Mass2Motif: motif_49

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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: Loss possibly indicative of carboxylic acid group with 1-carbon attached.

Short Annotation: Loss possibly indicative of carboxylic acid group with 1-carbon attached.

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_60.0225 1.000
  • CC(=O)O (15)
  • COC=O (11)
  • C.O=CO (3)
  • CO.CO (2)
  • CC=O.O (1)
Show More
  • CO.c=O (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxygen compound 32 69.6 69.8 0.2
Hydrocarbon derivative 32 69.6 78.1 8.6
Organooxygen compound 32 69.6 68.4 1.2
Organic oxide 31 67.4 62.0 5.4
Carboxylic acid derivative 25 54.3 35.2 19.1
Carboxylic acid ester 25 54.3 13.9 40.4
Carbonyl group 23 50 41.3 8.7
Benzenoid 21 45.7 45.0 0.7
Aromatic heteropolycyclic compound 18 39.1 40.3 1.2
Ether 16 34.8 30.9 3.8
Ketone 16 34.8 11.9 22.9
Organic nitrogen compound 15 32.6 60.8 28.2
Organonitrogen compound 15 32.6 60.8 28.2
Monocarboxylic acid or derivatives 14 30.4 19.7 10.8
Methyl ester 14 30.4 2.3 28.1
Organoheterocyclic compound 14 30.4 38.0 7.6
Heteroaromatic compound 13 28.3 36.8 8.6
Alkyl aryl ether 13 28.3 24.7 3.5
Organopnictogen compound 12 26.1 46.6 20.5
Azacycle 11 23.9 46.4 22.5
Oxacycle 10 21.7 27.5 5.8
Anisole 10 21.7 13.4 8.3
Carboxylic acid 8 17.4 13.3 4.1
Lactone 8 17.4 12.7 4.7
Alpha-acyloxy ketone 8 17.4 1.2 16.1
Aryl ketone 8 17.4 4.6 12.8
1-hydroxy-2-unsubstituted benzenoid 8 17.4 8.9 8.5
Carboxamide group 8 17.4 24.1 6.7
Tertiary alcohol 8 17.4 5.5 11.9
Alcohol 8 17.4 18.9 1.6
Pyrrole 7 15.2 7.6 7.6
Cyclohexenone 7 15.2 2.3 12.9
Progestogin-skeleton 7 15.2 2.5 12.7
Oxosteroid 7 15.2 3.9 11.4
3-oxosteroid 7 15.2 3.3 11.9
Cyclic ketone 7 15.2 5.2 10.0
20-oxosteroid 7 15.2 2.5 12.7
Aliphatic homopolycyclic compound 7 15.2 3.7 11.6
Aryl alkyl ketone 7 15.2 3.2 12.0
Vinylogous acid 7 15.2 5.4 9.8
Indole 6 13.0 6.9 6.2
Monocyclic benzene moiety 6 13.0 26.6 13.6
Steroid ester 6 13.0 0.8 12.2
Phenol 6 13.0 6.8 6.2
Cyclic alcohol 6 13.0 5.3 7.8
3-alkylindole 5 10.9 4.9 6.0
Indole or derivatives 5 10.9 5.0 5.9
Phenol ether 5 10.9 13.0 2.1
Tertiary carboxylic acid amide 5 10.9 12.0 1.1
Amine 5 10.9 25.0 14.2
Amino acid or derivatives 5 10.9 10.7 0.2
Tricarboxylic acid or derivatives 5 10.9 0.6 10.2
Benzopyran 4 8.7 10.7 2.0
1-benzopyran 4 8.7 10.7 2.0
3-oxo-delta-4-steroid 4 8.7 1.2 7.5
Delta-4-steroid 4 8.7 1.2 7.4
Dicarboxylic acid or derivatives 4 8.7 4.2 4.5
Hydroxybenzoic acid 4 8.7 0.4 8.3
Aromatic homomonocyclic compound 4 8.7 9.6 0.9
Salicylic acid or derivatives 4 8.7 0.5 8.2
Diaryl ether 4 8.7 0.8 7.9
Carbazole 4 8.7 0.8 7.9
Aralkylamine 4 8.7 10.5 1.8
Vinca alkaloid skeleton 4 8.7 0.2 8.5
Pyrrolidine 4 8.7 5.8 2.9
N-alkylpyrrolidine 4 8.7 2.2 6.5
Piperidine 4 8.7 9.4 0.7
Tertiary amine 4 8.7 14.6 5.9
Tertiary aliphatic amine 4 8.7 13.7 5.0
1,2-aminoalcohol 4 8.7 3.3 5.4
Pyridine 3 6.5 8.5 2.0
Phenoxy compound 3 6.5 11.4 4.8
Benzoyl 3 6.5 7.2 0.7
Secondary carboxylic acid amide 3 6.5 15.3 8.7
Butyrophenone 3 6.5 0.6 5.9
Depsidone 3 6.5 0.1 6.5
1,4-dioxepine 3 6.5 0.1 6.4
Dioxepine 3 6.5 0.1 6.4
Substituted pyrrole 2 4.3 3.9 0.5
Pyridine carboxylic acid or derivatives 2 4.3 1.7 2.6
Pyridine carboxylic acid 2 4.3 1.1 3.3
Methoxybenzene 2 4.3 7.9 3.5
Pyranone 2 4.3 10.1 5.7
Pyran 2 4.3 10.7 6.3
Acetamide 2 4.3 0.6 3.8
Anilide 2 4.3 1.6 2.7
Alpha-amino acid ester 2 4.3 1.5 2.8
Dialkyl ether 2 4.3 7.7 3.3
Fatty acid ester 2 4.3 2.5 1.8
Secondary alcohol 2 4.3 14.3 10.0
Polyol 2 4.3 4.9 0.5
1-hydroxy-4-unsubstituted benzenoid 2 4.3 5.3 0.9
Gamma butyrolactone 2 4.3 1.0 3.3
Chromone 2 4.3 3.1 1.2
Chromane 2 4.3 1.8 2.5
Tetracarboxylic acid or derivatives 2 4.3 0.4 4.0
Oxolane 2 4.3 2.2 2.2
Alpha,beta-unsaturated carboxylic ester 2 4.3 2.9 1.5
Enoate ester 2 4.3 2.9 1.5
Styrene 2 4.3 1.8 2.6
Aromatic heteromonocyclic compound 2 4.3 14.3 9.9
Indolyl carboxylic acid derivative 1 2.2 0.6 1.6
Quinoline 1 2.2 0.9 1.3
Quinoxaline 1 2.2 0.5 1.7
Pyrazine 1 2.2 0.7 1.4
Pyrazine carboxylic acid 1 2.2 0.1 2.1
Pyrazine carboxylic acid or derivatives 1 2.2 0.1 2.1
Harman 1 2.2 0.6 1.5
Beta-carboline 1 2.2 2.4 0.2
Pyridoindole 1 2.2 2.0 0.2
Phenylbenzofuran 1 2.2 0.0 2.1
Furanocoumarin 1 2.2 0.2 2.0
Coumarin 1 2.2 5.6 3.4
Psoralen 1 2.2 0.8 1.3
Furan 1 2.2 2.2 0.0
Linear furanocoumarin 1 2.2 0.2 2.0
Chlorin 1 2.2 0.0 2.1
Phorbine skeleton 1 2.2 0.0 2.2
1,3-dicarbonyl compound 1 2.2 0.5 1.7
Benzoic acid 1 2.2 1.3 0.9
Salicylic acid 1 2.2 0.3 1.9
N-acetylarylamine 1 2.2 0.1 2.0
Acylaminobenzoic acid or derivatives 1 2.2 0.3 1.9
Acetanilide 1 2.2 0.1 2.0
N-arylamide 1 2.2 1.7 0.5
Xylene 1 2.2 0.8 1.3
M-xylene 1 2.2 0.7 1.5
Alanine or derivatives 1 2.2 1.3 0.8
Alpha-amino acid or derivatives 1 2.2 9.6 7.4
N-acyl-amine 1 2.2 2.3 0.1
Amino acid 1 2.2 2.9 0.8
Alpha peptide 1 2.2 0.9 1.2
Fatty amide 1 2.2 3.0 0.8
Fatty acyl 1 2.2 5.9 3.8
Primary aliphatic amine 1 2.2 2.8 0.7
Alpha-amino acid amide 1 2.2 4.1 1.9
Phenylalanine or derivatives 1 2.2 1.6 0.5
Primary amine 1 2.2 6.3 4.2
Aspartic acid or derivatives 1 2.2 0.0 2.1
Amphetamine or derivatives 1 2.2 2.8 0.6
N-acyl-alpha amino acid or derivatives 1 2.2 6.4 4.2
Taxane diterpenoid 1 2.2 0.3 1.9
Benzoic acid or derivatives 1 2.2 3.3 1.1
Benzoate ester 1 2.2 1.5 0.7
Oxetane 1 2.2 0.4 1.8
7-hydroxycoumarin 1 2.2 0.2 1.9
Vinylogous ester 1 2.2 1.7 0.5
Pyrimidine 1 2.2 4.5 2.3
Nitrile 1 2.2 1.0 1.2
Benzonitrile 1 2.2 0.2 2.0
Phenyl-beta-methoxyacrylate 1 2.2 0.0 2.1
Carbonitrile 1 2.2 1.0 1.2
Hydroxysteroid 1 2.2 2.3 0.1
17-hydroxysteroid 1 2.2 1.7 0.5
11-oxosteroid 1 2.2 0.3 1.9
Alpha-hydroxy ketone 1 2.2 1.6 0.6
Dihydrofuranoquinoline 1 2.2 0.0 2.1
Primary alcohol 1 2.2 5.5 3.3
1,2-diol 1 2.2 0.8 1.4
Dihydrofuran 1 2.2 0.6 1.6
2-furanone 1 2.2 0.5 1.7
Enol 1 2.2 0.9 1.3
Perylenequinone 1 2.2 0.0 2.1
Phenanthrene 1 2.2 1.0 1.2
Tetralin 1 2.2 1.5 0.7
Aromatic homopolycyclic compound 1 2.2 2.3 0.2
Naphthalene 1 2.2 1.9 0.3
N-acetyl-2-arylethylamine 1 2.2 0.1 2.1
Acryloyl-group 1 2.2 0.7 1.5
Cinnamic acid or derivatives 1 2.2 0.7 1.5
Dimethoxybenzene 1 2.2 1.7 0.5
Alpha,beta-unsaturated ketone 1 2.2 0.7 1.5
Retrochalcone 1 2.2 0.1 2.1
O-dimethoxybenzene 1 2.2 0.9 1.2
Enone 1 2.2 0.7 1.5

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
CCMSLIB00000579276.ms 190.0860 190.0860 unknown 0.406 1.000
CCMSLIB00000079825.ms 188.0706 188.0706 MLS001048891-01!methyl quinoline-2-carboxylate M+H 0.351 1.000
CCMSLIB00000224015.ms 189.0659 189.0659 methyl quinoxaline-2-carboxylate M+H 0.270 1.000
CCMSLIB00000080361.ms 227.0815 227.0815 MLS000574951-01! M+H 0.219 1.000
CCMSLIB00000078811.ms 393.1333 393.1333 "NCGC00160327-01!5,9-Dimethyl-3-(3-methoxyphenyl)-psolen-6-yl propionic acid" M+H 0.217 1.000
CCMSLIB00000078513.ms 387.2530 387.2530 Medroxyprogesterone acetate [M+H] 0.210 1.000
CCMSLIB00000077075.ms 387.2530 387.2530 Medroxyprogesterone 17-acetate [M+H] 0.184 1.000
CCMSLIB00000531512.ms 717.2729 717.2729 (2R,3R,4S,5R,7S,8R,9S,13R,15R)-3,5,7,8,9,14,15-Heptaacetoxy-14-oxojatropha-6(17),11E-diene / jatrophane ester isolated from Euphorbia amygdaloides ssp semiperfoliata M+Na 0.168 1.000
CCMSLIB00000006094.ms 502.2061 502.2061 AdefovirDipivoxil M+H 0.166 1.000
CCMSLIB00000076748.ms 593.2758 593.2758 Pheophorbide A M+H 0.161 1.000
CCMSLIB00000579593.ms 196.0604 196.0604 N-Acetyl Mesalazine M+H 0.154 1.000
CCMSLIB00000579776.ms 280.1543 280.1543 0107_Metalaxyl M+H 0.148 1.000
CCMSLIB00000531516.ms 483.2353 483.2353 4beta-deoxyphorbol 12-acetate-13-isobutyrate (4-dPE B) / isolated from Euphorbia amygdaloides ssp semiperfoliata M+Na 0.141 1.000
CCMSLIB00000418018.ms 631.2361 631.2361 3,5,7,8,15-pentaacetoxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene M+Na 0.135 1.000
CCMSLIB00000078403.ms 295.1288 295.1288 Aspartame [M+H] 0.131 1.000
CCMSLIB00000424718.ms 659.2674 659.2674 3,5,7,15-tetraacetoxy-2-hydroxy-8-isobutyroyloxy-9,14-dioxojatropha-6(17),11E-diene (2) M+Na 0.130 1.000
CCMSLIB00000079447.ms 609.2306 609.2306 MLS001097641-01! M+Na 0.127 1.000
CCMSLIB00000424720.ms 693.2518 693.2518 3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene M+Na 0.125 1.000
CCMSLIB00000579840.ms 387.2530 387.2530 Medroxyprogesteroneacetate M+H 0.122 1.000
CCMSLIB00000080100.ms 193.0495 193.0495 MLS002154074-01! M+H 0.106 1.000
CCMSLIB00000078095.ms 385.2373 385.2373 Megestrol Acetate [M+H] 0.105 1.000
CCMSLIB00000579832.ms 385.2373 385.2373 Megestrol-17-acetate M+H 0.102 1.000
CCMSLIB00000531511.ms 675.2623 675.2623 (2R,3R,4S,5R,7S,8R,9S,13R,15R)-3,5,7,9,14,15-Hexaacetoxy-8-hydroxy-14-oxojatropha-6(17),11E-diene / jatrophane ester isolated from Euphorbia amygdaloides ssp semiperfoliata M+Na 0.098 1.000
CCMSLIB00000078254.ms 524.1881 524.1881 "Adefovir Dipivoxil (Preveon, Hepsera)" [M+Na] 0.095 1.000
CCMSLIB00000478551.ms 573.1391 573.1391 Xanthoquinodin B2_130143 M+H 0.094 1.000
CCMSLIB00000478503.ms 639.1708 639.1708 _130085 M+H 0.093 1.000
CCMSLIB00000079520.ms 457.1857 457.1857 "MLS001049101-01!3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid" M+H 0.093 1.000
CCMSLIB00000070276.ms 511.3030 511.3030 Heteronemin M+Na 0.093 1.000
CCMSLIB00000005912.ms 385.2373 385.2373 MegestrolAcetate M+H 0.089 1.000
CCMSLIB00000579853.ms 404.1241 404.1241 0155_Azoxystrobin M+H 0.087 1.000
CCMSLIB00000005352.ms 403.2115 403.2115 CortisoneAcetate M+H 0.086 1.000
CCMSLIB00000078270.ms 869.4307 869.4307 Rifabutin (Mycobutin) [M+Na] 0.085 1.000
CCMSLIB00000080282.ms 457.1857 457.1857 "MLS002473170-01!3-hydroxy-9-methoxy-6-oxo-8-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid" M+H 0.084 1.000
CCMSLIB00000078698.ms 276.1230 276.1230 NCGC00015366-03!DUBINIDINE M+H 0.082 0.998
CCMSLIB00000078791.ms 457.1857 457.1857 NCGC00160140-01!LOBARIC ACID M+H 0.081 1.000
CCMSLIB00000478513.ms 357.0969 357.0969 Butyrolactone II_130093 M+H 0.077 1.000
CCMSLIB00000077131.ms 869.4307 869.4307 Rifabutin [M+Na] 0.076 1.000
CCMSLIB00000084765.ms 825.4069 825.4069 MLS001401434-01!VINCRISTINE SULFATE M+H 0.076 1.000
CCMSLIB00000084998.ms 210.1125 210.1125 MLS002153439-01!alpha-Methyl-DL-tyrosine methyl ester hydrochloride7361-31-1 M+H 0.070 1.000
CCMSLIB00000078063.ms 825.4069 825.4069 Vincristine [M+H] 0.060 1.000
CCMSLIB00000005529.ms 825.4069 825.4069 Vincristine M+H 0.058 1.000
CCMSLIB00000081751.ms 335.0914 335.0914 Altertoxin I M+H-H2O 0.058 1.000
CCMSLIB00000081781.ms 134.0448 134.0448 aspartate M+H 0.055 1.000
CCMSLIB00000079222.ms 825.4069 825.4069 VINCRISTINE SULFATE [M+H] 0.053 1.000
CCMSLIB00000478505.ms 639.1708 639.1708 _130087 M+H 0.051 1.000
CCMSLIB00000078797.ms 414.1911 414.1911 "NCGC00160332-01!N-(2-(2,3,4',5'-tetramethoxychalcon-2-yl)-ethyl)-acetamide" M+H 0.051 0.998

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: