Mass2Motif: motif_5

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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: Combined loss of H2O and CO – indicative for presence of carboxylic acid (COOH) substructure – generic substructure in amino acids and organic acids

Short Annotation: Combined loss of H2O and CO – indicative for presence of carboxylic acid (COOH) substructure – generic substructure in amino acids and organic acids

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_46.0075 1.000
  • O=CO (30)
  • C=O.O (5)
  • O.c=O (1)
  • CO.O (1)
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Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxygen compound 30 81.1 69.8 11.3
Hydrocarbon derivative 30 81.1 78.1 3.0
Organooxygen compound 30 81.1 68.4 12.7
Organic oxide 29 78.4 62.0 16.4
Carboxylic acid derivative 25 67.6 35.2 32.4
Carboxylic acid 24 64.9 13.3 51.6
Monocarboxylic acid or derivatives 24 64.9 19.7 45.2
Carbonyl group 20 54.1 41.3 12.7
Benzenoid 15 40.5 45.0 4.5
Aromatic homomonocyclic compound 13 35.1 9.6 25.5
Aromatic heteropolycyclic compound 13 35.1 40.3 5.2
Organopnictogen compound 12 32.4 46.6 14.2
Organic nitrogen compound 12 32.4 60.8 28.4
Organonitrogen compound 12 32.4 60.8 28.3
Azacycle 10 27.0 46.4 19.4
2-phenylpropanoic-acid 9 24.3 0.3 24.1
Ether 8 21.6 30.9 9.3
Monocyclic benzene moiety 7 18.9 26.6 7.7
Organohalogen compound 7 18.9 14.1 4.9
Aryl halide 7 18.9 10.8 8.1
Heteroaromatic compound 7 18.9 36.8 17.9
Alkyl aryl ether 6 16.2 24.7 8.5
1-hydroxy-2-unsubstituted benzenoid 6 16.2 8.9 7.3
Oxacycle 6 16.2 27.5 11.3
Phenol 5 13.5 6.8 6.7
Carboxamide group 5 13.5 24.1 10.6
Halobenzene 5 13.5 6.1 7.4
Phenol ether 5 13.5 13.0 0.5
1-hydroxy-4-unsubstituted benzenoid 5 13.5 5.3 8.2
Benzoyl 5 13.5 7.2 6.3
Organoheterocyclic compound 5 13.5 38.0 24.5
Anisole 4 10.8 13.4 2.6
Aromatic monoterpenoid 4 10.8 0.3 10.5
Organofluoride 4 10.8 5.2 5.6
Monocyclic monoterpenoid 4 10.8 0.3 10.5
Monoterpenoid 4 10.8 0.3 10.5
Aryl fluoride 4 10.8 3.2 7.6
Fluorobenzene 4 10.8 2.1 8.7
P-cymene 4 10.8 0.2 10.6
Biphenyl 4 10.8 0.7 10.2
Phenoxy compound 4 10.8 11.4 0.5
Vinylogous acid 4 10.8 5.4 5.4
Ketone 4 10.8 11.9 1.1
Aryl ketone 4 10.8 4.6 6.2
Polyol 4 10.8 4.9 5.9
Aryl chloride 3 8.1 7.2 0.9
Lactam 3 8.1 10.3 2.2
Tertiary carboxylic acid amide 3 8.1 12.0 3.9
Organochloride 3 8.1 8.7 0.6
2-benzopyran 3 8.1 0.7 7.4
Secondary alcohol 3 8.1 14.3 6.2
Alcohol 3 8.1 18.9 10.8
Lactone 3 8.1 12.7 4.6
Benzophenone 3 8.1 0.5 7.6
Aryl-phenylketone 3 8.1 0.7 7.4
Diphenylmethane 3 8.1 2.1 6.0
Vinylogous amide 3 8.1 4.9 3.2
Alkanolamine 2 5.4 1.1 4.3
Organic 1,3-dipolar compound 2 5.4 9.9 4.5
Propargyl-type 1,3-dipolar organic compound 2 5.4 9.9 4.5
Ketimine 2 5.4 0.7 4.7
1,4-benzodiazepine 2 5.4 0.3 5.1
Imine 2 5.4 1.6 3.8
Pyrazine 2 5.4 0.7 4.7
Diaryl ether 2 5.4 0.8 4.6
Carboxylic acid ester 2 5.4 13.9 8.5
Aliphatic heteromonocyclic compound 2 5.4 2.2 3.2
Organosulfur compound 2 5.4 7.6 2.2
Pyridine 2 5.4 8.5 3.1
Secondary carboxylic acid amide 2 5.4 15.3 9.9
Methoxybenzene 2 5.4 7.9 2.4
Cinnamic acid 2 5.4 0.1 5.3
Styrene 2 5.4 1.8 3.6
Benzopyran 2 5.4 10.7 5.3
1-benzopyran 2 5.4 10.7 5.3
Aromatic homopolycyclic compound 1 2.7 2.3 0.4
Naphthalene 1 2.7 1.9 0.8
3-phenylpropanoic-acid 1 2.7 1.4 1.3
1,3-dicarbonyl compound 1 2.7 0.5 2.2
Dicarboxylic acid or derivatives 1 2.7 4.2 1.5
Alpha-amino acid or derivatives 1 2.7 9.6 6.9
Phenazine 1 2.7 0.2 2.5
Diphenylether 1 2.7 0.3 2.4
Cyclic carboximidic acid 1 2.7 1.8 0.9
Isoindole 1 2.7 0.5 2.2
Isoindole or derivatives 1 2.7 0.7 2.0
Isoindoline 1 2.7 0.4 2.3
Isoindolone 1 2.7 0.5 2.3
Imidazole 1 2.7 4.0 1.3
N-substituted imidazole 1 2.7 3.2 0.5
Alkaloid or derivatives 1 2.7 1.1 1.6
Azole 1 2.7 8.1 5.4
Pyrimidone 1 2.7 2.1 0.6
Pyrimidine 1 2.7 4.5 1.8
Urea 1 2.7 2.8 0.1
6-oxopurine 1 2.7 0.5 2.2
Purinone 1 2.7 0.4 2.3
Xanthine 1 2.7 0.4 2.3
Pyrrolidine carboxylic acid or derivatives 1 2.7 2.1 0.6
Proline or derivatives 1 2.7 1.7 1.0
N-acyl-alpha-amino acid 1 2.7 4.4 1.7
N-acylpyrrolidine 1 2.7 1.8 0.9
Pyrrolidine 1 2.7 5.8 3.1
Pyrrolidine carboxylic acid 1 2.7 1.4 1.3
Alkylthiol 1 2.7 0.0 2.7
Pyridine carboxylic acid or derivatives 1 2.7 1.7 1.0
Pyridine carboxylic acid 1 2.7 1.1 1.6
Dihydroquinoline 1 2.7 1.2 1.5
Quinoline-2-carboxylic acid 1 2.7 0.0 2.7
Dihydroquinolone 1 2.7 1.1 1.6
Pyranopyridine 1 2.7 0.3 2.4
Chromeno[2,3-b]pyridine 1 2.7 0.0 2.7
Dialkylthioether 1 2.7 1.9 0.8
Thiolactone 1 2.7 0.0 2.7
Heterocyclic fatty acid 1 2.7 0.4 2.3
Thiocarboxylic acid or derivatives 1 2.7 0.3 2.4
Fatty acid 1 2.7 0.6 2.1
Thiolane 1 2.7 0.1 2.6
Fatty acyl 1 2.7 5.9 3.2
Thiocarboxylic acid ester 1 2.7 0.3 2.4
Sulfenyl compound 1 2.7 2.7 0.0
Carbothioic s-lactone 1 2.7 0.0 2.7
Thioether 1 2.7 3.2 0.5
N-acyl-alpha amino acid or derivatives 1 2.7 6.4 3.7
Benzenetriol 1 2.7 0.1 2.6
Benzoic acid 1 2.7 1.3 1.4
Gallic acid 1 2.7 0.0 2.7
Pyrogallol derivative 1 2.7 0.1 2.6
Benzoic acid or derivatives 1 2.7 3.3 0.6
Chlorobenzene 1 2.7 4.2 1.5
4-halobenzoic acid or derivatives 1 2.7 0.4 2.3
Halobenzoic acid or derivatives 1 2.7 0.6 2.1
Benzamide 1 2.7 1.8 1.0
Phenoxyacetate 1 2.7 0.3 2.4
Acetal 1 2.7 4.4 1.7
Cinnoline 1 2.7 0.0 2.7
Pyridazine 1 2.7 0.2 2.5
Benzodioxole 1 2.7 1.2 1.5
Pyranone 1 2.7 10.1 7.4
6,7-dihydroxycoumarin 1 2.7 0.0 2.7
Pyran 1 2.7 10.7 8.0
Isocoumarin 1 2.7 0.6 2.1
Quinoxaline 1 2.7 0.5 2.3
Pyrazine carboxylic acid 1 2.7 0.1 2.7
Pyrazine carboxylic acid or derivatives 1 2.7 0.1 2.6
3'-hydroxyflavonoid 1 2.7 0.5 2.2
Chromone 1 2.7 3.1 0.4
Aryl alkyl ketone 1 2.7 3.2 0.5
Flavanonol 1 2.7 0.1 2.6
Chromane 1 2.7 1.8 0.9
4'-hydroxyflavonoid 1 2.7 1.2 1.5
Catechol 1 2.7 0.8 1.9
3-hydroxyflavonoid 1 2.7 0.4 2.3
5-hydroxyflavonoid 1 2.7 1.6 1.1
Hydroxyflavonoid 1 2.7 1.9 0.8
7-hydroxyflavonoid 1 2.7 1.4 1.3
Kaurane diterpenoid 1 2.7 0.0 2.7
Aliphatic homopolycyclic compound 1 2.7 3.7 1.0

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
CCMSLIB00000579825.ms 231.1016 231.1016 0001_Naproxen M+H 0.213 0.995
CCMSLIB00000579798.ms 211.0601 211.0601 Hydroxy benzyl malonic acid M+H 0.196 1.000
CCMSLIB00000076982.ms 207.1380 207.1380 15687-27-1 [M+H] 0.185 1.000
CCMSLIB00000579696.ms 301.0738 301.0738 Temazepam M+H 0.176 1.000
CCMSLIB00000005246.ms 207.1380 207.1380 IbuprofenLysine M+H 0.173 1.000
CCMSLIB00000079908.ms 225.0659 225.0659 MLS000777209-01!phenazine-1-carboxylic acid M+H 0.167 1.000
CCMSLIB00000085840.ms 162.0550 162.0550 "MLS000860043-01!1,5-Isoquinolinediol" M+H 0.144 1.000
CCMSLIB00000005982.ms 245.0972 245.0972 Flurbiprofen M+H 0.130 1.000
CCMSLIB00000005469.ms 243.1016 243.1016 FenoprofenCa M+H 0.128 1.000
CCMSLIB00000079200.ms 245.0972 245.0972 Flurbiprofen [M+H] 0.125 1.000
CCMSLIB00000579779.ms 321.0192 321.0192 0588_Lorazepam M+H 0.122 1.000
CCMSLIB00000077053.ms 245.0972 245.0972 Flurbiprofen [M+H] 0.119 1.000
CCMSLIB00000478502.ms 195.0652 195.0652 4-hydroxymellein_130076 M+H 0.113 1.000
CCMSLIB00000579770.ms 287.0582 287.0582 0615_Oxazepam M+H 0.112 1.000
CCMSLIB00000579789.ms 207.1380 207.1380 Ibuprofen M+H 0.111 1.000
CCMSLIB00000579812.ms 255.1016 255.1016 0174_Ketoprofen M+H 0.104 1.000
CCMSLIB00000084881.ms 282.1125 282.1125 MLS000069761-01!ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETIC ACID M+H 0.100 1.000
CCMSLIB00000078237.ms 245.0972 245.0972 Flurbiprofen (Ansaid) [M+H] 0.092 1.000
CCMSLIB00000005678.ms 255.1016 255.1016 Ketoprofen M+H 0.086 1.000
CCMSLIB00000424946.ms 207.1380 207.1380 Ibuprofen M+H 0.083 1.000
CCMSLIB00000005669.ms 255.1016 255.1016 Ketoprofen M+H 0.081 1.000
CCMSLIB00000579613.ms 267.1088 267.1088 "1-(3-carboxypropyl)-3,7-dimethylxanthine" M+H 0.079 1.000
CCMSLIB00000078408.ms 218.0845 218.0845 Captopril (Capoten) [M+H] 0.076 1.000
CCMSLIB00000080012.ms 190.0499 190.0499 MLS002172436-01!4-oxo-1H-quinoline-2-carboxylic acid M+H 0.068 1.000
CCMSLIB00000078359.ms 256.0968 256.0968 Pranoprofen [M+H] 0.065 1.000
CCMSLIB00000005961.ms 250.0202 250.0202 Erdosteine M+H 0.065 1.000
CCMSLIB00000078850.ms 171.0288 171.0288 Gallic acid M+H 0.064 1.000
CCMSLIB00000579861.ms 362.1154 362.1154 0009_Bezafibrate M+H 0.061 1.000
CCMSLIB00000085158.ms 263.0662 263.0662 MLS001148076-01! M+H 0.061 1.000
CCMSLIB00000478501.ms 211.0601 211.0601 "4,7-dihydroxymellein_130075" M+H 0.061 1.000
CCMSLIB00000579922.ms 179.0703 179.0703 4-Methoxycinnamic acid M+H 0.058 1.000
CCMSLIB00000478424.ms 289.0707 289.0707 2-Hydroxyalternariol-9-methyl ether_120110 M+H 0.055 1.000
CCMSLIB00000224017.ms 175.0502 175.0502 quinoxaline-2-carboxylic acid M+H 0.055 1.000
CCMSLIB00000078866.ms 305.0656 305.0656 Taxifolin M+H 0.055 1.000
CCMSLIB00000079238.ms 321.0192 321.0192 "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one" [M+H] 0.052 1.000
CCMSLIB00000081276.ms 303.2319 303.2319 Kaurenic acid M+H 0.050 1.000
CCMSLIB00000079404.ms 179.0703 179.0703 MLS002473129-01!(E)-3-(4-methoxyphenyl)prop-2-enoic acid M+H 0.050 1.000

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: