Mass2Motif: motif_4

Return to experiment gnps_binned_005

Mass2Motif Annotation

The following are the full annotation and the short annotation (used for network visualisation) assigned to this Mass2Motif.

Annotation: Fragment and loss of [proline-H2O] - indicative for conjugated proline or arginine/ornithine – EF fits

Short Annotation: Fragment and loss of [proline-H2O] - indicative for conjugated proline or arginine/ornithine – EF fits

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_116.0725 0.824
  • O=C(O)C1CCCN1 (8)
  • CN(C)CC(O)CO (3)
  • CCNC(=O)OCC (1)
  • CCCC(N)C(=O)O (1)
  • CC(=O)NCCCO (1)
Show More
loss_115.0625 0.176
  • O=C(O)C1CCCN1 (5)
  • CNC(C)C.O=CO (2)
  • CCCC(N)C(=O)O (2)
  • CC1(C)CONC1=O (1)
  • CCC.CNC(=O)O (1)
Show More
  • CCNCC.O=CO (1)
  • CCC(C)N.O=CO (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Organic oxide 18 72 62.0 10.0
Organic nitrogen compound 18 72 60.8 11.2
Hydrocarbon derivative 18 72 78.1 6.1
Organonitrogen compound 18 72 60.8 11.2
Organic oxygen compound 16 64 69.8 5.8
Organooxygen compound 16 64 68.4 4.4
Carbonyl group 15 60 41.3 18.7
Monocarboxylic acid or derivatives 15 60 19.7 40.3
Azacycle 14 56 46.4 9.6
Organopnictogen compound 13 52 46.6 5.4
Carboxylic acid 12 48 13.3 34.7
Organoheterocyclic compound 11 44 38.0 6.0
Benzenoid 10 40 45.0 5.0
Aromatic heteropolycyclic compound 10 40 40.3 0.3
Carboxylic acid derivative 9 36 35.2 0.8
Pyrrolidine carboxylic acid or derivatives 9 36 2.1 33.9
Proline or derivatives 9 36 1.7 34.3
Pyrrolidine 9 36 5.8 30.2
Pyrrolidine carboxylic acid 9 36 1.4 34.6
Carboxamide group 9 36 24.1 11.9
Heteroaromatic compound 9 36 36.8 0.8
N-acyl-alpha-amino acid 8 32 4.4 27.6
N-acylpyrrolidine 8 32 1.8 30.2
Tertiary carboxylic acid amide 8 32 12.0 20.0
Amine 7 28 25.0 3.0
Organohalogen compound 6 24 14.1 9.9
Aryl halide 6 24 10.8 13.2
Ether 6 24 30.9 6.9
Amino acid or derivatives 6 24 10.7 13.3
Alpha-amino acid or derivatives 6 24 9.6 14.4
N-acyl-alpha amino acid or derivatives 6 24 6.4 17.6
Oxacycle 5 20 27.5 7.5
Aliphatic heteromonocyclic compound 5 20 2.2 17.8
Tertiary amine 5 20 14.6 5.4
Secondary carboxylic acid amide 5 20 15.3 4.7
Alkyl aryl ether 4 16 24.7 8.7
Amino acid 4 16 2.9 13.1
Secondary aliphatic amine 4 16 4.4 11.6
Secondary amine 4 16 5.3 10.7
Vinylogous amide 4 16 4.9 11.1
Pyrrole 4 16 7.6 8.4
Indole 4 16 6.9 9.1
Alpha-amino acid amide 4 16 4.1 11.9
Aryl chloride 3 12 7.2 4.8
Organochloride 3 12 8.7 3.3
Acetal 3 12 4.4 7.6
Carbonic acid derivative 3 12 2.6 9.4
N-arylpiperazine 3 12 1.6 10.4
Organofluoride 3 12 5.2 6.8
Pyridine carboxylic acid or derivatives 3 12 1.7 10.3
Piperazine 3 12 2.9 9.1
Aryl fluoride 3 12 3.2 8.8
Pyridine carboxylic acid 3 12 1.1 10.9
Pyridine 3 12 8.5 3.5
1,4-diazinane 3 12 2.9 9.1
Fluoroquinolone 3 12 0.6 11.4
Dialkylarylamine 3 12 3.4 8.6
Carboxylic acid ester 3 12 13.9 1.9
Tertiary aliphatic amine 3 12 13.7 1.7
Lactone 3 12 12.7 0.7
Indole or derivatives 3 12 5.0 7.0
Monocyclic benzene moiety 3 12 26.6 14.6
Aromatic heteromonocyclic compound 2 8 14.3 6.3
Carbamic acid ester 2 8 1.7 6.3
Phenoxy compound 2 8 11.4 3.4
Phenol ether 2 8 13.0 5.0
Organosulfur compound 2 8 7.6 0.4
Alkylthiol 2 8 0.0 8.0
Glycosyl compound 2 8 2.4 5.6
Secondary alcohol 2 8 14.3 6.3
Tertiary alcohol 2 8 5.5 2.5
Macrolide 2 8 1.6 6.4
Polyol 2 8 4.9 3.1
Oxime ether 2 8 0.1 7.9
O-glycosyl compound 2 8 1.7 6.3
Aminoglycoside core 2 8 0.5 7.5
Alcohol 2 8 18.9 10.9
Monosaccharide 2 8 2.8 5.2
Oxane 2 8 3.4 4.6
Dialkyl ether 2 8 7.7 0.3
1,2-aminoalcohol 2 8 3.3 4.7
2-heteroaryl carboxamide 2 8 1.2 6.8
Alpha-dipeptide 2 8 1.9 6.1
Substituted pyrrole 2 8 3.9 4.1
Pyrrole-2-carboxamide 2 8 0.2 7.8
N-alkylindole 2 8 0.7 7.3
Pyrrole-2-carboxylic acid or derivatives 2 8 0.2 7.8
Indolecarboxamide derivative 2 8 0.2 7.8
Indolecarboxylic acid derivative 2 8 0.5 7.5
N-methylpyrrole 2 8 0.5 7.5
Aminoquinoline 2 8 0.8 7.2
Methoxyaniline 2 8 0.8 7.2
Quinoline-3-carboxylic acid 2 8 0.6 7.4
Tertiary aliphatic/aromatic amine 2 8 2.2 5.8
Dihydroquinoline 2 8 1.2 6.8
Haloquinoline 2 8 0.7 7.3
Anisole 2 8 13.4 5.4
Dihydroquinolone 2 8 1.1 6.9
3-alkylindole 2 8 4.9 3.1
Beta-carboline 2 8 2.4 5.6
Urea 2 8 2.8 5.2
Lactam 2 8 10.3 2.3
Alpha-oligopeptide 2 8 0.8 7.2
Oxazolidinone 1 4 0.4 3.6
Isoxazolidine 1 4 0.0 4.0
Chlorobenzene 1 4 4.2 0.2
Benzodioxole 1 4 1.2 2.8
Ketal 1 4 0.9 3.1
Diphenylether 1 4 0.3 3.7
Diaryl ether 1 4 0.8 3.2
Aromatic homomonocyclic compound 1 4 9.6 5.6
Alpha-amino acid 1 4 0.6 3.4
Imidolactam 1 4 3.8 0.2
Aminopyridine 1 4 0.7 3.3
Naphthyridine carboxylic acid 1 4 0.1 3.9
Pyridinylpiperazine 1 4 0.1 3.9
Leucine or derivatives 1 4 0.7 3.3
N-benzylpiperidine 1 4 0.3 3.7
Aralkylamine 1 4 10.5 6.5
Phenylmethylamine 1 4 0.8 3.2
Benzylamine 1 4 1.0 3.0
Isoleucine or derivatives 1 4 0.3 3.7
3-phenylhydantoin 1 4 0.1 3.9
Benzoyl 1 4 7.2 3.2
Dicarboximide 1 4 1.6 2.4
Benzoic acid or derivatives 1 4 3.3 0.7
Hydantoin 1 4 0.8 3.2
Phenylimidazolidine 1 4 0.1 3.9
Imidazolidine 1 4 1.1 2.9
Benzamide 1 4 1.8 2.2
Acylaminobenzoic acid or derivatives 1 4 0.3 3.7
Imidazolidinone 1 4 1.1 2.9
Toluene 1 4 2.3 1.7
Ureide 1 4 1.0 3.0
N-acyl urea 1 4 1.0 3.0
Isoindole 1 4 0.5 3.5
Isoindole or derivatives 1 4 0.7 3.3
Isoindoline 1 4 0.4 3.6
Isoindolone 1 4 0.5 3.5
Pyridoindole 1 4 2.0 2.0
Valine or derivatives 1 4 1.3 2.7
Pyridoisoindole 1 4 0.1 3.9
Benzopyran 1 4 10.7 6.7
Psoralen 1 4 0.8 3.2
Pyranone 1 4 10.1 6.1
Furan 1 4 2.2 1.8
Pyran 1 4 10.7 6.7
1-benzopyran 1 4 10.7 6.7
Benzofuran 1 4 1.8 2.2
Fatty amide 1 4 3.0 1.0
Quinazoline 1 4 1.1 2.9
Pyrimidone 1 4 2.1 1.9
Pyrimidine 1 4 4.5 0.5
Fatty acyl 1 4 5.9 1.9
Amphetamine or derivatives 1 4 2.8 1.2

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
CCMSLIB00000579806.ms 240.0786 240.0786 0481_Clomazone M+H 0.432 0.176
CCMSLIB00000579653.ms 224.0917 224.0917 Bendiocarb M+H 0.271 0.176
CCMSLIB00000223877.ms 582.3637 582.3637 Rosamicin M+H 0.221 0.824
CCMSLIB00000579830.ms 302.1387 302.1387 Fenoxycarb M+H 0.216 0.824
CCMSLIB00000081782.ms 175.1190 175.1190 arginine M+H 0.205 1.000
CCMSLIB00000078408.ms 218.0845 218.0845 Captopril (Capoten) [M+H] 0.183 0.824
CCMSLIB00000579602.ms 218.0845 218.0845 Captopril M+H 0.172 0.824
CCMSLIB00000081786.ms 116.0706 116.0706 proline M+H 0.147 0.824
CCMSLIB00000080518.ms 414.2023 414.2023 "MLS001141335-01!(2R)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid" M+H 0.128 1.000
CCMSLIB00000479581.ms 175.1190 175.1190 Arginine M+H 0.104 0.176
CCMSLIB00000085947.ms 321.1357 321.1357 MLS000069645-01!ENOXACIN M+H 0.091 0.175
CCMSLIB00000085629.ms 837.5318 837.5318 MLS002154033-01!Roxithromycin80214-83-1 M+H 0.088 0.824
CCMSLIB00000079876.ms 420.1685 420.1685 MLS001140284-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid M+H 0.081 0.824
CCMSLIB00000084796.ms 837.5318 837.5318 MLS001304008-01! M+H 0.079 0.824
CCMSLIB00000078561.ms 394.1328 394.1328 Besifloxacin HCl (Besivance) [M+H] 0.078 0.176
CCMSLIB00000077150.ms 376.1667 376.1667 Gatifloxacin [M+H] 0.072 0.176
CCMSLIB00000085092.ms 349.2122 349.2122 MLS001401443-01!roxatidine acetate??hydrochloride M+H 0.070 0.824
CCMSLIB00000079613.ms 420.1685 420.1685 MLS001141232-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid M+H 0.069 0.824
CCMSLIB00000080084.ms 372.1554 372.1554 "MLS001141337-01!(2R)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid" M+H 0.061 0.176
CCMSLIB00000078104.ms 376.1667 376.1667 Gatifloxacin [M+H] 0.061 0.176
CCMSLIB00000079826.ms 372.1554 372.1554 "MLS001141307-01!(2S)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid" M+H 0.060 0.176
CCMSLIB00000079535.ms 549.2132 549.2132 MLS001140677-01! M+H 0.058 0.176
CCMSLIB00000080586.ms 515.2289 515.2289 MLS001140241-01! M+H 0.054 0.824
CCMSLIB00000079698.ms 424.1755 424.1755 "MLS001141071-01!(2S)-1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]pyrrolidine-2-carboxylic acid" M+H 0.053 0.176
CCMSLIB00000080142.ms 479.1925 479.1925 "MLS001140709-01!(2S)-1-[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid" M+H 0.051 0.824

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: