Mass2Motif: motif_20

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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: 4-keto-chlorobenzene substructure

Short Annotation: 4-keto-chlorobenzene substructure

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 1.0000000000000009. 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_138.9925 0.229
  • O=Cc1ccc(Cl)cc1 (14)
  • OCc1ccccc1Cl (1)
loss_98.0725 0.122
  • CCCCC(C)=O (4)
  • CCCCCC=O (2)
  • OC1CCCCC1 (2)
  • C=CC.C=CCO (1)
  • CC(C)CCC=O (1)
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fragment_181.0725 0.061
  • Cn1cnc2c1c(=O)nc(=O)n2C (3)
  • Cn1c(=O)c2ncnc2n(C)c1=O (1)
fragment_279.1475 0.049
  • CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O (2)
  • CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C (1)
fragment_498.1775 0.030
  • COc1ccc(C=C2Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1OC (1)
fragment_138.0675 0.020
  • Cnc1ncn(C)c1c=O (5)
fragment_531.1875 0.020
  • COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(cc(O)c2c(=O)c1O)OC1OC(CO)C(O)C(O)C1O (1)
loss_117.0925 0.018
loss_18.0075 0.018
  • O (3)
fragment_369.1325 0.017
  • COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O (1)
fragment_545.0825 0.017
fragment_284.1675 0.017
  • CC(COc1ccccc1)NC(C)Cc1ccc(O)cc1 (1)
fragment_530.1925 0.017
  • Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 (1)
fragment_172.0425 0.017
  • Cc1ccc(cc1)S(N)(=O)=O (1)
fragment_302.1775 0.015
  • CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 (1)
loss_116.0925 0.014
  • CCCCNC(N)=O (1)
fragment_358.0825 0.013
  • COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 (4)
fragment_110.9975 0.013
  • Clc1ccccc1 (3)
fragment_139.9975 0.012
  • O=Cc1ccc(Cl)cc1 (6)
  • OCc1ccccc1Cl (1)
loss_141.0775 0.011
  • CC(=O)CCCCnc=O (3)
fragment_499.1775 0.011
fragment_99.0825 0.011
  • CCCCC(C)=O (2)
fragment_285.1675 0.010
  • CC(COc1ccccc1)NC(C)Cc1ccc(O)cc1 (1)
loss_17.0075 0.009
  • O (3)
fragment_289.1075 0.009
  • Cc1ccc(C=O)cc1Nc1nccc(n1)-c1cccnc1 (1)
fragment_271.1125 0.009
  • CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 (1)
loss_116.0025 0.008
fragment_316.1075 0.007
  • CC(C)Oc1ccc(cc1)CCNC(=O)c1ccc(Cl)cc1 (1)
loss_97.0725 0.007
loss_183.9925 0.007
  • O=CO.O=Cc1ccc(Cl)cc1 (3)
fragment_156.0225 0.007
  • N=C(O)c1ccccc1Cl (1)
fragment_140.9925 0.007
fragment_138.0125 0.007
fragment_298.0625 0.005
fragment_517.1375 0.005
loss_28.0175 0.005
  • c[nH] (1)
  • cn (1)
fragment_280.0575 0.005
loss_169.0725 0.005
  • CC(=O)CCCCn(c=O)c=O (2)
  • CC(=O)N1CCC(CC1)C(=O)O (1)
fragment_532.1925 0.005
fragment_362.1125 0.005
fragment_313.0675 0.005
  • COc1ccc(C=C2Oc3cc(O)ccc3C2=O)c(O)c1OC (1)
fragment_546.0625 0.004
fragment_370.1375 0.004
fragment_276.0775 0.004
  • O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1 (1)
fragment_303.1725 0.004
fragment_110.0675 0.004
loss_86.0375 0.004
  • CC(C)C(=O)O (1)
fragment_528.1325 0.004
  • O=C1C=CC(C=C1)=CC1=cc(=C(C1=O)C1C(=O)C(C=C2C=CC(=O)C=C2)=c2[nH]c3ccccc3c2=1)c1ccccc1 (1)
loss_17.0175 0.004
  • [nH3] (1)
fragment_182.0725 0.004
fragment_163.0625 0.004
  • Cn1cnc(=O)c2c1ncn2C (1)
loss_116.0825 0.004
  • CCCCC(C)=O.O (1)
fragment_280.1425 0.003
loss_152.0825 0.003
  • CCC(O)c1ccc(O)cc1 (1)
fragment_489.2875 0.003
loss_55.8625 0.003
fragment_261.1125 0.003
  • Cc1ccccc1Nc1nccc(n1)-c1cccnc1 (1)
loss_169.1125 0.003
  • CC(N)COc1ccccc1.O (1)
loss_27.0375 0.003
fragment_518.1125 0.003
fragment_500.1725 0.003
fragment_141.0475 0.003
fragment_141.9925 0.003
fragment_161.0975 0.003
  • CCc1ccc(cc1)OC(C)C (2)
fragment_384.1075 0.002
fragment_312.0775 0.002
  • COc1ccc2c(c1)c(C)c(C)n2C(=O)c1ccc(Cl)cc1 (1)
loss_104.0125 0.002
  • O=COCC(=O)O (1)
fragment_290.1125 0.002
  • Cc1ccc(C=O)cc1Nc1nccc(n1)-c1cccnc1 (1)
loss_155.9975 0.002
  • O.O=Cc1ccc(Cl)cc1 (1)
fragment_119.0875 0.002
fragment_544.1575 0.002
fragment_260.0925 0.002
  • COc1ccc2nc(C)c(CC(=O)OCC=O)c2c1 (1)
loss_86.0725 0.002
  • CCCCCO (2)
  • CC1(C)CC1.O (1)
fragment_360.0875 0.002
loss_15.9925 0.002
  • O (1)
fragment_529.1575 0.002
  • O=C1C=CC(C=C1)=CC1CC(C2C(=O)C(C=C3C=CC(=O)C=C3)=c3[nH]c4ccccc4c3=2)=c2c=1[nH]c1ccccc21 (1)
fragment_137.0825 0.002
loss_142.0625 0.002
fragment_490.3125 0.002
loss_54.8375 0.002
loss_115.0925 0.002
  • CCCCNC(N)=O (1)
fragment_210.0675 0.002
  • CC1(C)COC(c2ccccc2Cl)=N1 (1)
fragment_129.0125 0.001
fragment_254.0825 0.001
fragment_307.1175 0.001
fragment_173.0475 0.001
fragment_314.0775 0.001
fragment_142.0575 0.001
fragment_152.1075 0.001
  • CC(N)COc1ccccc1 (1)
fragment_108.0575 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 32 82.1 78.1 3.9
Organic oxygen compound 30 76.9 69.8 7.2
Organooxygen compound 30 76.9 68.4 8.6
Organic oxide 27 69.2 62.0 7.2
Organic nitrogen compound 25 64.1 60.8 3.3
Organonitrogen compound 25 64.1 60.8 3.3
Organopnictogen compound 23 59.0 46.6 12.4
Azacycle 21 53.8 46.4 7.5
Carboxylic acid derivative 20 51.3 35.2 16.1
Organohalogen compound 18 46.2 14.1 32.1
Carbonyl group 18 46.2 41.3 4.8
Benzoyl 17 43.6 7.2 36.3
Aryl halide 17 43.6 10.8 32.8
Heteroaromatic compound 17 43.6 36.8 6.8
Aryl chloride 16 41.0 7.2 33.8
Chlorobenzene 16 41.0 4.2 36.8
Organochloride 16 41.0 8.7 32.3
Ether 16 41.0 30.9 10.1
Halobenzene 15 38.5 6.1 32.3
Alkyl aryl ether 15 38.5 24.7 13.7
Aromatic heteropolycyclic compound 15 38.5 40.3 1.8
Benzenoid 14 35.9 45.0 9.1
Monocyclic benzene moiety 14 35.9 26.6 9.3
Monocarboxylic acid or derivatives 13 33.3 19.7 13.7
4-halobenzoic acid or derivatives 11 28.2 0.4 27.8
Organoheterocyclic compound 11 28.2 38.0 9.8
Carboxylic acid 10 25.6 13.3 12.4
Benzoic acid or derivatives 10 25.6 3.3 22.4
Halobenzoic acid or derivatives 10 25.6 0.6 25.0
Anisole 9 23.1 13.4 9.7
Aromatic heteromonocyclic compound 9 23.1 14.3 8.8
Phenoxy compound 8 20.5 11.4 9.2
Phenol ether 8 20.5 13.0 7.5
Aromatic homomonocyclic compound 8 20.5 9.6 10.9
Ketone 7 17.9 11.9 6.1
3-alkylindole 6 15.4 4.9 10.5
Benzoylindole 6 15.4 0.2 15.2
Substituted pyrrole 6 15.4 3.9 11.5
Pyrrole 6 15.4 7.6 7.8
Indole-3-acetic acid derivative 6 15.4 0.1 15.3
Indole 6 15.4 6.9 8.5
Indolecarboxylic acid derivative 6 15.4 0.5 14.9
Carboxylic acid ester 6 15.4 13.9 1.5
Carboxamide group 6 15.4 24.1 8.7
Phenoxyacetate 6 15.4 0.3 15.1
Oxacycle 6 15.4 27.5 12.1
Indolyl carboxylic acid derivative 5 12.8 0.6 12.2
Azole 5 12.8 8.1 4.7
Secondary carboxylic acid amide 5 12.8 15.3 2.4
Aryl ketone 5 12.8 4.6 8.2
Imidazole 4 10.3 4.0 6.2
N-substituted imidazole 4 10.3 3.2 7.1
Pyrimidine 4 10.3 4.5 5.8
Benzamide 4 10.3 1.8 8.5
Vinylogous amide 4 10.3 4.9 5.4
Lactam 4 10.3 10.3 0.1
Benzophenone 4 10.3 0.5 9.7
Aryl-phenylketone 4 10.3 0.7 9.5
Diphenylmethane 4 10.3 2.1 8.2
Amine 4 10.3 25.0 14.8
Pyridine 3 7.7 8.5 0.8
Alkaloid or derivatives 3 7.7 1.1 6.5
Pyrimidone 3 7.7 2.1 5.6
Urea 3 7.7 2.8 4.9
6-oxopurine 3 7.7 0.5 7.2
Purinone 3 7.7 0.4 7.3
Xanthine 3 7.7 0.4 7.3
Secondary alcohol 3 7.7 14.3 6.6
Pyranone 3 7.7 10.1 2.4
Alcohol 3 7.7 18.9 11.3
Pyran 3 7.7 10.7 3.0
Tertiary amine 3 7.7 14.6 6.9
Tertiary aliphatic amine 3 7.7 13.7 6.0
Dicarboxylic acid or derivatives 2 5.1 4.2 1.0
Organofluoride 2 5.1 5.2 0.1
Toluene 2 5.1 2.3 2.8
Benzopyran 2 5.1 10.7 5.6
Methoxybenzene 2 5.1 7.9 2.7
1-benzopyran 2 5.1 10.7 5.6
Organic 1,3-dipolar compound 2 5.1 9.9 4.8
Propargyl-type 1,3-dipolar organic compound 2 5.1 9.9 4.8
Organosulfur compound 2 5.1 7.6 2.4
Piperidine 2 5.1 9.4 4.2
Benzofuran 2 5.1 1.8 3.3
Aralkylamine 2 5.1 10.5 5.4
Cyclohexanol 2 5.1 0.3 4.8
Phenylpiperidine 2 5.1 0.8 4.4
Cyclic alcohol 2 5.1 5.3 0.1
1,2-aminoalcohol 2 5.1 3.3 1.8
Cyclohexylamine 2 5.1 0.2 5.0
Pyrazolidinone 2 5.1 0.1 5.0
Pyrazolidine 2 5.1 0.1 5.0
Carboxylic acid hydrazide 2 5.1 0.4 4.7
1,3-dicarbonyl compound 2 5.1 0.5 4.7
Alkyl halide 1 2.6 3.3 0.7
Trifluoromethylbenzene 1 2.6 0.8 1.7
Alkyl fluoride 1 2.6 2.1 0.4
Toluamide 1 2.6 0.1 2.5
Aminobenzoic acid or derivatives 1 2.6 0.6 2.0
P-toluamide 1 2.6 0.0 2.5
Pyridinylpyrimidine 1 2.6 0.1 2.4
Aminopyrimidine 1 2.6 2.3 0.3
Aniline or substituted anilines 1 2.6 3.6 1.0
Benzanilide 1 2.6 0.3 2.3
1-phenylimidazole 1 2.6 0.1 2.5
1-hydroxy-2-unsubstituted benzenoid 1 2.6 8.9 6.3
Flavonoid-3-o-glycoside 1 2.6 0.2 2.4
Vinylogous acid 1 2.6 5.4 2.8
Glycosyl compound 1 2.6 2.4 0.2
Acetal 1 2.6 4.4 1.9
Chromone 1 2.6 3.1 0.6
Flavone 1 2.6 1.3 1.3
Polyol 1 2.6 4.9 2.3
4p-methoxyflavonoid-skeleton 1 2.6 0.5 2.1
O-glycosyl compound 1 2.6 1.7 0.9
8-prenylated flavone 1 2.6 0.0 2.5
Monosaccharide 1 2.6 2.8 0.2
5-hydroxyflavonoid 1 2.6 1.6 0.9
Hydroxyflavonoid 1 2.6 1.9 0.7
Oxane 1 2.6 3.4 0.8
Phenolic glycoside 1 2.6 0.6 1.9
Flavonoid-7-o-glycoside 1 2.6 0.1 2.4
Primary alcohol 1 2.6 5.5 2.9
Benzenesulfonamide 1 2.6 1.9 0.7
Aminosulfonyl compound 1 2.6 3.1 0.6
Sulfonylurea 1 2.6 0.7 1.8
Organosulfonic acid or derivatives 1 2.6 3.6 1.0
Carboximidic acid derivative 1 2.6 4.9 2.3
Tosyl compound 1 2.6 0.3 2.2
Sulfonyl 1 2.6 4.0 1.4
Organic sulfonic acid or derivatives 1 2.6 3.6 1.0
Benzenesulfonyl group 1 2.6 2.7 0.1
Organic salt 1 2.6 0.7 1.8
Aryl fluoride 1 2.6 3.2 0.7
Fluorobenzene 1 2.6 2.1 0.4
Organosilicon compound 1 2.6 0.0 2.5
Alkylsilane 1 2.6 0.0 2.5
Alkylarylsilane 1 2.6 0.0 2.5
1,2,4-triazole 1 2.6 0.7 1.9
Organic metalloid salt 1 2.6 0.0 2.5
Oxazoline 1 2.6 0.2 2.4
Acetylide 1 2.6 0.6 2.0
Amino acid or derivatives 1 2.6 10.7 8.1
Oxazinane 1 2.6 0.8 1.7
Morpholine 1 2.6 0.8 1.7
Dialkyl ether 1 2.6 7.7 5.1
Aurone 1 2.6 0.3 2.3
Piperidinecarboxylic acid 1 2.6 1.2 1.4
N-acyl-piperidine 1 2.6 3.4 0.9
Tertiary carboxylic acid amide 1 2.6 12.0 9.4
Coumaran 1 2.6 1.0 1.6
4-phenylpyridine 1 2.6 0.0 2.5
Benzoate ester 1 2.6 1.5 1.1
Pyridinone 1 2.6 2.6 0.1
Cytisine 1 2.6 2.0 0.6
Thiourea 1 2.6 0.5 2.1
Furanochromone 1 2.6 0.0 2.5
Vinylogous ester 1 2.6 1.7 0.8
Furan 1 2.6 2.2 0.4
Alpha-amino acid or derivatives 1 2.6 9.6 7.0
Hydroxyquinoline 1 2.6 0.2 2.4
Hippuric acid 1 2.6 0.2 2.3
N-acyl-alpha-amino acid 1 2.6 4.4 1.8
Quinolone 1 2.6 0.3 2.3
Quinoline 1 2.6 0.9 1.6
Hydroxypyridine 1 2.6 0.2 2.3
N-acyl-alpha amino acid or derivatives 1 2.6 6.4 3.8
Coumarin 1 2.6 5.6 3.0
Cyclic ketone 1 2.6 5.2 2.6
Enamine 1 2.6 0.6 2.0
Secondary amine 1 2.6 5.3 2.7
Aldehyde 1 2.6 1.1 1.5
Lactone 1 2.6 12.7 10.1

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
CCMSLIB00000004235.ms 358.0841 358.0841 Indomethacin M+H 1.000 0.255
CCMSLIB00000084962.ms 358.0841 358.0841 MLS001074194-01!53-86-1 M+H 1.000 0.261
CCMSLIB00000079137.ms 279.1452 279.1452 "3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione" [M+H] 0.963 0.263
CCMSLIB00000078256.ms 358.0841 358.0841 "Indomethacin (Indocid, Indocin)" [M+H] 0.927 0.269
CCMSLIB00000001550.ms 545.1496 545.1496 Scytonemin M+H 0.913 0.055
CCMSLIB00000085717.ms 279.1452 279.1452 MLS001201764-01! M+H 0.900 0.241
CCMSLIB00000579891.ms 358.0841 358.0841 2328_Indometacin M+H 0.900 0.250
CCMSLIB00000579629.ms 279.1452 279.1452 Pentoxifylline M+H 0.889 0.279
CCMSLIB00000078527.ms 416.0895 416.0895 Acemetacin (Emflex) [M+H] 0.795 0.256
CCMSLIB00000078007.ms 530.1911 530.1911 Nilotinib (AMN-107) [M+H] 0.792 0.032
CCMSLIB00000078958.ms 279.1452 279.1452 LOMIFYLLINE [M+H] 0.763 0.242
CCMSLIB00000084955.ms 362.1154 362.1154 MLS001148205-01!41859-67-0 M+H 0.693 0.251
CCMSLIB00000072126.ms 1151.4575 1151.4575 Hormaomycin 1 M+Na 0.656 0.026
CCMSLIB00000579861.ms 362.1154 362.1154 0009_Bezafibrate M+H 0.616 0.248
CCMSLIB00000078936.ms 677.2440 677.2440 ICARIIN [M+H] 0.568 0.041
CCMSLIB00000077024.ms 271.1111 271.1111 64-77-7 [M+H] 0.532 0.042
CCMSLIB00000579887.ms 316.1076 316.1076 0064_Flusilazole M+H 0.530 0.007
CCMSLIB00000085302.ms 361.1201 361.1201 MLS001148191-01!49562-28-9 M+H 0.477 0.248
CCMSLIB00000076988.ms 302.1751 302.1751 Duvadilan [M+H] 0.435 0.076
CCMSLIB00000224035.ms 210.0680 210.0680 2-(2-chlorophenyl)-4,4-dimethyl-4,5-dihydrooxazole M+H 0.401 0.250
CCMSLIB00000579860.ms 361.1201 361.1201 Fenofibrate M+H 0.311 0.229
CCMSLIB00000085915.ms 219.0877 219.0877 "MLS000862190-01!3,7-Dimethyl-1-propargylxanthine" M+H 0.296 0.020
CCMSLIB00000085718.ms 269.1051 269.1051 MLS001240195-01!4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide M+H 0.263 0.248
CCMSLIB00000080137.ms 498.1759 498.1759 "MLS001157994-01!1-[2-[[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylic acid" M+H 0.235 0.050
CCMSLIB00000005076.ms 361.1201 361.1201 Fenofibrate M+H 0.223 0.242
CCMSLIB00000079180.ms 358.0841 358.0841 Indomethacin [M+H] 0.218 0.039
CCMSLIB00000579536.ms 195.0877 195.0877 0190_Caffeine M+H 0.209 0.020
CCMSLIB00000079973.ms 156.0808 156.0808 MLS002206281-01!4-phenylpyridine M+H 0.205 0.005
CCMSLIB00000080495.ms 247.0965 247.0965 MLS002415725-01! M+H 0.183 0.122
CCMSLIB00000085398.ms 260.2009 260.2009 MLS001201728-01!2-(4-Phenyl-piperidin-1-yl)-cyclohexanol M+H 0.164 0.158
CCMSLIB00000084863.ms 260.2009 260.2009 MLS001163935-01!(+/-)-Vesamicol hydrochloride M+H 0.158 0.150
CCMSLIB00000079991.ms 388.0881 388.0881 MLS001076850-01! M+H 0.093 0.236
CCMSLIB00000579819.ms 309.1598 309.1598 Phenylbutazone M+H 0.089 0.121
CCMSLIB00000081683.ms 487.1575 487.1575 Enhydrin M+Na 0.085 0.122
CCMSLIB00000078295.ms 361.1201 361.1201 "Fenofibrate (Tricor, Trilipix)" [M+H] 0.076 0.236
CCMSLIB00000084893.ms 261.0757 261.0757 MLS001076533-01!KHELLIN M+H 0.071 0.122
CCMSLIB00000078401.ms 371.0793 371.0793 Rebamipide [M+H] 0.068 0.236
CCMSLIB00000078818.ms 310.1438 310.1438 "NCGC00160201-01!6-[1-(6,6-Dimethyl-3-oxo-bicyclo[3.1.0]hex-2-ylidene)-ethylamino]-chromen-2-one" M+H 0.068 0.123
CCMSLIB00000078226.ms 309.1598 309.1598 "Phenylbutazone (Butazolidin, Butatron)" [M+H] 0.066 0.121

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: