Mass2Motif: motif_40

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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: CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O)

Short Annotation: CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O)

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 1.0000000000000004. 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_27.9925 0.937
  • C=O (16)
  • c=O (5)
  • C.o (2)
  • cO (1)
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loss_55.9875 0.040
  • cc(=O)o (2)
  • C=O.C=O (1)
  • O.cc=O (1)
  • CC=O.O (1)
Show More
loss_54.0125 0.024
  • ccc=O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxygen compound 14 56 69.8 13.8
Hydrocarbon derivative 14 56 78.1 22.1
Organooxygen compound 14 56 68.4 12.4
Organic oxide 12 48 62.0 14.0
Organic nitrogen compound 12 48 60.8 12.8
Organonitrogen compound 12 48 60.8 12.8
Benzenoid 11 44 45.0 1.0
Azacycle 11 44 46.4 2.4
Aromatic heteropolycyclic compound 11 44 40.3 3.7
Organopnictogen compound 10 40 46.6 6.6
Heteroaromatic compound 7 28 36.8 8.8
Carboxylic acid derivative 6 24 35.2 11.2
Organic 1,3-dipolar compound 6 24 9.9 14.1
Propargyl-type 1,3-dipolar organic compound 6 24 9.9 14.1
Carbonyl group 4 16 41.3 25.3
Vinylogous amide 4 16 4.9 11.1
Oxacycle 4 16 27.5 11.5
Organoheterocyclic compound 4 16 38.0 22.0
Aryl chloride 3 12 7.2 4.8
Organohalogen compound 3 12 14.1 2.1
Lactam 3 12 10.3 1.7
Organochloride 3 12 8.7 3.3
Aryl halide 3 12 10.8 1.2
Pyrrolidine 2 8 5.8 2.2
Pyrrole 2 8 7.6 0.4
Monocyclic benzene moiety 2 8 26.6 18.6
Delta-lactam 2 8 0.4 7.6
Piperidinone 2 8 0.4 7.6
Alpha-amino acid or derivatives 2 8 9.6 1.6
Polyol 2 8 4.9 3.1
Lactone 2 8 12.7 4.7
Alkyl aryl ether 2 8 24.7 16.7
Indole or derivatives 2 8 5.0 3.0
Ether 2 8 30.9 22.9
Carboxylic acid 2 8 13.3 5.3
Pyridine carboxylic acid or derivatives 2 8 1.7 6.3
Monocarboxylic acid or derivatives 2 8 19.7 11.7
Pyridine carboxylic acid 2 8 1.1 6.9
Pyridine 2 8 8.5 0.5
Dihydroquinoline 2 8 1.2 6.8
Quinoline-2-carboxylic acid 2 8 0.0 8.0
Dihydroquinolone 2 8 1.1 6.9
Furan 2 8 2.2 5.8
Benzofuran 2 8 1.8 6.2
Ketone 2 8 11.9 3.9
Aryl ketone 2 8 4.6 3.4
Indole 2 8 6.9 1.1
Quinazoline 2 8 1.1 6.9
3-imidazoline 2 8 0.2 7.8
Halobenzene 1 4 6.1 2.1
1-phenylpyrrolidine 1 4 0.1 3.9
1,3-dichlorobenzene 1 4 0.8 3.2
Piperidinedione 1 4 0.2 3.8
Dicarboximide 1 4 1.6 2.4
Chlorobenzene 1 4 4.2 0.2
Pyrrolidone 1 4 1.1 2.9
Carboxylic acid imide 1 4 0.6 3.4
Phenylpiperidine 1 4 0.8 3.2
2-pyrrolidone 1 4 1.0 3.0
Carboxylic acid imide, n-substituted 1 4 0.5 3.5
Isocyanate 1 4 0.0 4.0
Toluene diisocyanate 1 4 0.0 4.0
Aromatic homomonocyclic compound 1 4 9.6 5.6
Pyrazine 1 4 0.7 3.3
Phenazine 1 4 0.2 3.8
Aliphatic heteromonocyclic compound 1 4 2.2 1.8
Macrolide 1 4 1.6 2.4
Macrolactam 1 4 1.7 2.3
Carboxylic acid ester 1 4 13.9 9.9
Alpha-amino acid ester 1 4 1.5 2.5
Cyclic depsipeptide 1 4 0.5 3.5
Cyclic carboximidic acid 1 4 1.8 2.2
Hexacarboxylic acid or derivatives 1 4 0.1 3.9
N-acylimine 1 4 0.2 3.8
Amine 1 4 25.0 21.0
Amino acid or derivatives 1 4 10.7 6.7
Tetrahydropyridine 1 4 0.2 3.8
Hydropyridine 1 4 0.6 3.4
Primary aromatic amine 1 4 3.3 0.7
Aniline or substituted anilines 1 4 3.6 0.4
Aromatic heteromonocyclic compound 1 4 14.3 10.3
Lactim 1 4 0.1 3.9
Primary amine 1 4 6.3 2.3
Dihydroindole 1 4 0.4 3.6
Piperazine 1 4 2.9 1.1
Secondary carboxylic acid amide 1 4 15.3 11.3
2,5-dioxopiperazine 1 4 0.5 3.5
1,4-diazinane 1 4 2.9 1.1
Tertiary carboxylic acid amide 1 4 12.0 8.0
Indolizidine 1 4 0.3 3.7
Piperidine 1 4 9.4 5.4
N-alkylpiperazine 1 4 3.1 0.9
Dioxopiperazine 1 4 0.5 3.5
Carboxamide group 1 4 24.1 20.1
2,2-dimethyl-1-benzopyran 1 4 1.5 2.5
Azaspirodecane 1 4 0.2 3.8
Phenylbenzofuran 1 4 0.0 4.0
Vinylogous acid 1 4 5.4 1.4
2-phenylbenzofuran 1 4 0.0 4.0
Benzaldehyde 1 4 0.1 3.9
Benzoyl 1 4 7.2 3.2
Benzenetriol 1 4 0.1 3.9
O-cresol 1 4 0.2 3.8
2-arylbenzofuran flavonoid 1 4 0.1 3.9
Toluene 1 4 2.3 1.7
Aryl-aldehyde 1 4 0.1 3.9
Phenol 1 4 6.8 2.8
Hydroxybenzaldehyde 1 4 0.0 4.0
Pyrogallol derivative 1 4 0.1 3.9
M-cresol 1 4 0.3 3.7
Aldehyde 1 4 1.1 2.9
P-cresol 1 4 0.1 3.9
1-hydroxy-2-unsubstituted benzenoid 1 4 8.9 4.9
8-hydroxyquinoline 1 4 0.1 3.9
1-hydroxy-4-unsubstituted benzenoid 1 4 5.3 1.3
Hydroxyquinoline 1 4 0.2 3.8
Hydroxyindole 1 4 0.6 3.4
Ketimine 1 4 0.7 3.3
Substituted pyrrole 1 4 3.9 0.1
Imine 1 4 1.6 2.4
Indoloquinazoline 1 4 0.0 4.0
Pyrimidone 1 4 2.1 1.9
Pyrimidine 1 4 4.5 0.5
Benzopyran 1 4 10.7 6.7
Pyranone 1 4 10.1 6.1
8-methoxypsoralen 1 4 0.1 3.9
Pyran 1 4 10.7 6.7
1-benzopyran 1 4 10.7 6.7
Anisole 1 4 13.4 9.4

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 spectraPrecursor MassParent massAnnotationProbabilityOverlap Score
CCMSLIB00000579923.ms 161.0597 161.0597 4-Methylcoumarin M+H 0.266 0.976
CCMSLIB00000080019.ms 197.0709 197.0709 MLS000737174-01! M+H 0.207 0.937
CCMSLIB00000080281.ms 237.0659 237.0659 MLS000574959-01! M+H 0.191 1.000
CCMSLIB00000579864.ms 284.0240 284.0240 2385_Procymidone M+H 0.166 0.976
CCMSLIB00000531480.ms 488.3119 488.3119 Beauverolide I M+H 0.146 0.937
CCMSLIB00000579628.ms 175.0502 175.0502 "0376_2,4-Toluene diisocyanate" M+H 0.143 0.937
CCMSLIB00000072553.ms 197.0709 197.0709 1-hydroxyphenazine M+H 0.138 0.937
CCMSLIB00000577746.ms 1111.6384 1111.6384 valinomycin_21580_dereplictor_pv_5.38691e-14 M+H 0.120 0.937
CCMSLIB00000579544.ms 203.0927 203.0927 0147_Metamitron M+H 0.119 0.937
CCMSLIB00000077138.ms 233.1285 233.1285 Aminoglutethimide [M+H] 0.101 0.937
CCMSLIB00000478494.ms 448.2231 448.2231 Notoamide B_130068 M+H 0.100 0.937
CCMSLIB00000080012.ms 190.0499 190.0499 MLS002172436-01!4-oxo-1H-quinoline-2-carboxylic acid M+H 0.100 0.937
CCMSLIB00000577669.ms 587.3803 587.3803 sansalvamide_12333_dereplictor_pv_1.71418e-17 M+H 0.080 0.937
CCMSLIB00000070263.ms 545.1496 545.1496 Scytonemin M+H 0.080 0.976
CCMSLIB00000478515.ms 359.0761 359.0761 Epicoccolide B_130095 M+H 0.075 0.976
CCMSLIB00000577629.ms 639.4327 639.4327 Sporidesmolide-I_27118_dereplictor_pv_5.76547e-20 M+H 0.070 0.937
CCMSLIB00000078796.ms 206.0448 206.0448 NCGC00094846-03!XANTHURENIC ACID M+H 0.062 0.937
CCMSLIB00000001576.ms 535.2891 535.2891 Microsporin A M+Na 0.061 0.937
CCMSLIB00000079110.ms 263.0815 263.0815 3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one [M+H] 0.060 0.937
CCMSLIB00000079114.ms 256.0039 256.0039 anagrelide hydrochloride [M+H] 0.060 0.937
CCMSLIB00000080412.ms 249.0659 249.0659 "MLS001049121-01!indolo[2,1-b]quinazoline-6,12-dione" M+H 0.059 0.976
CCMSLIB00000077111.ms 217.0495 217.0495 Methoxsalen [M+H] 0.058 0.976
CCMSLIB00000078597.ms 256.0039 256.0039 Anagrelide hydrochloride [M+H] 0.056 0.937
CCMSLIB00000579578.ms 114.0662 114.0662 Creatinine M+H 0.055 0.937
CCMSLIB00000577734.ms 756.3855 756.3855 Beauvericin_G2_55515_dereplictor_pv_1.71589e-14 M+H 0.051 0.937

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: