Mass2Motif: motif_64

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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: phthalate substructure

Short Annotation: phthalate 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 0.9999999999999992. 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_149.0225 0.320
  • O=Cc1ccccc1C(=O)O (10)
  • CC(=O)c1ccc(O)cc1O (3)
  • C=Cc1cc(=O)c(C=O)co1 (2)
  • C=Cc1cc(=O)c(co1)CO (1)
  • O=C(O)C=C(CO)CS (1)
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  • cc1c(O)cc(cc1o)OC (1)
  • Cc1c(O)ccc(C=O)c1O (1)
  • COC(=O)c1cccc(O)c1 (1)
fragment_121.0275 0.022
  • O=Cc1ccccc1O (4)
  • O=C(O)c1ccccc1 (3)
  • Cc1ccc(O)c(O)c1 (3)
  • O=cc1ccccc1o (2)
  • O=CC=Cc1ccco1 (1)
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  • O=Cc1ccc(O)cc1 (1)
  • COc1cccc(o)c1 (1)
  • oc-c1ccc(O)cc1 (1)
  • O=Cc1cccc(O)c1 (1)
  • C=Cc1cc(=O)cco1 (1)
fragment_180.0775 0.017
  • COc1cc(ccc1O)CCCO (1)
fragment_154.0475 0.016
  • Nc1ccc(O)c(C(=O)O)c1 (1)
fragment_814.5025 0.016
fragment_771.4325 0.016
loss_36.0225 0.016
  • O.O (1)
loss_85.1075 0.016
loss_132.0875 0.016
fragment_400.3425 0.016
  • CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C (1)
fragment_234.1175 0.016
  • Cc1c(ccn)cc(C)c2c1[nH]c1ccccc12 (1)
fragment_135.0275 0.016
fragment_144.1025 0.016
  • C[N+](C)(C)CCCC(=O)[O-] (1)
loss_15.0225 0.016
  • C (5)
fragment_262.1125 0.016
  • Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12 (1)
fragment_237.0925 0.013
loss_75.0675 0.013
loss_152.0475 0.012
  • COc1ccc(C=O)c(O)c1 (1)
  • Cc1cc(O)c(C=O)c(O)c1 (1)
fragment_162.0625 0.011
  • CCCc1ccc(O)c(c1)OC (1)
fragment_134.0425 0.011
fragment_219.0875 0.011
loss_93.0775 0.011
fragment_152.0525 0.011
loss_150.1025 0.010
  • CC(O)CCc1ccccc1 (1)
loss_198.0775 0.009
fragment_277.1325 0.008
fragment_107.0625 0.008
fragment_152.0775 0.008
loss_160.0825 0.008
fragment_164.0475 0.008
  • Oc1cc(O)c2cccoc2c1 (1)
loss_131.0925 0.008
fragment_181.0725 0.008
loss_178.0975 0.008
  • CC(C)=CCc1c(O)cccc1O (1)
fragment_812.4925 0.007
loss_38.0375 0.007
loss_35.0175 0.007
fragment_815.5125 0.007
  • COC1CC=C(C)C=CC(=O)OC(C(C)CC(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)C(C)C(CC(OC)C2(CO2)C(CC2CC=CC(C1)O2)OC)OC (1)
fragment_192.0425 0.007
  • COc1cc(O)c2ccc(=O)oc2c1 (1)
fragment_134.0675 0.006
fragment_233.1075 0.006
  • Cc1c2ccncc2cc2c1[nH]c1ccccc12 (1)
loss_187.0975 0.006
fragment_125.0725 0.006
fragment_673.5175 0.006
loss_183.0225 0.006
fragment_341.2625 0.006
fragment_772.3975 0.005
loss_84.1425 0.005
loss_102.9975 0.005
fragment_132.1025 0.005
fragment_150.0275 0.005
  • O=Cc1ccccc1C(=O)O (1)
  • Cc1c(O)ccc(C=O)c1O (1)
  • C=Cc1cc(=O)c(C=O)co1 (1)
fragment_192.0725 0.005
loss_181.9825 0.005
  • O.O=[SH](=O)Nc1nccs1 (1)
loss_120.0875 0.004
fragment_198.0825 0.004
loss_114.0825 0.004
fragment_813.4975 0.004
loss_37.0325 0.004
fragment_222.0525 0.004
  • O=Cc1ccccc1C(=O)Nc1ccccc1 (1)
fragment_758.4525 0.004
loss_98.0925 0.004
loss_119.0925 0.004
fragment_193.0675 0.004
fragment_235.1225 0.004
fragment_592.3825 0.003
  • C=C(C)C=CC(=O)OC(C(C)C(CC(OC)C1CO1)OC)C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CNC (1)
fragment_108.0575 0.003
fragment_401.3425 0.003
fragment_124.0475 0.003
fragment_219.0925 0.003
  • c1ccc2c(c1)[nH]c1cc3ccncc3cc12 (1)
loss_188.1225 0.003
fragment_255.0525 0.003
loss_148.9925 0.003
fragment_129.0775 0.003
  • C[NH+](C)CCCC(=O)[O-] (1)
loss_184.0375 0.003
fragment_816.5025 0.003
loss_34.0175 0.003
  • O.O (1)
loss_161.1075 0.003
  • C[N+](C)(C)CC(O)CC(=O)[O-] (1)
loss_175.0825 0.003
fragment_312.1575 0.003
loss_180.9825 0.002
fragment_263.1175 0.002
fragment_223.0575 0.002
  • O=Cc1ccccc1C(=O)Nc1ccccc1 (1)
fragment_672.5025 0.002
fragment_191.0325 0.002
  • COc1cc(O)c2ccc(=O)oc2c1 (1)
  • COc1cc(C=CC=O)cc(O)c1O (1)
fragment_137.0825 0.002
fragment_239.2375 0.002
fragment_131.0125 0.002
  • CC(=O)c1ccc(O)cc1 (1)
  • Cc1cc(C=O)ccc1O (1)
fragment_106.0475 0.002
fragment_155.0525 0.002
fragment_162.0275 0.002
  • O=c1ccc2c(O)cccc2o1 (1)
loss_131.0425 0.002
fragment_590.3675 0.002
fragment_391.2825 0.002
  • CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC (1)
fragment_146.0375 0.002
  • CCCc1ccc(O)c(O)c1 (2)
  • O=c1ccc2ccccc2o1 (1)
fragment_392.2725 0.002
fragment_71.0875 0.002
  • CCC(C)C (1)
fragment_148.0375 0.002
  • NC(=O)c1ccccc1C=O (1)
loss_99.1175 0.002
fragment_757.4225 0.002
fragment_163.0375 0.002
  • CC(=O)Oc1ccccc1C=O (1)
  • CC=Cc1cc(=O)c(co1)CO (1)
  • O=CCCc1ccc(O)c(O)c1 (1)
  • O=c1ccc2c(O)cccc2o1 (1)
  • C=Cc1cc(O)c(O)c(c1)OC (1)
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  • CC=Cc1cc(=O)c(C=O)co1 (1)
loss_163.9725 0.002
  • O=[SH](=O)Nc1nccs1 (1)
fragment_754.5225 0.002
loss_102.0125 0.002
fragment_181.0475 0.002
  • COC(=O)c1cc(O)cc(c1)OC (1)
loss_86.0175 0.002
fragment_770.5225 0.002
fragment_759.4775 0.001
loss_97.0625 0.001
fragment_150.0225 0.001
fragment_145.1025 0.001
loss_33.0575 0.001
fragment_817.4775 0.001
loss_182.0575 0.001
  • COC(=O)c1cc(O)cc(c1)OC (1)
fragment_593.3725 0.001
fragment_342.2675 0.001
  • CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C (1)
loss_58.0725 0.001
  • CCCC (1)
fragment_674.4775 0.001
fragment_320.1875 0.001
  • COC(C(C)C=CNC=O)C(C)C(=O)CCC(C)CC(C)CO (1)
loss_143.0975 0.001
  • C[N+](C)(C)CCCC(=O)[O-] (1)
fragment_278.1375 0.001
fragment_257.2475 0.001
  • CCCCCCCCCCCCCCCC(=O)O (1)
fragment_95.0875 0.001

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 35 92.1 78.1 14.0
Organic oxide 33 86.8 62.0 24.8
Organic oxygen compound 32 84.2 69.8 14.5
Organooxygen compound 32 84.2 68.4 15.8
Carboxylic acid derivative 21 55.3 35.2 20.0
Benzoyl 18 47.4 7.2 40.1
Aromatic homomonocyclic compound 16 42.1 9.6 32.5
Carboxylic acid ester 16 42.1 13.9 28.2
Benzenoid 14 36.8 45.0 8.1
Organoheterocyclic compound 14 36.8 38.0 1.2
Organic nitrogen compound 13 34.2 60.8 26.6
Organonitrogen compound 13 34.2 60.8 26.6
Heteroaromatic compound 12 31.6 36.8 5.2
Oxacycle 12 31.6 27.5 4.1
1-hydroxy-2-unsubstituted benzenoid 11 28.9 8.9 20.1
Monocyclic benzene moiety 11 28.9 26.6 2.3
Phenol 11 28.9 6.8 22.1
Aromatic heteropolycyclic compound 11 28.9 40.3 11.3
Ether 11 28.9 30.9 2.0
Monocarboxylic acid or derivatives 10 26.3 19.7 6.7
Dicarboxylic acid or derivatives 10 26.3 4.2 22.2
Alkyl aryl ether 10 26.3 24.7 1.6
1-hydroxy-4-unsubstituted benzenoid 9 23.7 5.3 18.4
Ketone 9 23.7 11.9 11.8
Benzoate ester 9 23.7 1.5 22.2
Organopnictogen compound 9 23.7 46.6 22.9
Anisole 9 23.7 13.4 10.3
Carbonyl group 8 21.1 41.3 20.3
Phenoxy compound 8 21.1 11.4 9.7
Carboxylic acid 7 18.4 13.3 5.1
Vinylogous acid 7 18.4 5.4 13.0
Aryl ketone 7 18.4 4.6 13.8
Benzopyran 7 18.4 10.7 7.7
1-benzopyran 7 18.4 10.7 7.7
Pyran 7 18.4 10.7 7.7
Pyranone 7 18.4 10.1 8.3
Methoxybenzene 7 18.4 7.9 10.6
Phenol ether 7 18.4 13.0 5.5
Secondary alcohol 6 15.8 14.3 1.5
Alcohol 6 15.8 18.9 3.2
Aromatic heteromonocyclic compound 6 15.8 14.3 1.5
Azacycle 6 15.8 46.4 30.6
Chromone 6 15.8 3.1 12.7
Carboxamide group 4 10.5 24.1 13.6
Aryl alkyl ketone 4 10.5 3.2 7.3
Cyclic ketone 4 10.5 5.2 5.3
Methoxyphenol 4 10.5 1.4 9.1
Acryloyl-group 3 7.9 0.7 7.2
Cinnamic acid or derivatives 3 7.9 0.7 7.2
Styrene 3 7.9 1.8 6.1
Alpha,beta-unsaturated ketone 3 7.9 0.7 7.2
Enone 3 7.9 0.7 7.2
Benzoic acid or derivatives 3 7.9 3.3 4.6
Benzoic acid 3 7.9 1.3 6.6
Secondary carboxylic acid amide 3 7.9 15.3 7.4
Chromane 3 7.9 1.8 6.1
Hydroxyflavonoid 3 7.9 1.9 6.0
7-hydroxyflavonoid 3 7.9 1.4 6.5
Flavanone 3 7.9 0.5 7.4
Carboximidic acid 3 7.9 3.9 4.0
Carboximidic acid derivative 3 7.9 4.9 3.0
Organic 1,3-dipolar compound 3 7.9 9.9 2.0
Propargyl-type 1,3-dipolar organic compound 3 7.9 9.9 2.0
Methyl ester 3 7.9 2.3 5.6
Flavone 3 7.9 1.3 6.6
Cinnamylphenol 2 5.3 0.3 5.0
Resorcinol 2 5.3 0.4 4.9
Fatty acyl 2 5.3 5.9 0.7
2'-hydroxychalcone 2 5.3 0.2 5.1
Azole 2 5.3 8.1 2.8
Benzamide 2 5.3 1.8 3.5
Thiazole 2 5.3 1.7 3.6
4'-hydroxyflavonoid 2 5.3 1.2 4.1
Tertiary carboxylic acid amide 2 5.3 12.0 6.7
Lactone 2 5.3 12.7 7.4
Pyrrole 2 5.3 7.6 2.3
Indole 2 5.3 6.9 1.6
Phenol ester 2 5.3 0.3 4.9
Benzophenone 2 5.3 0.5 4.7
Aryl-phenylketone 2 5.3 0.7 4.5
Diphenylmethane 2 5.3 2.1 3.2
Heterocyclic fatty acid 2 5.3 0.4 4.9
Unsaturated fatty acid 2 5.3 0.3 5.0
Long-chain fatty acid 2 5.3 0.1 5.2
Amino fatty acid 2 5.3 0.2 5.0
M-hydroxybenzoic acid ester 2 5.3 0.2 5.1
Polyol 2 5.3 4.9 0.4
Flavan 2 5.3 0.3 5.0
Flavanonol 2 5.3 0.1 5.2
Phenylbenzodioxane 2 5.3 0.0 5.2
Benzo-1,4-dioxane 2 5.3 0.2 5.0
2-phenylbenzo-1,4-dioxane 2 5.3 0.0 5.2
3-hydroxyflavonoid 2 5.3 0.4 4.8
5-hydroxyflavonoid 2 5.3 1.6 3.6
Benzodioxane 2 5.3 0.2 5.1
Primary alcohol 2 5.3 5.5 0.2
Para-dioxin 2 5.3 0.2 5.0
Flavonolignan 2 5.3 0.0 5.2
7-hydroxysteroid 1 2.6 0.1 2.5
Hydroxysteroid 1 2.6 2.3 0.3
3-hydroxysteroid 1 2.6 0.6 2.0
Dihydroxy bile acid, alcohol, or derivatives 1 2.6 0.1 2.6
Cyclic alcohol 1 2.6 5.3 2.6
Aliphatic homopolycyclic compound 1 2.6 3.7 1.0
Fatty alcohol 1 2.6 0.2 2.4
Hydroxycinnamic acid or derivatives 1 2.6 0.3 2.3
3-prenylated chalcone 1 2.6 0.1 2.6
Benzenesulfonamide 1 2.6 1.9 0.8
Organosulfonic acid amide 1 2.6 2.6 0.1
Aminosulfonyl compound 1 2.6 3.1 0.5
Organosulfur compound 1 2.6 7.6 4.9
Organosulfonic acid or derivatives 1 2.6 3.6 0.9
Sulfonyl 1 2.6 4.0 1.3
Benzanilide 1 2.6 0.3 2.3
Organic sulfonic acid or derivatives 1 2.6 3.6 0.9
Benzenesulfonyl group 1 2.6 2.7 0.0
Beta-hydroxy ketone 1 2.6 0.1 2.5
Butyrophenone 1 2.6 0.6 2.1
Alkyl-phenylketone 1 2.6 1.0 1.6
3'-hydroxyflavonoid 1 2.6 0.5 2.1
Catechol 1 2.6 0.8 1.8
8-prenylated flavanone 1 2.6 0.1 2.6
Aldehyde 1 2.6 1.1 1.5
Macrolide 1 2.6 1.6 1.0
Alpha,beta-unsaturated carboxylic ester 1 2.6 2.9 0.2
Diterpenoid 1 2.6 0.8 1.9
Enoate ester 1 2.6 2.9 0.2
Dialkyl ether 1 2.6 7.7 5.1
Aliphatic heteropolycyclic compound 1 2.6 3.5 0.9
Diterpene lactone 1 2.6 0.6 2.1
Oxirane 1 2.6 1.2 1.5
Carbazole 1 2.6 0.8 1.9
Pyridine 1 2.6 8.5 5.9
Isoquinoline 1 2.6 0.4 2.3
Nitrothiazole 1 2.6 0.0 2.6
C-nitro compound 1 2.6 1.3 1.3
Organic oxoazanium 1 2.6 1.3 1.3
2,5-disubstituted 1,3-thiazole 1 2.6 0.1 2.5
Organic nitro compound 1 2.6 1.4 1.3
Organic zwitterion 1 2.6 1.1 1.5
Allyl-type 1,3-dipolar organic compound 1 2.6 1.4 1.2
Nitroaromatic compound 1 2.6 1.1 1.6
Acylsalicylamide 1 2.6 0.0 2.6
1,3-diketone 1 2.6 0.1 2.5
Furan 1 2.6 2.2 0.5
Coumarin 1 2.6 5.6 2.9
Benzyloxycarbonyl 1 2.6 0.2 2.4
Alpha-amino acid or derivatives 1 2.6 9.6 7.0
Phenylacetamide 1 2.6 0.8 1.9
Dialkylthioether 1 2.6 1.9 0.7
Hemithioaminal 1 2.6 0.6 2.0
Meta-thiazine 1 2.6 0.3 2.3
Azetidine 1 2.6 0.7 1.9
Cephalosporin 3'-ester 1 2.6 0.0 2.6
Thioether 1 2.6 3.2 0.6
N-acyl-alpha amino acid or derivatives 1 2.6 6.4 3.7
Monohydroxyflavonoid 1 2.6 0.0 2.6
Substituted pyrrole 1 2.6 3.9 1.2
M-methoxybenzoic acid or derivatives 1 2.6 0.5 2.1
Toluene 1 2.6 2.3 0.3
M-cresol 1 2.6 0.3 2.4
4p-methoxyflavonoid-skeleton 1 2.6 0.5 2.1
Methyl-branched fatty acid 1 2.6 0.4 2.2
Branched fatty acid 1 2.6 0.5 2.2
Fatty acid methyl ester 1 2.6 0.1 2.5
Fatty acid ester 1 2.6 2.5 0.1
Amine 1 2.6 25.0 22.4
Amino acid or derivatives 1 2.6 10.7 8.1
Pyrrolidine 1 2.6 5.8 3.2
N-alkylpyrrolidine 1 2.6 2.2 0.4
Tropane alkaloid 1 2.6 0.2 2.5
Piperidine 1 2.6 9.4 6.7
Tertiary amine 1 2.6 14.6 11.9
Tertiary aliphatic amine 1 2.6 13.7 11.1
Salicylamide 1 2.6 0.3 2.3
Dicarboximide 1 2.6 1.6 1.0
Carboxylic acid imide 1 2.6 0.6 2.1
Salicylic acid or derivatives 1 2.6 0.5 2.1
Carboxylic acid imide, n-unsubstituted 1 2.6 0.2 2.5
Isocyanate 1 2.6 0.0 2.6
Toluene diisocyanate 1 2.6 0.0 2.6

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
CCMSLIB00000084832.ms 393.2999 393.2999 MLS000028461-01!URSODEOXYCHOLIC ACID M+H 1.000 0.347
CCMSLIB00000080477.ms 409.2010 409.2010 "MLS002472953-01!(E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one" M+H 0.927 0.327
CCMSLIB00000478603.ms 856.5406 856.5406 Aurilide B M+Na 0.810 0.075
CCMSLIB00000579924.ms 391.2843 391.2843 Di(2-ethylhexyl)phthalate (DEHP) M+H 0.791 0.322
CCMSLIB00000086068.ms 391.2843 391.2843 MLS001333174-01!BIS-(2-ETHYLHEXYL) PHTHALATE117-81-7 M+H 0.773 0.349
CCMSLIB00000085201.ms 400.3421 400.3421 MLS002153285-01!Palmitoyl-DL-carnitine chloride M+H 0.722 0.047
CCMSLIB00000085619.ms 404.0369 404.0369 MLS002154042-01!Phthalylsulfathiazole85-73-4 M+H 0.679 0.362
CCMSLIB00000079412.ms 271.1329 271.1329 MLS002472952-01!3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one M+H 0.526 0.032
CCMSLIB00000079493.ms 341.1384 341.1384 "MLS000876983-01!2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one" M+H 0.501 0.358
CCMSLIB00000579910.ms 279.1591 279.1591 Dibutyl phthalate M+H 0.500 0.320
CCMSLIB00000579482.ms 166.0499 166.0499 0911_Phthalamic acid M+H 0.500 0.322
CCMSLIB00000579773.ms 223.0965 223.0965 Mono-isobutyl phthalate M+H 0.476 0.320
CCMSLIB00000424878.ms 850.5311 850.5311 Tolytoxin M+H 0.474 0.056
CCMSLIB00000080289.ms 277.1335 277.1335 MLS000736760-01! M+H 0.421 0.058
CCMSLIB00000006355.ms 308.0336 308.0336 Nitazoxanide M+H 0.402 0.024
CCMSLIB00000579692.ms 223.0965 223.0965 Diethyl phthalate M+H 0.387 0.320
CCMSLIB00000078679.ms 319.1176 319.1176 "NCGC00160272-01!5-(3-Furan-2-yl-acryloyl)-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester" M+H 0.381 0.022
CCMSLIB00000579868.ms 331.1904 331.1904 Dicyclohexyl phthalate M+H 0.378 0.320
CCMSLIB00000079922.ms 207.0652 207.0652 MLS002472928-01! M+H 0.320 0.385
CCMSLIB00000079867.ms 315.1227 315.1227 "MLS001049027-01!(E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" M+H 0.268 0.026
CCMSLIB00000080495.ms 247.0965 247.0965 MLS002415725-01! M+H 0.258 0.342
CCMSLIB00000579440.ms 154.0499 154.0499 2565_5-Aminosalicyls?_ure (Mesalazine) M+H 0.232 0.016
CCMSLIB00000579909.ms 313.1434 313.1434 Phthals?_urebenzbutylester M+H 0.221 0.320
CCMSLIB00000085563.ms 245.0808 245.0808 MLS002154056-01!Dioxybenzone131-53-3 M+H 0.167 0.034
CCMSLIB00000079798.ms 391.0958 391.0958 MLS002666834-01! M+H 0.157 0.325
CCMSLIB00000478058.ms 322.1649 322.1649 Himeic acid B_120101 M+H 0.085 0.351
CCMSLIB00000079859.ms 239.0703 239.0703 MLS001049036-01!2-(4-hydroxyphenyl)chromen-4-one M+H 0.080 0.022
CCMSLIB00000579662.ms 132.0808 132.0808 2-Methylindol M+H 0.075 0.016
CCMSLIB00000079577.ms 333.0969 333.0969 "MLS000877019-01!methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate" M+H 0.072 0.335
CCMSLIB00000084923.ms 483.1286 483.1286 MLS000028529-01!SILYBIN22888-70-6 M+H 0.071 0.362
CCMSLIB00000080246.ms 253.0859 253.0859 MLS000863607-01! M+H 0.066 0.038
CCMSLIB00000080397.ms 223.0754 223.0754 MLS002177804-01! M+H 0.064 0.022
CCMSLIB00000478060.ms 436.1966 436.1966 Himeic acid A_120102 M+H 0.063 0.322
CCMSLIB00000478064.ms 336.1805 336.1805 (E)-methyl 11-(5-carbamoyl-4-oxo-4H-pyran-2-yl)undec-10-enoate_120105 M+H 0.061 0.326
CCMSLIB00000085107.ms 483.1286 483.1286 MLS001304057-01!Silymarin22888-70-6 M+H 0.060 0.368
CCMSLIB00000080047.ms 262.1438 262.1438 MLS002695240-01! M+H 0.058 0.022
CCMSLIB00000079823.ms 356.1129 356.1129 MLS001146630-01![4-[(E)-3-[(2-hydroxybenzoyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate M+H 0.054 0.022
CCMSLIB00000579628.ms 175.0502 175.0502 "0376_2,4-Toluene diisocyanate" M+H 0.052 0.016

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: