Mass2Motif: motif_54

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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: Fragments indicative for ferulic acid based substructure (MzCloud)

Short Annotation: Fragments indicative for ferulic acid based substructure (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 1.0000000000000007. 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_177.0525 0.309
  • COc1cc(C=CC=O)ccc1O (7)
  • Cc1cc(=O)oc2cc(O)ccc12 (2)
  • COc1ccc(cc1O)CCC=O (2)
  • CC(C(=O)O)c1cccc(C=O)c1 (2)
  • O=CC1=COCC2C(=CCC12)CO (1)
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  • Cc1cc(=O)oc2ccc(O)cc12 (1)
  • CCOC(=O)c1ccccc1C=O (1)
  • CC1CC(=O)C2C(C=O)=COCC12 (1)
  • CC1Cc2cccc(O)c2C(=O)O1 (1)
  • COc1cc(ccc1O)CCC=O (1)
  • Cc1cc(O)c2ccc(=O)oc2c1 (1)
  • COc1ccc(C)c(O)c1C(C)=O (1)
  • COc1ccc(C)c2COC(=O)c12 (1)
  • CC(C(=O)O)c1ccc(C=O)cc1 (1)
fragment_115.0525 0.237
  • cccc1ccccc1 (3)
  • cc(C)c1ccccc1 (2)
  • C=Cc1ccc(C)cc1 (2)
  • CCCc1ccccc1 (1)
  • CC=Cc1ccccc1 (1)
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  • CN1C(=O)CNC1=O (1)
fragment_145.0275 0.222
  • O=CC=Cc1ccc(O)cc1 (12)
  • O=C1CCOc2ccccc21 (3)
  • FC(F)(F)c1ccccc1 (3)
  • O=c1ccc2ccccc2o1 (2)
  • O=c1ccoc2ccccc12 (1)
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fragment_117.0325 0.187
  • C=Cc1ccc(O)cc1 (10)
  • ccc1ccccc1o (2)
  • COc1ccc(C)cc1 (1)
  • COc1cccc(C)c1 (1)
  • CCc1ccc(O)cc1 (1)
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fragment_149.0575 0.045
  • C=Cc1ccc(O)c(c1)OC (6)
  • OCC1=CCC2C=COCC12 (1)
  • cc(C)c1cc(O)ccc1o (1)
  • CC1CC(=O)C2C=COCC12 (1)
  • CCc1ccc(OC)c(O)c1 (1)
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  • CCC(O)c1cccc(O)c1 (1)
  • O=CCCc1ccc(O)cc1 (1)
  • Cc1cccc2C(=O)OCc12 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 44 91.7 78.1 13.5
Organic oxide 38 79.2 62.0 17.2
Benzenoid 37 77.1 45.0 32.1
Organic oxygen compound 35 72.9 69.8 3.2
Organooxygen compound 35 72.9 68.4 4.5
Monocyclic benzene moiety 27 56.3 26.6 29.6
Carbonyl group 24 50 41.3 8.7
Carboxylic acid derivative 23 47.9 35.2 12.7
1-hydroxy-2-unsubstituted benzenoid 21 43.8 8.9 34.9
Organic nitrogen compound 21 43.8 60.8 17.1
Organonitrogen compound 21 43.8 60.8 17.0
Aromatic heteropolycyclic compound 20 41.7 40.3 1.4
Alkyl aryl ether 19 39.6 24.7 14.9
Ether 19 39.6 30.9 8.6
Phenol 18 37.5 6.8 30.7
Oxacycle 17 35.4 27.5 7.9
Organoheterocyclic compound 17 35.4 38.0 2.6
Heteroaromatic compound 17 35.4 36.8 1.4
Organopnictogen compound 16 33.3 46.6 13.3
Aromatic homomonocyclic compound 16 33.3 9.6 23.7
Monocarboxylic acid or derivatives 14 29.2 19.7 9.5
Carboxylic acid ester 12 25 13.9 11.1
Phenol ether 12 25 13.0 12.0
Styrene 12 25 1.8 23.2
Anisole 12 25 13.4 11.6
Benzoyl 12 25 7.2 17.8
1-hydroxy-4-unsubstituted benzenoid 11 22.9 5.3 17.6
Methoxybenzene 11 22.9 7.9 15.1
Phenoxy compound 11 22.9 11.4 11.6
Vinylogous acid 11 22.9 5.4 17.5
Ketone 11 22.9 11.9 11.0
Benzopyran 11 22.9 10.7 12.2
1-benzopyran 11 22.9 10.7 12.2
Azacycle 11 22.9 46.4 23.5
Methoxyphenol 10 20.8 1.4 19.4
Lactone 10 20.8 12.7 8.1
Carboxylic acid 9 18.8 13.3 5.5
Carboxamide group 9 18.8 24.1 5.4
Pyranone 9 18.8 10.1 8.7
Pyran 9 18.8 10.7 8.1
Hydroxycinnamic acid or derivatives 8 16.7 0.3 16.3
Alcohol 7 14.6 18.9 4.4
Aryl ketone 7 14.6 4.6 10.0
Secondary alcohol 6 12.5 14.3 1.8
Alpha,beta-unsaturated carboxylic ester 6 12.5 2.9 9.6
Enoate ester 6 12.5 2.9 9.6
Cinnamic acid or derivatives 6 12.5 0.7 11.8
Secondary carboxylic acid amide 6 12.5 15.3 2.8
Coumarin 6 12.5 5.6 6.9
Aryl alkyl ketone 6 12.5 3.2 9.3
Aromatic heteromonocyclic compound 5 10.4 14.3 3.8
Benzoic acid or derivatives 5 10.4 3.3 7.1
Pyrrole 5 10.4 7.6 2.8
Indole 5 10.4 6.9 3.6
Catechol 5 10.4 0.8 9.6
Organohalogen compound 5 10.4 14.1 3.6
Polyol 4 8.3 4.9 3.5
Fatty acid ester 4 8.3 2.5 5.8
Coumaric acid or derivatives 4 8.3 0.3 8.1
Fatty acyl 4 8.3 5.9 2.4
Cinnamic acid ester 4 8.3 0.2 8.1
Dicarboximide 4 8.3 1.6 6.7
Acryloyl-group 4 8.3 0.7 7.7
Alpha,beta-unsaturated ketone 4 8.3 0.7 7.7
Enone 4 8.3 0.7 7.7
Methyl ester 4 8.3 2.3 6.0
Tertiary alcohol 4 8.3 5.5 2.8
Dicarboxylic acid or derivatives 4 8.3 4.2 4.2
Chromone 4 8.3 3.1 5.2
Primary alcohol 3 6.3 5.5 0.8
Salicylamide 3 6.3 0.3 5.9
Carboxylic acid imide 3 6.3 0.6 5.7
Salicylic acid or derivatives 3 6.3 0.5 5.7
Carboxylic acid imide, n-unsubstituted 3 6.3 0.2 6.1
Curcumin 3 6.3 0.1 6.2
Bicyclic monoterpenoid 3 6.3 0.1 6.1
Monoterpenoid 3 6.3 0.3 5.9
Beta-carboline 3 6.3 2.4 3.9
Pyridine 3 6.3 8.5 2.2
Chromane 3 6.3 1.8 4.4
4'-hydroxyflavonoid 3 6.3 1.2 5.1
5-hydroxyflavonoid 3 6.3 1.6 4.6
Hydroxyflavonoid 3 6.3 1.9 4.4
7-hydroxyflavonoid 3 6.3 1.4 4.9
Flavanone 3 6.3 0.5 5.7
Alkyl-phenylketone 3 6.3 1.0 5.2
Alkyl halide 3 6.3 3.3 2.9
Trifluoromethylbenzene 3 6.3 0.8 5.4
Alkyl fluoride 3 6.3 2.1 4.1
Organofluoride 3 6.3 5.2 1.1
N-acyl-alpha-amino acid 3 6.3 4.4 1.9
2-phenylpropanoic-acid 3 6.3 0.3 6.0
Aryl-phenylketone 3 6.3 0.7 5.5
3-alkylindole 3 6.3 4.9 1.4
Tertiary carboxylic acid amide 3 6.3 12.0 5.7
Glycosyl compound 2 4.2 2.4 1.8
Acetal 2 4.2 4.4 0.3
O-glycosyl compound 2 4.2 1.7 2.5
Oxane 2 4.2 3.4 0.8
Aldehyde 2 4.2 1.1 3.1
Anilide 2 4.2 1.6 2.5
N-arylamide 2 4.2 1.7 2.5
Enol 2 4.2 0.9 3.2
Vinylogous ester 2 4.2 1.7 2.5
Iridoid-skeleton 2 4.2 0.0 4.1
Aliphatic heteropolycyclic compound 2 4.2 3.5 0.6
Cyclic alcohol 2 4.2 5.3 1.1
Flavan 2 4.2 0.3 3.9
Butyrophenone 2 4.2 0.6 3.6
3'-hydroxyflavonoid 2 4.2 0.5 3.7
Alpha-hydroxy acid 2 4.2 0.1 4.1
Cyclohexanol 2 4.2 0.3 3.9
Hydroxy acid 2 4.2 0.7 3.4
Quinic acid 2 4.2 0.1 4.1
Aromatic monoterpenoid 2 4.2 0.3 3.8
Organic 1,3-dipolar compound 2 4.2 9.9 5.8
Propargyl-type 1,3-dipolar organic compound 2 4.2 9.9 5.7
Halobenzene 2 4.2 6.1 2.0
Aryl chloride 2 4.2 7.2 3.0
Chlorobenzene 2 4.2 4.2 0.0
3-phenylpropanoic-acid 2 4.2 1.4 2.7
Organochloride 2 4.2 8.7 4.5
Aryl halide 2 4.2 10.8 6.6
Phenylalanine or derivatives 2 4.2 1.6 2.5
Amphetamine or derivatives 2 4.2 2.8 1.4
N-acyl-alpha amino acid or derivatives 2 4.2 6.4 2.2
Hydroxyindole 2 4.2 0.6 3.6
Substituted pyrrole 2 4.2 3.9 0.3
Alpha-amino acid or derivatives 2 4.2 9.6 5.4
Benzophenone 2 4.2 0.5 3.6
Diphenylmethane 2 4.2 2.1 2.1
Disaccharide 1 2.1 0.4 1.7
Tyrosol derivative 1 2.1 0.2 1.9
Phenol ester 1 2.1 0.3 1.8
1,3-diketone 1 2.1 0.1 2.0
1,3-dicarbonyl compound 1 2.1 0.5 1.6
Avenanthramide 1 2.1 0.0 2.0
N-cinnamoylanthranilic acid 1 2.1 0.0 2.0
Cinnamic acid amide 1 2.1 0.1 2.0
Vinylogous amide 1 2.1 4.9 2.8
Hydroxybenzoic acid 1 2.1 0.4 1.7
Benzoic acid 1 2.1 1.3 0.8
Acylaminobenzoic acid or derivatives 1 2.1 0.3 1.8
2-benzopyran 1 2.1 0.7 1.4
Iridoid o-glycoside 1 2.1 0.0 2.1
Hexose monosaccharide 1 2.1 0.7 1.4
Monosaccharide 1 2.1 2.8 0.7
Phthalide 1 2.1 0.7 1.4
Isocoumaran 1 2.1 0.7 1.4
Caprolactone 1 2.1 0.1 2.0
Oxepane 1 2.1 0.3 1.7
Isobenzofuranone 1 2.1 0.5 1.5
Xanthene 1 2.1 0.1 2.0
3p-methoxyflavonoid-skeleton 1 2.1 0.4 1.7
Cinnamylphenol 1 2.1 0.3 1.8
Resorcinol 1 2.1 0.4 1.7
Phenylketone 1 2.1 0.2 1.9
2'-hydroxy-dihydrochalcone 1 2.1 0.0 2.0
4p-methoxyflavonoid-skeleton 1 2.1 0.5 1.6
Phenylpyridazine 1 2.1 0.1 2.0
Azole 1 2.1 8.1 6.0
Triazolopyridazine 1 2.1 0.0 2.1
1,2,4-triazole 1 2.1 0.7 1.4
Norbornane monoterpenoid 1 2.1 0.0 2.0
Aromatic homopolycyclic compound 1 2.1 2.3 0.3
Bornane monoterpenoid 1 2.1 0.1 2.0
Benzoate ester 1 2.1 1.5 0.6
Carboxylic acid amidine 1 2.1 0.9 1.2
Imidolactam 1 2.1 3.8 1.7
Amidine 1 2.1 1.0 1.1
2-imidazoline 1 2.1 0.7 1.3
Carboximidamide 1 2.1 2.0 0.1
Naphthalene 1 2.1 1.9 0.2
Beta-hydroxy ketone 1 2.1 0.1 1.9
Monocyclic monoterpenoid 1 2.1 0.3 1.8
Thiophene carboxylic acid or derivatives 1 2.1 0.1 2.0
P-cymene 1 2.1 0.2 1.9
Thiophene 1 2.1 0.8 1.3
Monohydroxyflavonoid 1 2.1 0.0 2.0
Flavone 1 2.1 1.3 0.8
Hemiacetal 1 2.1 0.5 1.6
1-phenylpyrrole 1 2.1 0.0 2.1
Aryl-aldehyde 1 2.1 0.1 1.9
Psoralen 1 2.1 0.8 1.2
Furan 1 2.1 2.2 0.1
Benzofuran 1 2.1 1.8 0.2
Aralkylamine 1 2.1 10.5 8.4
Amine 1 2.1 25.0 23.0
Secondary aliphatic amine 1 2.1 4.4 2.3
Serotonin 1 2.1 0.1 2.0
Secondary amine 1 2.1 5.3 3.2
Carboximidic acid 1 2.1 3.9 1.8
Carboximidic acid derivative 1 2.1 4.9 2.8
5-phenylhydantoin 1 2.1 0.0 2.0
Carbonic acid derivative 1 2.1 2.6 0.5
Urea 1 2.1 2.8 0.7
Phenylimidazolidine 1 2.1 0.1 2.0
Ureide 1 2.1 1.0 1.0
N-acyl urea 1 2.1 1.0 1.0
N-acyl-piperidine 1 2.1 3.4 1.3
Piperidine 1 2.1 9.4 7.3
Harman 1 2.1 0.6 1.5
Pyridoindole 1 2.1 2.0 0.1
Quinoline 1 2.1 0.9 1.2
Indole or derivatives 1 2.1 5.0 2.9
Alpha-amino acid ester 1 2.1 1.5 0.6
Acetamide 1 2.1 0.6 1.5
Pyridinone 1 2.1 2.6 0.6
Lactam 1 2.1 10.3 8.3
Cytisine 1 2.1 2.0 0.1
Alkaloid or derivatives 1 2.1 1.1 0.9
N-benzoylpiperidine 1 2.1 0.1 2.0
Benzamide 1 2.1 1.8 0.3
Acetophenone 1 2.1 0.4 1.7

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
CCMSLIB00000079885.ms 653.2440 653.2440 "MLS000563030-01![5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" M+H 0.803 0.531
CCMSLIB00000079823.ms 356.1129 356.1129 MLS001146630-01![4-[(E)-3-[(2-hydroxybenzoyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate M+H 0.582 0.763
CCMSLIB00000085216.ms 369.1333 369.1333 MLS000069631-01!CURCUMIN458-37-7 M+H 0.573 0.763
CCMSLIB00000478546.ms 330.0972 330.0972 _130140 M+H 0.479 0.763
CCMSLIB00000078714.ms 369.1333 369.1333 NCGC00095321-02!CURCUMIN M+H 0.412 0.763
CCMSLIB00000079410.ms 302.1387 302.1387 MLS001140587-01!N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide M+H 0.403 0.309
CCMSLIB00000478502.ms 195.0652 195.0652 4-hydroxymellein_130076 M+H 0.298 0.354
CCMSLIB00000085816.ms 229.0972 229.0972 MLS001401435-01! M+H 0.275 0.236
CCMSLIB00000078768.ms 389.1442 389.1442 NCGC00160232-01!VERBENALIN M+H 0.253 0.354
CCMSLIB00000079617.ms 445.2221 445.2221 MLS000876824-01! M+H 0.227 0.354
CCMSLIB00000085736.ms 611.1970 611.1970 MLS001335941-01!Hesperidin520-26-3 M+H 0.223 0.309
CCMSLIB00000085735.ms 169.0760 169.0760 "MLS001148623-01!9H-PYRIDO[3,4-B]INDOLE" M+H 0.199 0.237
CCMSLIB00000078313.ms 369.1333 369.1333 Curcumin [M+H] 0.184 0.763
CCMSLIB00000080449.ms 303.0863 303.0863 MLS000876962-01! M+H 0.171 0.718
CCMSLIB00000080343.ms 357.1697 357.1697 "MLS000863606-01!1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one" M+H 0.149 0.353
CCMSLIB00000085152.ms 303.0863 303.0863 MLS002154205-01!Hesperetin520-33-2 M+H 0.142 0.763
CCMSLIB00000085409.ms 355.1024 355.1024 MLS002153805-01!Chlorogenic acid hemihydrate6001-76-9 M+H 0.139 0.409
CCMSLIB00000078778.ms 300.0866 300.0866 "NCGC00160307-01!N-[3-(3,4-Dihydroxy-phenyl)-acryloyl]-2-hydroxy-benzamide" M+H 0.138 0.409
CCMSLIB00000086031.ms 279.0852 279.0852 "MLS000860066-01!3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine" M+H 0.136 0.222
CCMSLIB00000080294.ms 331.1904 331.1904 "MLS000863597-01!(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" M+H 0.131 0.455
CCMSLIB00000079488.ms 300.0866 300.0866 "MLS001146605-01!N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide" M+H 0.128 0.409
CCMSLIB00000579692.ms 223.0965 223.0965 Diethyl phthalate M+H 0.113 0.309
CCMSLIB00000085140.ms 211.1230 211.1230 MLS001148448-01! M+H 0.112 0.237
CCMSLIB00000079560.ms 402.0739 402.0739 MLS001141360-01!3-(4-chlorophenyl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid M+H 0.099 0.409
CCMSLIB00000079412.ms 271.1329 271.1329 MLS002472952-01!3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one M+H 0.095 0.237
CCMSLIB00000078278.ms 261.0580 261.0580 Suprofen (Profenal) [M+H] 0.090 0.309
CCMSLIB00000579911.ms 409.1370 409.1370 0065_Trifloxystrobin M+H 0.090 0.222
CCMSLIB00000079859.ms 239.0703 239.0703 MLS001049036-01!2-(4-hydroxyphenyl)chromen-4-one M+H 0.085 0.222
CCMSLIB00000078468.ms 227.0914 227.0914 Genipin [M+H] 0.081 0.354
CCMSLIB00000080171.ms 172.0757 172.0757 MLS001049034-01!1-phenylpyrrole-2-carbaldehyde M+H 0.080 0.237
CCMSLIB00000078767.ms 303.0863 303.0863 NCGC00160273-01!4-Hydroxy-3-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyl]-6-methyl-pyran-2-one M+H 0.079 0.718
CCMSLIB00000080531.ms 187.0390 187.0390 MLS001304059-01! M+H 0.069 0.236
CCMSLIB00000085841.ms 191.1179 191.1179 MLS000859941-01!Nomega-Methyl-5-hydroxy-trypt-amine oxalate salt M+H 0.068 0.231
CCMSLIB00000566778.ms 272.1281 272.1281 Piperyline M+H 0.064 0.237
CCMSLIB00000079546.ms 444.1208 444.1208 MLS001141241-01!3-(4-chlorophenyl)-2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]propanoic acid M+H 0.064 0.309
CCMSLIB00000085908.ms 219.1128 219.1128 MLS000859911-01!N-Acetyl-5-hydroxytryptamine M+H 0.062 0.237
CCMSLIB00000086074.ms 219.1128 219.1128 MLS002154157-01!Mephenytoin50-12-4 M+H 0.061 0.237
CCMSLIB00000080219.ms 358.1649 358.1649 "MLS001142720-01!7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]chromen-2-one" M+H 0.060 0.409
CCMSLIB00000086067.ms 355.1024 355.1024 MLS001333603-01!Chlorogenic acid hemihydrate6001-76-9 M+H 0.057 0.222
CCMSLIB00000078493.ms 229.0972 229.0972 Ozagrel [M+H] 0.056 0.235
CCMSLIB00000086078.ms 255.1016 255.1016 MLS001333190-01!(S)-(+)-Ketoprofen22071-15-4 M+H 0.055 0.308
CCMSLIB00000078705.ms 296.1182 296.1182 NCGC00160283-01!1-(8-Quinolinyl)-beta-carboline M+H 0.055 0.237
CCMSLIB00000078687.ms 447.1551 447.1551 "NCGC00160147-01!2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetyl]-1,2,3,4-tetrahydro-beta-carbolin-3-ylcarboxylic acid methyl ester" M+H 0.053 0.309
CCMSLIB00000076991.ms 194.0812 194.0812 15962-46-6 [M+H] 0.053 0.308
CCMSLIB00000079900.ms 289.0707 289.0707 "MLS000877024-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one" M+H 0.052 0.409
CCMSLIB00000080572.ms 363.1315 363.1315 MLS001075309-01! M+H 0.051 0.222
CCMSLIB00000084842.ms 255.1016 255.1016 MLS001306444-01!15962-46-6 M+H 0.051 0.308
CCMSLIB00000079750.ms 352.1179 352.1179 MLS001075340-01!N-(3-acetylphenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide M+H 0.051 0.354

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: