Mass2Motif: motif_32

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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 1.0. 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
fragment_177.0525 0.309
  • Cc1cc(=O)oc2cc(O)ccc12 (4)
  • Cc1cc(=O)oc2ccc(O)cc12 (2)
  • CCOC(=O)c1ccccc1C=O (2)
  • COc1cccc(C=CC(=O)O)c1 (1)
  • CC1(C)C(=O)Oc2ccc(O)cc21 (1)
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  • COc1cc(C=CC=O)ccc1O (1)
  • COc1ccc(cc1O)CCC=O (1)
fragment_115.0525 0.237
  • cccc1ccccc1 (3)
  • cc(C)c1ccccc1 (2)
  • O=C1NCCNC1=O (1)
  • CC(C)c1ccccc1 (1)
  • O=C1CCNC(=O)N1 (1)
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  • CC=Cc1ccccc1 (1)
fragment_145.0275 0.222
  • O=CC=Cc1ccc(O)cc1 (3)
  • FC(F)(F)c1ccccc1 (3)
  • O=c1ccoc2ccccc12 (1)
fragment_117.0325 0.187
  • C=Cc1ccc(O)cc1 (3)
  • C=Cc1cccc(O)c1 (1)
fragment_149.0575 0.045
  • O=cccc1cccc(O)c1 (2)
  • O=cccc1ccc(O)cc1 (1)
  • CC1C(=O)Oc2ccccc21 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 19 76 83.8 7.8
Organooxygen compound 18 72 68.7 3.3
Organic oxide 18 72 59.3 12.7
Organic oxygen compound 18 72 71.2 0.8
Benzenoid 14 56 43.1 12.9
Carbonyl group 11 44 26.6 17.4
Carboxylic acid derivative 10 40 21.8 18.2
Organoheterocyclic compound 9 36 37.2 1.2
Aromatic heteropolycyclic compound 9 36 38.3 2.3
Monocarboxylic acid or derivatives 9 36 15.9 20.1
Heteroaromatic compound 8 32 40.3 8.3
Oxacycle 8 32 30.3 1.7
Aromatic homomonocyclic compound 8 32 16.7 15.3
1-benzopyran 7 28 16.7 11.3
1-hydroxy-2-unsubstituted benzenoid 7 28 16.6 11.4
Benzopyran 7 28 16.7 11.3
Pyran 7 28 14.1 13.9
Lactone 7 28 6.4 21.6
Pyranone 7 28 13.6 14.4
Monocyclic benzene moiety 7 28 28.5 0.5
Carboxylic acid 6 24 12.7 11.3
Organopnictogen compound 6 24 53.3 29.3
Carboxylic acid ester 6 24 8.8 15.2
Organic nitrogen compound 5 20 55.2 35.2
Organonitrogen compound 5 20 54.9 34.9
Phenol 4 16 12.5 3.5
Styrene 4 16 2.3 13.7
Coumarin o-glycoside 3 12 0.6 11.4
1-o-glucuronide 3 12 0.3 11.7
Glucuronic acid or derivatives 3 12 0.3 11.7
Glycosyl compound 3 12 9.8 2.2
Hydroxy acid 3 12 1.4 10.6
Alcohol 3 12 21.0 9.0
Monosaccharide 3 12 7.9 4.1
Acetal 3 12 9.9 2.1
O-glucuronide 3 12 0.3 11.7
Oxane 3 12 9.2 2.8
Phenolic glycoside 3 12 4.0 8.0
Coumarin-7-o-glycoside 3 12 0.5 11.5
Beta-hydroxy acid 3 12 1.3 10.7
O-glycosyl compound 3 12 7.6 4.4
Secondary alcohol 3 12 16.9 4.9
Polyol 3 12 10.5 1.5
Organofluoride 3 12 3.8 8.2
Trifluoromethylbenzene 3 12 1.0 11.0
Organohalogen compound 3 12 13.8 1.8
Alkyl halide 3 12 3.0 9.0
Alkyl fluoride 3 12 2.1 9.9
Alkyl aryl ether 3 12 21.6 9.6
Ether 3 12 25.6 13.6
Benzoyl 3 12 6.5 5.5
Hydroxycoumarin 2 8 0.5 7.5
Methyl ester 2 8 1.5 6.5
Organic sulfonic acid or derivatives 2 8 3.1 4.9
Organosulfur compound 2 8 7.2 0.8
Organosulfonic acid or derivatives 2 8 3.1 4.9
Sulfonyl 2 8 3.8 4.2
Azacycle 2 8 36.1 28.1
Benzoate ester 2 8 1.2 6.8
Dicarboxylic acid or derivatives 2 8 3.4 4.6
1-hydroxy-4-unsubstituted benzenoid 2 8 11.7 3.7
Amine 2 8 27.0 19.0
Phenoxy compound 2 8 11.7 3.7
Methoxyphenol 2 8 2.6 5.4
Anisole 2 8 14.8 6.8
Phenol ether 2 8 10.6 2.6
Methoxybenzene 2 8 7.5 0.5
Coumaric acid or derivatives 2 8 0.9 7.1
7-hydroxycoumarin 1 4 0.8 3.2
Methanesulfonate 1 4 0.1 3.9
Coumaran 1 4 1.0 3.0
Benzofuran 1 4 1.1 2.9
Sulfonic acid ester 1 4 0.1 3.9
Organosulfonic acid ester 1 4 0.1 3.9
1,3,5-triazine 1 4 1.3 2.7
S-triazinyl-2-sulfonylurea 1 4 0.1 3.9
Carbonic acid derivative 1 4 2.8 1.2
Benzenesulfonamide 1 4 1.1 2.9
Alkoxy-s-triazine 1 4 0.3 3.7
Benzenesulfonyl group 1 4 2.5 1.5
2-methoxy-1,3,5-triazine 1 4 0.5 3.5
Aminosulfonyl compound 1 4 2.2 1.8
Triazine 1 4 0.6 3.4
Amino-1,3,5-triazine 1 4 0.9 3.1
Aromatic heteromonocyclic compound 1 4 14.8 10.8
Benzoic acid 1 4 0.9 3.1
7-hydroxyflavonoid 1 4 6.8 2.8
3'-hydroxyflavonoid 1 4 3.9 0.1
Hydroxyflavonoid 1 4 9.9 5.9
Chromone 1 4 11.7 7.7
Flavone 1 4 6.6 2.6
Cinnamaldehyde 1 4 0.0 4.0
Alpha,beta-unsaturated aldehyde 1 4 0.0 4.0
Enal 1 4 0.0 4.0
Aldehyde 1 4 1.5 2.5
Naphthalene 1 4 2.4 1.6
Aromatic homopolycyclic compound 1 4 2.2 1.8
Aralkylamine 1 4 12.2 8.2
Tertiary amine 1 4 10.6 6.6
Tertiary aliphatic amine 1 4 9.5 5.5
Aryl ketone 1 4 5.0 1.0
Hydroxycinnamic acid or derivatives 1 4 0.7 3.3
Alpha,beta-unsaturated ketone 1 4 0.8 3.2
Acryloyl-group 1 4 0.8 3.2
Ketone 1 4 8.1 4.1
Enone 1 4 0.8 3.2
Cinnamylphenol 1 4 0.8 3.2
Cinnamic acid or derivatives 1 4 1.1 2.9
Organic cation 1 4 2.0 2.0
Enoate ester 1 4 1.5 2.5
Fatty acyl 1 4 4.8 0.8
Catechol 1 4 3.3 0.7
Alpha,beta-unsaturated carboxylic ester 1 4 1.5 2.5
Quaternary ammonium salt 1 4 0.6 3.4
Fatty acid ester 1 4 1.3 2.7
Cinnamic acid ester 1 4 0.7 3.3
Tetraalkylammonium salt 1 4 0.7 3.3
Acyl choline 1 4 0.2 3.8
Organic salt 1 4 1.2 2.8
Hydroxycinnamic acid 1 4 0.1 3.9
Cinnamic acid 1 4 0.3 3.7
Ureide 1 4 0.1 3.9
Penicillin 1 4 0.1 3.9
Alpha-amino acid amide 1 4 1.4 2.6
Carboxamide group 1 4 9.6 5.6
Urea 1 4 2.0 2.0
Lactam 1 4 5.2 1.2
Azetidine 1 4 0.3 3.7
Alpha peptide 1 4 0.3 3.7
Dioxopiperazine 1 4 0.0 4.0
Dialkylthioether 1 4 1.1 2.9
1,4-diazinane 1 4 1.5 2.5
N-carbamoyl-alpha-amino acid or derivatives 1 4 0.1 3.9
Piperazine 1 4 1.5 2.5
Hemithioaminal 1 4 0.3 3.7
Piperazine-1-carboxamide 1 4 0.0 4.0
N-alkylpiperazine 1 4 1.4 2.6
Penam 1 4 0.1 3.9
N-substituted-alpha-amino acid 1 4 0.5 3.5
Phenylacetamide 1 4 0.7 3.3
Tertiary carboxylic acid amide 1 4 5.0 1.0
Alpha-amino acid or derivatives 1 4 3.7 0.3
Thioether 1 4 1.9 2.1
Dicarboximide 1 4 0.6 3.4
Secondary carboxylic acid amide 1 4 4.8 0.8
Beta-lactam 1 4 0.2 3.8
Thiazolidine 1 4 0.4 3.6
N-acyl-alpha amino acid or derivatives 1 4 1.6 2.4

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 spectra Precursor Mass Parent mass Annotation Probability Overlap Score
washington_0806.ms 177.0546 177.0546 washington_0806 0.650 0.354
riken_0687.ms 115.0507 115.0507 riken_0687 0.460 0.236
ipb_0145.ms 353.0867 353.0867 ipb_0145 0.428 0.309
washington_0627.ms 353.0867 353.0867 washington_0627 0.318 0.306
ufz_0294.ms 177.0546 177.0546 ufz_0294 0.299 0.588
eawag_0534.ms 409.1370 409.1370 eawag_0534 0.211 0.457
washington_1029.ms 286.1438 286.1438 washington_1029 0.207 0.424
eawag_0029.ms 257.0478 257.0478 eawag_0029 0.201 0.590
eawag_0274.ms 446.0352 446.0352 eawag_0274 0.178 0.222
ufz_0303.ms 195.0652 195.0652 ufz_0303 0.164 0.309
washington_0813.ms 177.0546 177.0546 washington_0813 0.146 0.590
mpi_0004.ms 353.0867 353.0867 mpi_0004 0.144 0.354
washington_0168.ms 255.0652 255.0652 washington_0168 0.136 0.222
riken_0418.ms 133.0653 133.0653 riken_0418 0.136 0.237
washington_0412.ms 611.1971 611.1971 washington_0412 0.132 0.309
fiocruz_0022.ms 183.0917 183.0917 fiocruz_0022 0.119 0.237
riken_0449.ms 181.0501 181.0501 riken_0449 0.117 0.409
ufz_0129.ms 409.1370 409.1370 ufz_0129 0.100 0.457
eawag_0690.ms 292.2060 292.2060 eawag_0690 0.087 0.237
ipb_0107.ms 183.0917 183.0917 ipb_0107 0.084 0.236
washington_1100.ms 345.1333 345.1333 washington_1100 0.081 0.718
eawag_0763.ms 223.0965 223.0965 eawag_0763 0.062 0.308
ipb_0007.ms 266.1387 266.1387 ipb_0007 0.060 0.409
riken_0384.ms 195.0657 195.0657 riken_0384 0.052 0.308
riken_0503.ms 518.1709 518.1709 riken_0503 0.052 0.237

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.