Mass2Motif: motif_22

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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: losses indicative for 4-oxo-1,4-dihydroquinoline-3-carboxylic acid substructure in GNPS [ClassyFire - Relevant terms - Substituents: Dihydroquinolone, Dihydroquinoline - Taxa: Quinoline carboxylic acids, Quinolines and derivatives]

Short Annotation: losses indicative for 4-oxo-1,4-dihydroquinoline-3-carboxylic acid substructure in GNPS

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 0.9999999999999993. 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_101.0475 0.239
  • CCNC.O=CO (13)
  • CCOC(=O)c[nH] (1)
  • C1CC1.N.O=CO (1)
  • CNC(C)C(=O)O (1)
  • CCCN.O=CO (1)
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  • CC(N)=O.CC=O (1)
fragment_261.1025 0.109
  • CCNc1c(F)cc2c(=O)ccn3c2c1OCC3C (6)
  • CNc1c(F)cc2c(=O)ccn(c2c1OC)C1CC1 (4)
fragment_362.1475 0.075
fragment_318.1625 0.063
  • CC1COc2c(c(F)cc3c(=O)ccn1c23)N1CCN(C)CC1 (7)
loss_43.9875 0.053
  • O=CO (21)
  • O=co (1)
  • C=O.O (1)
loss_100.0425 0.025
  • CCNC.O=CO (8)
  • CCOC(=O)c[nH] (1)
fragment_364.1125 0.019
  • CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 (1)
loss_141.0775 0.016
  • CN1CCN(ccF)CC1 (6)
  • CC1CCCCN1.O=CO (1)
  • CO.O=CNC1CCCC1 (1)
fragment_363.1575 0.015
loss_129.0425 0.015
fragment_223.0625 0.015
loss_128.0325 0.015
loss_17.0225 0.015
fragment_221.0725 0.013
  • cc1c(=O)c(cn2c1cOCC2C)C(=O)O (6)
  • c1ccc2sc(N3CCOCC3)nc2c1 (1)
loss_143.0975 0.012
fragment_222.0525 0.011
fragment_363.1525 0.011
loss_100.0375 0.011
fragment_251.0575 0.010
fragment_320.1225 0.010
  • CN1CCN(CC1)c1c(F)cc2c(=O)ccn3CCSc1c23 (1)
fragment_219.0575 0.010
  • cc1c(=O)c(cn2c1cOCC2C)C(=O)O (5)
  • COc1cccc2c(=O)c(cnc12)C(=O)O (2)
fragment_263.0675 0.009
loss_42.9875 0.009
  • C.O.O (5)
  • CO.O (4)
  • N.N.O (1)
fragment_319.1675 0.008
loss_85.0225 0.008
fragment_266.0775 0.008
fragment_250.0475 0.008
loss_115.0625 0.006
  • CCN(C)C.O=CO (5)
  • CNC(C)C.O=CO (3)
  • CCNCC.O=CO (1)
fragment_205.0775 0.006
  • CCn1ccc(=O)c2cc(F)c(N)cc21 (4)
  • CN1CCN(CC1)c1c(O)cccc1F (2)
loss_157.1125 0.006
  • cc(F)cN1CCN(C)CC1 (1)
loss_43.0225 0.005
fragment_308.0775 0.005
fragment_365.1175 0.005
loss_129.0775 0.005
  • CCN(C)CC.O=CO (5)
fragment_247.0875 0.005
  • CNc1c(F)cc2c(=O)ccn3c2c1OCC3C (3)
fragment_316.1475 0.005
  • CCn1cc(C=O)c(=O)c2cc(F)c(cc21)N1CCN(C)CC1 (3)
  • CC1COc2c(c(F)cc3c(=O)ccn1c23)N1CCN(C)CC1 (1)
loss_142.0875 0.004
  • CN1CCN(ccF)CC1 (1)
  • CC(C)NC(C)C.O=CO (1)
loss_157.0725 0.004
  • CC(C)ncc(c=O)C(=O)O (2)
fragment_238.0875 0.004
loss_102.0575 0.004
  • CC(C)N.O=CO (1)
fragment_320.1025 0.004
loss_15.0225 0.004
fragment_336.0725 0.004
loss_113.0125 0.004
fragment_267.0875 0.004
loss_84.0125 0.003
loss_156.0275 0.003
fragment_195.0675 0.003
fragment_200.0525 0.003
  • Cc1nc2c(ccc3ccccc32)s1 (1)
fragment_262.1075 0.003
  • CCNc1c(F)cc2c(=O)ccn3c2c1OCC3C (4)
loss_87.0325 0.003
  • CCN.O=CO (5)
loss_151.0475 0.003
loss_141.0425 0.003
loss_59.0375 0.003
  • CC(N)=O (1)
fragment_210.0575 0.003
fragment_344.1375 0.003
loss_89.0475 0.003
  • CCN.O=CO (1)
fragment_280.0875 0.003
loss_74.0625 0.003
fragment_277.0375 0.003
fragment_281.0925 0.003
loss_70.0025 0.003
fragment_211.0625 0.003
fragment_233.0725 0.003
  • CC1COc2c(N)c(F)cc3c(=O)ccn1c23 (1)
loss_71.0125 0.003
fragment_364.1525 0.003
loss_140.0375 0.003
fragment_249.0375 0.003
loss_117.0775 0.002
loss_169.1125 0.002
loss_163.1025 0.002
loss_121.0525 0.002
loss_183.1125 0.002
loss_61.0275 0.002
  • C.O=CO (1)
fragment_220.0625 0.002
  • cc1c(=O)c(cn2c1cOCC2C)C(=O)O (1)
loss_158.1075 0.002
fragment_301.1225 0.002
loss_184.1225 0.002
  • CC(NC=O)C(=O)NC1CCCC1 (1)
loss_170.1075 0.002
fragment_245.0725 0.002
  • O=C(O)c1cn(c2c(O)cccc2c1=O)C1CC1 (3)
fragment_199.0525 0.002
fragment_178.0275 0.001
loss_140.0775 0.001
loss_99.0825 0.001
fragment_179.0375 0.001
fragment_205.0425 0.001
  • CC1COcc2cc(=O)c(cn21)C(=O)O (1)
fragment_179.0325 0.001
fragment_194.0275 0.001
fragment_263.1075 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 31 83.8 78.1 5.7
Organic oxygen compound 30 81.1 69.8 11.3
Organooxygen compound 30 81.1 68.4 12.7
Organic nitrogen compound 29 78.4 60.8 17.5
Organonitrogen compound 29 78.4 60.8 17.6
Organic oxide 28 75.7 62.0 13.7
Azacycle 28 75.7 46.4 29.3
Benzenoid 27 73.0 45.0 28.0
Aromatic heteropolycyclic compound 27 73.0 40.3 32.7
Heteroaromatic compound 26 70.3 36.8 33.5
Organopnictogen compound 24 64.9 46.6 18.3
Monocarboxylic acid or derivatives 21 56.8 19.7 37.1
Pyridine 20 54.1 8.5 45.6
Carboxylic acid derivative 20 54.1 35.2 18.8
Carboxylic acid 19 51.4 13.3 38.1
Amine 18 48.6 25.0 23.6
Vinylogous amide 18 48.6 4.9 43.8
Pyridine carboxylic acid or derivatives 18 48.6 1.7 46.9
Pyridine carboxylic acid 18 48.6 1.1 47.6
Dialkylarylamine 18 48.6 3.4 45.2
Organohalogen compound 17 45.9 14.1 31.9
Amino acid or derivatives 17 45.9 10.7 35.3
N-arylpiperazine 17 45.9 1.6 44.4
Amino acid 17 45.9 2.9 43.0
Aminoquinoline 17 45.9 0.8 45.1
Organofluoride 17 45.9 5.2 40.8
Piperazine 17 45.9 2.9 43.1
Aryl fluoride 17 45.9 3.2 42.7
Quinoline-3-carboxylic acid 17 45.9 0.6 45.3
Tertiary aliphatic/aromatic amine 17 45.9 2.2 43.8
1,4-diazinane 17 45.9 2.9 43.1
Dihydroquinoline 17 45.9 1.2 44.8
Haloquinoline 17 45.9 0.7 45.3
Fluoroquinolone 17 45.9 0.6 45.3
Aryl halide 17 45.9 10.8 35.2
Tertiary amine 17 45.9 14.6 31.4
Dihydroquinolone 17 45.9 1.1 44.8
Ether 13 35.1 30.9 4.2
N-methylpiperazine 12 32.4 1.2 31.2
Oxacycle 12 32.4 27.5 4.9
Alkyl aryl ether 12 32.4 24.7 7.7
N-alkylpiperazine 12 32.4 3.1 29.3
Tertiary aliphatic amine 12 32.4 13.7 18.7
Carbonyl group 7 18.9 41.3 22.4
Benzoxazine 7 18.9 0.3 18.7
Organoheterocyclic compound 7 18.9 38.0 19.1
Anisole 5 13.5 13.4 0.1
Secondary aliphatic amine 5 13.5 4.4 9.1
Secondary amine 5 13.5 5.3 8.2
Methoxyaniline 4 10.8 0.8 10.0
Lactone 4 10.8 12.7 1.9
Lactam 4 10.8 10.3 0.5
Carboxylic acid ester 4 10.8 13.9 3.1
Ketone 3 8.1 11.9 3.8
Organic 1,3-dipolar compound 3 8.1 9.9 1.8
Propargyl-type 1,3-dipolar organic compound 3 8.1 9.9 1.8
Alpha-amino acid or derivatives 3 8.1 9.6 1.5
Pyrrole 3 8.1 7.6 0.5
Indole 3 8.1 6.9 1.2
Carboxamide group 3 8.1 24.1 16.0
Thioether 3 8.1 3.2 4.9
Monocyclic benzene moiety 3 8.1 26.6 18.5
Cyclic ketone 2 5.4 5.2 0.2
1,3-benzothiazole 2 5.4 0.3 5.1
Azole 2 5.4 8.1 2.7
Thiazole 2 5.4 1.7 3.7
Carboximidic acid 2 5.4 3.9 1.5
Beta-carboline 2 5.4 2.4 3.0
Secondary carboxylic acid amide 2 5.4 15.3 9.9
Carbonic acid derivative 2 5.4 2.6 2.8
Dialkylthioether 2 5.4 1.9 3.5
Thiazolidine 2 5.4 0.5 4.9
Pyranopyridine 2 5.4 0.3 5.1
Pyridinone 2 5.4 2.6 2.8
Tertiary alcohol 2 5.4 5.5 0.1
Camptothecin 2 5.4 0.1 5.3
Alcohol 2 5.4 18.9 13.5
Quinoline 2 5.4 0.9 4.5
Tertiary carboxylic acid amide 2 5.4 12.0 6.6
3-oxo-delta-1,4-steroid 1 2.7 1.5 1.2
17-oxosteroid 1 2.7 0.4 2.3
Oxosteroid 1 2.7 3.9 1.2
3-oxosteroid 1 2.7 3.3 0.6
Delta-1,4-steroid 1 2.7 1.5 1.2
Aliphatic homopolycyclic compound 1 2.7 3.7 1.0
Androgen-skeleton 1 2.7 0.7 2.0
1,3-thiazol-2-amine 1 2.7 0.4 2.3
Oxazinane 1 2.7 0.8 1.9
Morpholine 1 2.7 0.8 1.9
Dialkyl ether 1 2.7 7.7 5.0
Naphthothiazole 1 2.7 0.0 2.7
Naphthalene 1 2.7 1.9 0.8
Aliphatic acyclic compound 1 2.7 1.9 0.8
3-alkylindole 1 2.7 4.9 2.2
Alpha-dipeptide 1 2.7 1.9 0.8
Dicarboximide 1 2.7 1.6 1.1
Pyridoindole 1 2.7 2.0 0.7
Urea 1 2.7 2.8 0.1
Hydantoin 1 2.7 0.8 1.9
Imidazolidine 1 2.7 1.1 1.6
Alanine or derivatives 1 2.7 1.3 1.4
Indole or derivatives 1 2.7 5.0 2.3
Imidazolidinone 1 2.7 1.1 1.6
Ureide 1 2.7 1.0 1.7
N-acyl urea 1 2.7 1.0 1.7
Aliphatic heteromonocyclic compound 1 2.7 2.2 0.5
O-quinomethane 1 2.7 0.1 2.6
Hemithioaminal 1 2.7 0.6 2.1
Ketene acetal or derivatives 1 2.7 0.5 2.2
Vinylogous thioester 1 2.7 0.2 2.5
Quinomethane 1 2.7 0.1 2.6
Alkyl halide 1 2.7 3.3 0.6
Alkyl fluoride 1 2.7 2.1 0.6
Benzopyran 1 2.7 10.7 8.0
Coumarin 1 2.7 5.6 2.9
Pyranone 1 2.7 10.1 7.4
Pyran 1 2.7 10.7 8.0
1-benzopyran 1 2.7 10.7 8.0
Imidazole-2-thione 1 2.7 0.0 2.7
N-substituted imidazole 1 2.7 3.2 0.5
Organosulfur compound 1 2.7 7.6 4.9
Imidazole-1-carbonyl group 1 2.7 0.0 2.7
Thiourea 1 2.7 0.5 2.3
Aromatic heteromonocyclic compound 1 2.7 14.3 11.6
Pyrrolidine carboxylic acid or derivatives 1 2.7 2.1 0.6
Phthalide 1 2.7 0.7 2.0
Isocoumaran 1 2.7 0.7 2.0
Methoxybenzene 1 2.7 7.9 5.1
Proline or derivatives 1 2.7 1.7 1.0
Pyrrolidine 1 2.7 5.8 3.1
Pyrrolidone 1 2.7 1.1 1.6
Phenoxy compound 1 2.7 11.4 8.6
N-alkylpyrrolidine 1 2.7 2.2 0.5
Phenol ether 1 2.7 13.0 10.3
Pyrrolidine-2-carboxamide 1 2.7 0.7 2.0
Anilide 1 2.7 1.6 1.1
Alpha-amino acid amide 1 2.7 4.1 1.4
Isobenzofuranone 1 2.7 0.5 2.2
Benzofuranone 1 2.7 0.5 2.2
2-pyrrolidone 1 2.7 1.0 1.7
N-arylamide 1 2.7 1.7 1.0
Hydroxyindole 1 2.7 0.6 2.1
Ketimine 1 2.7 0.7 2.0
Substituted pyrrole 1 2.7 3.9 1.2
Aryl ketone 1 2.7 4.6 1.9
Imine 1 2.7 1.6 1.1
Halobenzene 1 2.7 6.1 3.4
Fluorobenzene 1 2.7 2.1 0.6
Phenylquinoline 1 2.7 0.3 2.4
Alkylarylthioether 1 2.7 0.7 2.0
Aryl thioether 1 2.7 1.3 1.4
Benzothiazine 1 2.7 0.1 2.6
Para-thiazine 1 2.7 0.4 2.3
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
N-acyl-alpha-amino acid 1 2.7 4.4 1.7
Alpha peptide 1 2.7 0.9 1.8
Carboximidic acid derivative 1 2.7 4.9 2.2
3-phenylpropanoic-acid 1 2.7 1.4 1.3
Phenylalanine or derivatives 1 2.7 1.6 1.1
Amphetamine or derivatives 1 2.7 2.8 0.1
N-acyl-alpha amino acid or derivatives 1 2.7 6.4 3.7

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
CCMSLIB00000005325.ms 297.1849 297.1849 Exemestane M+H 1.000 0.008
CCMSLIB00000084770.ms 362.1511 362.1511 MLS001165709-01!LEVOFLOXACIN M+H 0.943 0.554
CCMSLIB00000579663.ms 221.0743 221.0743 2-(4-Morpholinyl)benzothiazole M+H 0.794 0.013
CCMSLIB00000085846.ms 362.1511 362.1511 MLS001074203-01! M+H 0.780 0.497
CCMSLIB00000076983.ms 362.1511 362.1511 Ofloxacin [M+H] 0.777 0.551
CCMSLIB00000579781.ms 200.0528 200.0528 "2-Methylnaphtho(1,2-d)thiazole" M+H 0.726 0.003
CCMSLIB00000078353.ms 362.1511 362.1511 Levofloxacin (Levaquin) [M+H] 0.714 0.517
CCMSLIB00000079014.ms 362.1511 362.1511 LEVOFLOXACIN [M+H] 0.684 0.554
CCMSLIB00000005825.ms 362.1511 362.1511 Levofloxacin M+H 0.661 0.503
CCMSLIB00000078156.ms 362.1511 362.1511 Ofloxacin (Floxin) [M+H] 0.611 0.470
CCMSLIB00000085889.ms 201.1598 201.1598 "MLS001074182-01!N,N'-DIACETYL-1,6-DIAMINOHEXANE" M+H 0.390 0.267
CCMSLIB00000079552.ms 425.2183 425.2183 MLS001142429-01! M+H 0.341 0.019
CCMSLIB00000072565.ms 325.0675 325.0675 pyochelin M+H 0.306 0.292
CCMSLIB00000078931.ms 334.1561 334.1561 PEFLOXACIN MESYLATE [M+H] 0.288 0.342
CCMSLIB00000078478.ms 370.1373 370.1373 Fleroxacin (Quinodis) [M+H] 0.280 0.326
CCMSLIB00000078318.ms 334.1561 334.1561 Pefloxacin mesylate [M+H] 0.277 0.348
CCMSLIB00000079784.ms 334.1561 334.1561 MLS001049009-01! M+H 0.276 0.339
CCMSLIB00000085929.ms 288.1230 288.1230 MLS002153955-01!Lycorine hydrochloride2188-68-3 M+H 0.210 0.016
CCMSLIB00000078104.ms 376.1667 376.1667 Gatifloxacin [M+H] 0.199 0.191
CCMSLIB00000078175.ms 320.1405 320.1405 Norfloxacin (Norxacin) [M+H] 0.193 0.078
CCMSLIB00000077150.ms 376.1667 376.1667 Gatifloxacin [M+H] 0.182 0.182
CCMSLIB00000579590.ms 147.0441 147.0441 Cumarin M+H 0.156 0.052
CCMSLIB00000004468.ms 376.1667 376.1667 Gatifloxacin M+H 0.145 0.186
CCMSLIB00000078088.ms 349.1183 349.1183 Camptothecin [M+H] 0.143 0.053
CCMSLIB00000084742.ms 241.0972 241.0972 MLS001077351-01! M+H 0.141 0.264
CCMSLIB00000078639.ms 187.0536 187.0536 Carbimazole [M+H] 0.120 0.053
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 0.116 0.019
CCMSLIB00000479570.ms 138.0550 138.0550 4-Aminobenzoic acid M+H 0.111 0.053
CCMSLIB00000005873.ms 349.1183 349.1183 Camptothecin M+H 0.108 0.053
CCMSLIB00000079110.ms 263.0815 263.0815 3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one [M+H] 0.092 0.053
CCMSLIB00000078326.ms 393.1733 393.1733 Sparfloxacin [M+H] 0.090 0.255
CCMSLIB00000085632.ms 386.1311 386.1311 MLS002207125-01!Sarafloxacin hydrochloride trihydrate91296-87-6 M+H 0.083 0.297
CCMSLIB00000079024.ms 364.1126 364.1126 rufloxacin monohydrochloride [M+H] 0.071 0.293
CCMSLIB00000078635.ms 415.1322 415.1322 Nafcillin Sodium [M+H] 0.062 0.109
CCMSLIB00000078981.ms 405.1169 405.1169 tosufloxacin tosilate [M+H] 0.056 0.291
CCMSLIB00000080236.ms 524.2214 524.2214 "MLS001159195-01!(2S)-2-[[(2S)-2-[[(3R)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid" M+H 0.053 0.002
CCMSLIB00000078942.ms 402.1824 402.1824 Moxifloxacin hydrochloride [M+H] 0.052 0.178

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: