.ms 136.0757 136.0757 3`-Aminoacetophenon M+H 0.285 0.384
CCMSLIB00000085139.ms 237.0111 237.0111 MLS001146905-01! M+H 0.274 0.389
CCMSLIB00000579437.ms 151.0866 151.0866 4`-Aminoacetanilide M+H 0.271 0.382
CCMSLIB00000081749.ms 169.0495 169.0495 Nigrosporapyrone D M+H 0.239 0.382
CCMSLIB00000579589.ms 139.0502 139.0502 Methyl pyrazine 2-carboxylate M+H 0.217 0.382
CCMSLIB00000085438.ms 450.3115 450.3115 MLS002153330-01!SNC80156727-74-1 M+H 0.200 0.031
CCMSLIB00000579794.ms 221.0961 221.0961 9-Acetylanthracene M+H 0.189 0.382
CCMSLIB00000078496.ms 386.1421 386.1421 Racecadotril (Acetorphan) [M+H] 0.175 0.392
CCMSLIB00000079906.ms 395.0761 395.0761 MLS000728534-01![6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate M+H 0.173 0.392
CCMSLIB00000079175.ms 386.1421 386.1421 "Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-,phenylmethyl ester [CAS]" [M+H] 0.147 0.392
CCMSLIB00000078392.ms 310.1260 310.1260 Ketotifen fumarate (Zaditor) [M+H] 0.143 0.062
CCMSLIB00000078517.ms 180.1019 180.1019 Phenacetin [M+H] 0.133 0.382
CCMSLIB00000079816.ms 309.0870 309.0870 MLS000574971-01! M+H 0.112 0.392
CCMSLIB00000080290.ms 179.0339 179.0339 "MLS001049063-01!4,7-dihydroxychromen-2-one" M+H 0.107 0.386
CCMSLIB00000579642.ms 213.9862 213.9862 4'-Bromacetanilide M+H 0.105 0.382
CCMSLIB00000079186.ms 319.1765 319.1765 LY 171883 [M+H] 0.098 0.392
CCMSLIB00000078329.ms 442.2224 442.2224 Deflazacort (Calcort) [M+H] 0.091 0.402
CCMSLIB00000081192.ms 439.1387 439.1387 Kotanin M+H 0.089 0.382
CCMSLIB00000006522.ms 383.1521 383.1521 Loratadine M+H 0.088 0.067
CCMSLIB00000005903.ms 338.1511 338.1511 Linezolid M+H 0.080 0.382
CCMSLIB00000478642.ms 933.2015 933.2015 salinamidoyl CoA M+H 0.080 0.029
CCMSLIB00000079825.ms 188.0706 188.0706 MLS001048891-01!methyl quinoline-2-carboxylate M+H 0.079 0.382
CCMSLIB00000579889.ms 221.0961 221.0961 3-Acetylphenanthren M+H 0.069 0.382
CCMSLIB00000006355.ms 308.0336 308.0336 Nitazoxanide M+H 0.067 0.382
CCMSLIB00000080148.ms 211.0866 211.0866 MLS000768124-01!2-methoxyphenazine M+H 0.066 0.382
CCMSLIB00000079240.ms 306.1349 306.1349 "N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide" [M+H] 0.060 0.382
CCMSLIB00000078061.ms 847.3889 847.3889 Vincristine [M+Na] 0.057 0.382
CCMSLIB00000080361.ms 227.0815 227.0815 MLS000574951-01! M+H 0.054 0.382
CCMSLIB00000579702.ms 531.1560 531.1560 0359_Ketoconazole M+H 0.053 0.382
CCMSLIB00000080054.ms 371.1853 371.1853 MLS000756699-01! M+H 0.052 0.065

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: