Mass2Motif: motif_34

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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: [1,3-dihydro-2-benzofuran-1-yl]pyrrolidine substructure

Short Annotation: [1,3-dihydro-2-benzofuran-1-yl]pyrrolidine substructure

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_133.0275 0.321
  • O=C1OCc2ccccc21 (12)
  • ccc1ccc(O)cc1o (2)
  • cc1cc(ccc1o)OC (1)
  • Oc1ccc2occc2c1 (1)
  • C=Cc1ccc(O)cc1O (1)
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  • COc1ccc(C=O)cc1 (1)
  • Cc1cc(C=O)ccc1O (1)
  • O=Cc1ccccc1C=O (1)
fragment_256.0975 0.096
  • O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O (3)
  • c1ccc2c(-c3nccc4ccccc34)nccc2c1 (1)
  • CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 (1)
  • CCCc1c(O)c(cn(C)c1=O)C1CCC(=O)CC1 (1)
  • CC1C(=O)C(=CC(=O)C=1O)NCCc1ccccc1 (1)
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fragment_260.1625 0.070
  • CC(C)NCC(O)COc1cccc2ccccc12 (1)
loss_155.0675 0.036
  • Cn1c(N)cc(=O)n(C)c1=O (2)
  • CC(O)CO.Cn1cncn1 (1)
fragment_251.1425 0.035
  • CCN(CCO)CCCc1ccc(cc1)[N+](=O)[O-] (1)
fragment_204.1375 0.032
  • NCCC1CCc2ccc3OCCc3c21 (1)
  • CC=CC(=O)N(CC)c1ccccc1C (1)
fragment_134.0325 0.022
  • O=C1OCc2ccccc21 (11)
  • C=Cc1ccc(O)cc1O (1)
  • cc1ccc(O)c(c1)OC (1)
loss_101.0825 0.019
  • CCNC(=O)CC (2)
loss_56.0225 0.018
  • CCC=O (1)
loss_192.1875 0.018
  • C=C1CCCC2C(C)C(C)CCC12C (1)
fragment_406.2125 0.018
  • Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O (1)
fragment_490.3125 0.018
fragment_191.0475 0.018
loss_73.0525 0.017
  • CCC(N)=O (2)
fragment_187.1125 0.016
  • CCC1CCc2ccc3OCCc3c21 (2)
fragment_159.0825 0.014
  • c1cc2OCCc2c2CCCc12 (2)
loss_56.0275 0.014
  • CCC=O (1)
loss_129.0425 0.012
  • Nc1ccc(F)c(F)c1 (1)
fragment_472.3025 0.010
  • CCC(C)CC(C)C=C(C)C1OC(CCC1C)c1c(O)c(cn(C)c1=O)C1CCC(=O)CC1O (1)
fragment_258.1125 0.009
  • CC1C(=O)C(=CC(=O)C=1O)NCCc1ccccc1 (1)
fragment_257.1025 0.009
  • c1ccc2c(-c3nccc4ccccc34)nccc2c1 (1)
fragment_407.2125 0.009
loss_190.1725 0.009
  • C=C1CCCC2C(C)C(C)CCC12C (1)
fragment_261.1675 0.008
loss_29.9975 0.007
fragment_210.0925 0.006
  • CCc1ccc2Oc3ncccc3Cc2c1 (1)
fragment_230.0825 0.005
  • Cc1c(O)c(cn(C)c1=O)C1CCC(=O)CC1 (1)
fragment_274.1075 0.005
  • CCCc1c(O)c(cn(C)c1=O)C1CCC(=O)CC1O (1)
loss_154.0625 0.005
fragment_136.0375 0.005
  • Cc1ccc(cc1)[N+](=O)[O-] (1)
  • Nc1cccc(c1)C(=O)O (1)
fragment_252.1425 0.005
  • CCN(CCO)CCCc1ccc(cc1)[N+](=O)[O-] (2)
fragment_454.2925 0.005
  • CCC(C)CC(C)C=C(C)C1OC(CCC1C)c1c(O)c(cn(C)c1=O)C1CCC(=O)CC1 (1)
loss_36.0225 0.004
  • O.O (1)
fragment_102.0925 0.004
  • CCN(C)CCO (1)
fragment_257.0975 0.004
loss_127.0975 0.004
  • CCCCNC(=O)CC (2)
fragment_292.1175 0.003
  • CCCc1c(O)c(cn(C)c1=O)C1(O)CCC(=O)CC1O (1)
loss_198.1975 0.003
  • CCC(C)CC(C)C=C(C)C(O)CC (1)
fragment_105.0325 0.003
  • O=Cc1ccccc1 (13)
  • COc1ccccc1 (3)
  • Cc1ccccc1O (1)
fragment_228.1025 0.003
  • C=C(C)C1OC(CCC1C)c1cccnc1=O (1)
fragment_202.0875 0.003
  • Cn1cc(ccc1=O)C1CCC(=O)CC1 (1)
loss_14.0025 0.003
fragment_205.1425 0.003
  • CCcc1cCCC1CCNC(=O)CC (1)
loss_55.0225 0.003
  • cccO (1)
fragment_172.0875 0.003
  • CCC1CCc2ccc(O)c(C)c21 (2)
loss_102.0925 0.003
  • CC.CCC(N)=O (2)
loss_88.0775 0.003
  • C.CCC(N)=O (2)
fragment_246.1125 0.003
  • C=C(C)C1OC(CCC1C)c1c(O)ccnc1=O (1)
fragment_170.0575 0.003
loss_17.0075 0.002
  • O (1)
fragment_473.3025 0.002
loss_62.9925 0.002
fragment_448.2925 0.002
fragment_106.0425 0.002
fragment_182.0925 0.002
  • CCNc1cc(=O)n(C)c(=O)n1C (1)
fragment_144.0575 0.002
  • Cc1c(O)ccc2CCCc21 (1)
fragment_220.0975 0.002
  • CC1CCC(OC1)c1c(O)ccn(C)c1=O (1)
loss_191.1875 0.002
fragment_259.1125 0.002
loss_189.1725 0.002
fragment_252.0675 0.002
loss_116.1075 0.002
  • C.CCNC(=O)CC (1)
loss_44.9975 0.002
  • O=CO (1)
fragment_211.0975 0.002
  • CCc1ccc2Oc3ncccc3Cc2c1 (1)
fragment_216.0675 0.002
  • Cn1cc(ccc1=O)C1(O)CCC(=O)CC1 (1)
loss_74.9925 0.002
loss_199.0975 0.002
  • CCNc1cc(=O)n(C)c(=O)n1C.[OH-] (1)
fragment_134.0375 0.002
fragment_132.0425 0.002
fragment_248.0925 0.001
  • Cc1c(O)c(cn(C)c1=O)C1(O)CCC(=O)CC1 (1)
loss_128.0375 0.001
fragment_244.0625 0.001
loss_35.0175 0.001
  • O.O (1)
loss_195.8775 0.001
fragment_237.1425 0.001
fragment_237.1375 0.001
fragment_455.2875 0.001
fragment_408.2125 0.001
fragment_241.0725 0.001
  • O=C(O)Cc1ccc2Oc3ncccc3Cc2c1 (1)
loss_54.0325 0.001
  • O.O.O (1)
fragment_256.0525 0.001
fragment_436.2825 0.001
  • CCC(C)CC(C)C=C(C)C1OC(CCC1C)c1cc(cn(C)c1=O)C1CCC(=O)CC1 (1)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 30 85.7 78.1 7.6
Organic oxide 27 77.1 62.0 15.1
Benzenoid 25 71.4 45.0 26.4
Organic oxygen compound 25 71.4 69.8 1.7
Organooxygen compound 25 71.4 68.4 3.1
Organic nitrogen compound 24 68.6 60.8 7.7
Aromatic heteropolycyclic compound 24 68.6 40.3 28.3
Organonitrogen compound 24 68.6 60.8 7.8
Organoheterocyclic compound 22 62.9 38.0 24.8
Oxacycle 20 57.1 27.5 29.6
Azacycle 19 54.3 46.4 7.9
Carbonyl group 17 48.6 41.3 7.3
Monocyclic benzene moiety 17 48.6 26.6 21.9
Carboxamide group 15 42.9 24.1 18.7
Lactone 15 42.9 12.7 30.2
Secondary carboxylic acid amide 14 40 15.3 24.7
Ether 14 40 30.9 9.1
Organopnictogen compound 12 34.3 46.6 12.3
Carboxylic acid ester 12 34.3 13.9 20.4
Tertiary carboxylic acid amide 12 34.3 12.0 22.3
Pyrrolidine carboxylic acid or derivatives 11 31.4 2.1 29.3
Phthalide 11 31.4 0.7 30.8
Isocoumaran 11 31.4 0.7 30.8
Proline or derivatives 11 31.4 1.7 29.7
Lactam 11 31.4 10.3 21.1
Pyrrolidine 11 31.4 5.8 25.6
Pyrrolidone 11 31.4 1.1 30.4
N-alkylpyrrolidine 11 31.4 2.2 29.2
Pyrrolidine-2-carboxamide 11 31.4 0.7 30.7
Alpha-amino acid amide 11 31.4 4.1 27.4
Isobenzofuranone 11 31.4 0.5 30.9
Benzofuranone 11 31.4 0.5 30.9
2-pyrrolidone 11 31.4 1.0 30.4
Heteroaromatic compound 11 31.4 36.8 5.4
N-arylamide 10 28.6 1.7 26.9
Anilide 10 28.6 1.6 26.9
Alkyl aryl ether 10 28.6 24.7 3.8
Carboxylic acid derivative 9 25.7 35.2 9.5
Organohalogen compound 7 20 14.1 5.9
Aryl halide 7 20 10.8 9.2
Phenol ether 7 20 13.0 7.0
Monocarboxylic acid or derivatives 6 17.1 19.7 2.5
Halobenzene 6 17.1 6.1 11.0
Phenoxy compound 6 17.1 11.4 5.8
Anisole 6 17.1 13.4 3.7
Benzoyl 6 17.1 7.2 9.9
1-hydroxy-2-unsubstituted benzenoid 5 14.3 8.9 5.4
Acetal 4 11.4 4.4 7.0
Aryl chloride 4 11.4 7.2 4.2
Organochloride 4 11.4 8.7 2.7
Methoxybenzene 4 11.4 7.9 3.6
Carboxylic acid 4 11.4 13.3 1.8
Substituted pyrrole 4 11.4 3.9 7.6
Pyrrole 4 11.4 7.6 3.8
Aryl-phenylketone 4 11.4 0.7 10.7
Secondary alcohol 4 11.4 14.3 2.9
Alcohol 4 11.4 18.9 7.5
Benzopyran 4 11.4 10.7 0.7
Pyranone 4 11.4 10.1 1.3
Pyran 4 11.4 10.7 0.7
1-benzopyran 4 11.4 10.7 0.7
Organofluoride 3 8.6 5.2 3.4
Aryl fluoride 3 8.6 3.2 5.3
Fluorobenzene 3 8.6 2.1 6.5
Chlorobenzene 3 8.6 4.2 4.4
Toluene 3 8.6 2.3 6.2
Vinylogous acid 3 8.6 5.4 3.2
Ketone 3 8.6 11.9 3.3
Pyrrolizine 3 8.6 0.1 8.4
Aromatic homomonocyclic compound 3 8.6 9.6 1.0
Amine 2 5.7 25.0 19.3
Secondary aliphatic amine 2 5.7 4.4 1.3
Aromatic homopolycyclic compound 2 5.7 2.3 3.4
Secondary amine 2 5.7 5.3 0.4
Dialkyl ether 2 5.7 7.7 2.0
Diaryl ether 2 5.7 0.8 4.9
Indane 2 5.7 0.1 5.6
Coumaran 2 5.7 1.0 4.7
Acryloyl-group 2 5.7 0.7 5.1
Cinnamic acid or derivatives 2 5.7 0.7 5.0
Styrene 2 5.7 1.8 3.9
Alpha,beta-unsaturated ketone 2 5.7 0.7 5.1
Phenol 2 5.7 6.8 1.1
Enone 2 5.7 0.7 5.1
Glycosyl compound 2 5.7 2.4 3.4
Hexose monosaccharide 2 5.7 0.7 5.0
Hydroxycoumarin 2 5.7 0.1 5.6
O-glycosyl compound 2 5.7 1.7 4.0
Coumarin o-glycoside 2 5.7 0.1 5.7
Monosaccharide 2 5.7 2.8 2.9
Oxane 2 5.7 3.4 2.3
Phenolic glycoside 2 5.7 0.6 5.1
7-hydroxycoumarin 2 5.7 0.2 5.5
Benzodioxole 1 2.9 1.2 1.6
P-benzoquinone 1 2.9 0.2 2.7
Aralkylamine 1 2.9 10.5 7.6
Vinylogous amide 1 2.9 4.9 2.0
Phenethylamine 1 2.9 0.5 2.4
Quinone 1 2.9 0.5 2.4
Enol 1 2.9 0.9 1.9
Prenylbenzoquinone 1 2.9 0.1 2.8
Cyclic ketone 1 2.9 5.2 2.3
Enamine 1 2.9 0.6 2.3
Phenylpropane 1 2.9 1.6 1.2
Cumene 1 2.9 0.2 2.6
Bromobenzene 1 2.9 0.3 2.6
Organobromide 1 2.9 0.7 2.1
Aryl bromide 1 2.9 0.7 2.2
Oxolane 1 2.9 2.2 0.7
Methoxyaniline 1 2.9 0.8 2.1
Pyranopyridine 1 2.9 0.3 2.6
Pyridine 1 2.9 8.5 5.6
Chromeno[2,3-b]pyridine 1 2.9 0.0 2.8
Naphthalene 1 2.9 1.9 0.9
1,2-aminoalcohol 1 2.9 3.3 0.4
Diphenylether 1 2.9 0.3 2.5
Azole 1 2.9 8.1 5.2
Aromatic heteromonocyclic compound 1 2.9 14.3 11.4
Meta-dioxolane 1 2.9 0.6 2.3
Ketal 1 2.9 0.9 2.0
1,2,4-triazole 1 2.9 0.7 2.2
Methoxyphenol 1 2.9 1.4 1.5
1-hydroxy-4-unsubstituted benzenoid 1 2.9 5.3 2.4
Cinnamylphenol 1 2.9 0.3 2.6
Aromatic monoterpenoid 1 2.9 0.3 2.5
Monocyclic monoterpenoid 1 2.9 0.3 2.5
Monoterpenoid 1 2.9 0.3 2.5
Aryl ketone 1 2.9 4.6 1.7
Hydroxycinnamic acid or derivatives 1 2.9 0.3 2.5
2'-hydroxychalcone 1 2.9 0.2 2.7
3-prenylated chalcone 1 2.9 0.1 2.8
Benzoic acid or derivatives 1 2.9 3.3 0.4
Pyrrole-2-carboxylic acid or derivatives 1 2.9 0.2 2.6
4-hydroxycoumarin 1 2.9 0.1 2.8
Benzamide 1 2.9 1.8 1.1
Coumarin-7-o-glycoside 1 2.9 0.0 2.8
Isoquinoline 1 2.9 0.4 2.5
Bipyridine 1 2.9 0.1 2.7
Tertiary alcohol 1 2.9 5.5 2.7
Coumarin 1 2.9 5.6 2.7
1,2-diol 1 2.9 0.8 2.0
Polyol 1 2.9 4.9 2.0
Primary alcohol 1 2.9 5.5 2.6
Coumarin-6-o-glycoside 1 2.9 0.0 2.8
3-aroylfuran 1 2.9 0.1 2.8
Furan 1 2.9 2.2 0.7
Benzofuran 1 2.9 1.8 1.0
Dithiophosphate s-ester 1 2.9 0.1 2.8
Isoindole 1 2.9 0.5 2.3
Organic dithiophosphate 1 2.9 0.1 2.8
Organosulfur compound 1 2.9 7.6 4.7
Carboxylic acid imide 1 2.9 0.6 2.3
Phthalimide 1 2.9 0.2 2.7
Dithiophosphate o-ester 1 2.9 0.1 2.8
Sulfenyl compound 1 2.9 2.7 0.2
Organothiophosphorus compound 1 2.9 0.1 2.8
Carboxylic acid imide, n-substituted 1 2.9 0.5 2.3
Dimethoxybenzene 1 2.9 1.7 1.2
M-dimethoxybenzene 1 2.9 0.6 2.3

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
CCMSLIB00000080123.ms 381.1081 381.1081 "MLS001140206-01!(2S)-N-(1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide" M+H 1.000 0.361
CCMSLIB00000080166.ms 355.1089 355.1089 MLS001139259-01!(2S)-N-(3-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 1.000 0.325
CCMSLIB00000080079.ms 385.0950 385.0950 MLS001157765-01!(2S)-N-(5-chloro-2-methylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 1.000 0.347
CCMSLIB00000079708.ms 385.0950 385.0950 MLS001146243-01!(2S)-N-(3-chloro-4-methylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 1.000 0.347
CCMSLIB00000080439.ms 365.1496 365.1496 MLS001139249-01!(2S)-N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 1.000 0.347
CCMSLIB00000424970.ms 448.2846 448.2846 Smenospongidine M+H 0.961 0.141
CCMSLIB00000080260.ms 379.1652 379.1652 MLS001141062-01!(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-propan-2-ylphenyl)pyrrolidine-2-carboxamide M+H 0.957 0.359
CCMSLIB00000078992.ms 406.2085 406.2085 Nifekalant hydrochloride [M+H] 0.947 0.103
CCMSLIB00000079712.ms 381.1445 381.1445 MLS001142441-01!(2S)-N-(4-ethoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 0.946 0.359
CCMSLIB00000080193.ms 433.0194 433.0194 MLS001157767-01!(2S)-N-(4-bromo-2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 0.921 0.346
CCMSLIB00000079381.ms 345.1445 345.1445 MLS001139277-01!(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide M+H 0.914 0.347
CCMSLIB00000080194.ms 373.0994 373.0994 "MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide" M+H 0.911 0.359
CCMSLIB00000079994.ms 367.1288 367.1288 MLS001139239-01!(2S)-N-(3-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide M+H 0.884 0.359
CCMSLIB00000078359.ms 256.0968 256.0968 Pranoprofen [M+H] 0.835 0.116
CCMSLIB00000085478.ms 482.1380 482.1380 MLS002154099-01!Talampicillin hydrochloride39878-70-1 M+H 0.813 0.347
CCMSLIB00000005639.ms 260.1645 260.1645 Ramelteon M+H 0.776 0.128
CCMSLIB00000078223.ms 256.0968 256.0968 Ketorolac (Toradol) [M+H] 0.658 0.108
CCMSLIB00000085893.ms 406.2085 406.2085 MLS001401449-01!Nifekalant hydrochloride M+H 0.597 0.056
CCMSLIB00000078074.ms 260.1645 260.1645 Ramelteon (TAK-375) [M+H] 0.585 0.110
CCMSLIB00000478099.ms 490.3163 490.3163 Oxysporidinone_130003 M+H 0.578 0.157
CCMSLIB00000079181.ms 256.0968 256.0968 Ketorolac aka "5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid" M+H 0.497 0.108
CCMSLIB00000579829.ms 204.1383 204.1383 0462_Crotamiton M+H 0.486 0.032
CCMSLIB00000579594.ms 260.1645 260.1645 0039_Propranolol M+H 0.365 0.070
CCMSLIB00000579905.ms 406.0720 406.0720 2528_Difenoconazole M+H 0.337 0.036
CCMSLIB00000579440.ms 154.0499 154.0499 2565_5-Aminosalicyls?_ure (Mesalazine) M+H 0.316 0.005
CCMSLIB00000079896.ms 407.2217 407.2217 "MLS002472956-01!(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" M+H 0.258 0.325
CCMSLIB00000005005.ms 256.0968 256.0968 Ketorolac M+H 0.166 0.099
CCMSLIB00000080438.ms 697.2159 697.2159 MLS000756558-01! M+H 0.145 0.321
CCMSLIB00000224027.ms 257.1073 257.1073 1,1'-biisoquinoline M+H 0.130 0.105
CCMSLIB00000080100.ms 193.0495 193.0495 MLS002154074-01! M+H 0.119 0.344
CCMSLIB00000079590.ms 295.1176 295.1176 "MLS000876947-01!7-(2,3-dihydroxy-3-methylbutoxy)-6-methoxychromen-2-one" M+H 0.101 0.325
CCMSLIB00000086010.ms 341.0867 341.0867 MLS002695944-01!531-75-9 M+H 0.083 0.321
CCMSLIB00000078711.ms 269.0808 269.0808 NCGC00160339-01!(5-Hydroxy-benzofuran-3-yl)-(4-methoxy-phenyl)-methanone M+H 0.069 0.325
CCMSLIB00000085901.ms 318.0018 318.0018 MLS001074294-01!Fosmet732-11-6 M+H 0.068 0.321
CCMSLIB00000078814.ms 355.1540 355.1540 "NCGC00160265-01!1,5-Bis-(2,4-dimethoxy-phenyl)-penta-1,4-dien-3-one" M+H 0.053 0.344

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: