Mass2Motif: motif_10

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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 of C3H6 - indicative for the presence of an isopropyl group

Short Annotation: Loss of C3H6 - indicative for the presence of an isopropyl group

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 0.9999999999999999. 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_42.0475 0.552
  • CCC (34)
  • ccC (1)
  • C=CC (1)
fragment_188.0725 0.056
  • C=Cc1c(O)c2ccccc2[nH]c1=O (1)
  • CC(C)Nc1nc(N)nc(Cl)n1 (1)
fragment_146.0225 0.051
  • Nc1nc(N)nc(Cl)n1 (5)
  • O=c[nH]c1ccccc1cO (1)
fragment_200.0975 0.045
  • CSc1nc(N)nc(n1)NC(C)C (3)
fragment_177.1025 0.045
  • CN1C(=O)CCC1c1cccnc1 (4)
loss_84.0925 0.035
  • CCC.CCC (6)
  • CC.CC.CC (1)
fragment_80.0475 0.030
  • c1ccncc1 (2)
  • cccccN (1)
loss_97.0525 0.028
  • CN1CCCC1=O (2)
fragment_242.1425 0.026
  • CSc1nc(NC(C)C)nc(NC(C)C)n1 (2)
fragment_158.0475 0.024
  • CSc1nc(N)nc(N)n1 (4)
fragment_230.1175 0.020
  • CC(C)Nc1nc(Cl)nc(NC(C)C)n1 (1)
  • CC(C)C=Cc1cc2cc(O)ccc2[nH]c1=O (1)
fragment_104.0025 0.012
  • nc(Cl)ncN (4)
  • nc(N)ncCl (1)
loss_79.0425 0.011
  • c1ccncc1 (2)
loss_84.0675 0.011
  • CC(C)Ncn (9)
fragment_79.0075 0.008
  • ncnc(n)N (3)
fragment_68.0225 0.006
  • CNc(n)n (3)
  • ncncN (3)
  • nc[nH]cN (1)
  • CNc([nH])n (1)
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loss_109.0625 0.006
  • CCC.N.cCl (2)
loss_126.1175 0.006
  • CC(C)Ncn.CCC (5)
fragment_116.0275 0.004
  • CSc(n)ncN (2)
  • CScnc(n)N (2)
fragment_110.0475 0.003
  • Nc1ncnc(N)n1 (10)
  • Nc1ncnc(N)[nH]1 (2)
loss_120.0475 0.003
  • CC(C)N.ncCl (3)
  • CC(C)Ncn.Cl (1)
loss_151.1125 0.003
loss_78.0225 0.002
  • CCC.Cl (5)
fragment_85.0525 0.002
  • nc(N)[nH]cN (1)
loss_174.1175 0.002
loss_157.0875 0.002
fragment_149.0725 0.001
  • CN(C=O)Cc1cccnc1 (2)
  • COCc1ccc(C=N)nc1 (1)
loss_107.0375 0.001
  • C=O.c1ccncc1 (2)
loss_162.0925 0.001
fragment_146.0625 0.001
  • O=CCCCc1cccnc1 (2)
loss_124.0625 0.001
  • CN1CCCC1=O.cn (1)
  • C=CCO.c1cncn1 (1)
loss_168.1375 0.001
  • CC(C)Ncnc(n)NC(C)C (4)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 37 88.1 83.8 4.3
Organopnictogen compound 33 78.6 53.3 25.3
Organic nitrogen compound 32 76.2 55.2 21.0
Organonitrogen compound 32 76.2 54.9 21.3
Organooxygen compound 26 61.9 68.7 6.8
Organic oxygen compound 26 61.9 71.2 9.3
Heteroaromatic compound 23 54.8 40.3 14.4
Azacycle 21 50 36.1 13.9
Organic oxide 20 47.6 59.3 11.7
Aromatic heteromonocyclic compound 19 45.2 14.8 30.4
Carbonyl group 14 33.3 26.6 6.7
Aromatic homomonocyclic compound 11 26.2 16.7 9.4
Organohalogen compound 9 21.4 13.8 7.6
1,3,5-triazine 8 19.0 1.3 17.7
Aryl halide 8 19.0 11.1 8.0
Secondary aliphatic/aromatic amine 8 19.0 3.5 15.5
Carboxamide group 8 19.0 9.6 9.4
Tertiary carboxylic acid amide 8 19.0 5.0 14.1
N-aliphatic s-triazine 7 16.7 0.8 15.8
Organochloride 7 16.7 9.8 6.8
Benzenoid 7 16.7 43.1 26.4
Cumene 7 16.7 0.5 16.2
Ether 7 16.7 25.6 8.9
2,4-diamine-s-triazine 6 14.3 0.7 13.6
Aryl chloride 6 14.3 8.6 5.7
Carboxylic acid derivative 6 14.3 21.8 7.5
Lactam 6 14.3 5.2 9.1
Phenylpropane 6 14.3 1.4 12.9
Chloro-s-triazine 5 11.9 0.8 11.2
Primary aromatic amine 5 11.9 4.4 7.5
Amine 5 11.9 27.0 15.1
Primary amine 5 11.9 11.4 0.5
Alkyl aryl ether 5 11.9 21.6 9.7
Halo-s-triazine 4 9.5 0.5 9.0
Pyrrolidinylpyridine 4 9.5 0.3 9.2
Alkaloid or derivatives 4 9.5 1.6 7.9
2-pyrrolidone 4 9.5 0.4 9.1
Pyrrolidine 4 9.5 2.8 6.7
Pyrrolidone 4 9.5 0.4 9.1
N-alkylpyrrolidine 4 9.5 1.6 7.9
Aromatic heteropolycyclic compound 4 9.5 38.3 28.8
Monocyclic benzene moiety 4 9.5 28.5 18.9
Anilide 4 9.5 1.5 8.0
Carbonic acid derivative 4 9.5 2.8 6.8
Urea 4 9.5 2.0 7.6
N-phenylurea 4 9.5 0.8 8.8
Organoheterocyclic compound 3 7.1 37.2 30.1
Oxacycle 3 7.1 30.3 23.1
Pyran 3 7.1 14.1 6.9
Aminotriazine 3 7.1 0.9 6.2
Amino-1,3,5-triazine 3 7.1 0.9 6.2
Organosulfur compound 3 7.1 7.2 0.0
Halobenzene 3 7.1 5.7 1.4
Aniline or substituted anilines 3 7.1 3.8 3.3
Pyridine 3 7.1 4.4 2.8
Monocarboxylic acid or derivatives 3 7.1 15.9 8.8
Alpha-amino acid or derivatives 3 7.1 3.7 3.4
Carboxylic acid 3 7.1 12.7 5.6
Alkyl-2-thio-s-triazine 2 4.8 0.5 4.3
Methylthio-s-triazine 2 4.8 0.5 4.3
Sulfenyl compound 2 4.8 2.9 1.9
Aryl thioether 2 4.8 1.0 3.8
Thioether 2 4.8 1.9 2.8
Alkylarylthioether 2 4.8 0.9 3.8
Aliphatic acyclic compound 2 4.8 5.3 0.6
Organofluoride 2 4.8 3.8 1.0
Aryl fluoride 2 4.8 2.0 2.8
Fluorobenzene 2 4.8 1.0 3.7
2-methoxy-1,3,5-triazine 2 4.8 0.5 4.3
Dialkyl ether 2 4.8 4.6 0.1
Pyranopyridine 2 4.8 0.4 4.3
Pyranoquinoline 2 4.8 0.3 4.5
Thiochromene 1 2.4 0.1 2.3
1-benzothiopyran 1 2.4 0.1 2.3
Benzothiopyran 1 2.4 0.1 2.3
1-benzopyran 1 2.4 16.7 14.4
Benzopyran 1 2.4 16.7 14.4
Chromone 1 2.4 11.7 9.3
Isoflavone 1 2.4 1.2 1.2
Pyranone 1 2.4 13.6 11.2
Trialkyl phosphate 1 2.4 0.2 2.1
17-oxosteroid 1 2.4 0.2 2.1
3-hydroxysteroid 1 2.4 0.4 2.0
Hydroxysteroid 1 2.4 0.8 1.5
Alcohol 1 2.4 21.0 18.6
Oxosteroid 1 2.4 1.3 1.1
Cyclic alcohol 1 2.4 3.1 0.7
Aliphatic homopolycyclic compound 1 2.4 1.4 1.0
Ketone 1 2.4 8.1 5.7
Androgen-skeleton 1 2.4 0.3 2.1
Secondary alcohol 1 2.4 16.9 14.6
Alkyl chloride 1 2.4 1.0 1.3
Chloroacetamide 1 2.4 0.4 2.0
Alkyl halide 1 2.4 3.0 0.7
Organic sulfonic acid or derivatives 1 2.4 3.1 0.8
Alkanesulfonic acid 1 2.4 0.3 2.1
Organosulfonic acid 1 2.4 0.6 1.8
Organosulfonic acid or derivatives 1 2.4 3.1 0.8
Sulfonyl 1 2.4 3.8 1.5
Secondary aliphatic amine 1 2.4 4.5 2.1
Vinylogous amide 1 2.4 4.3 1.9
Phenylpyrazole 1 2.4 0.6 1.8
Pyrazolinone 1 2.4 0.5 1.9
Alkoxy-s-triazine 1 2.4 0.3 2.1
1,3-dichlorobenzene 1 2.4 1.4 1.0
Chlorobenzene 1 2.4 4.7 2.4
N-substituted imidazole 1 2.4 3.1 0.8
Azole 1 2.4 9.0 6.6
Imidazole 1 2.4 5.4 3.1
Benzylether 1 2.4 0.3 2.1
Anisole 1 2.4 14.8 12.4
Pyridinone 1 2.4 0.9 1.4
Vinylogous ester 1 2.4 1.2 1.2
Dihydroquinolone 1 2.4 1.0 1.3
Dihydroquinoline 1 2.4 1.0 1.3
Hydroxypyridine 1 2.4 0.3 2.1
Triazinone 1 2.4 0.3 2.1
Pyridine carboxylic acid or derivatives 1 2.4 1.2 1.2
Propargyl-type 1,3-dipolar organic compound 1 2.4 5.6 3.2
Imidazolinone 1 2.4 0.2 2.2
Amidine 1 2.4 0.5 1.9
Carboximidamide 1 2.4 1.8 0.6
N-acylimine 1 2.4 0.0 2.3
2-imidazoline 1 2.4 0.6 1.8
Pyridine carboxylic acid 1 2.4 1.3 1.1
Carboxylic acid amidine 1 2.4 0.5 1.9
Organic 1,3-dipolar compound 1 2.4 5.6 3.2
Imidazolyl carboxylic acid derivative 1 2.4 0.8 1.5
Toluene 1 2.4 1.7 0.6
Diphenylmethane 1 2.4 1.4 1.0
Aminotoluene 1 2.4 0.1 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 spectra Precursor Mass Parent mass Annotation Probability Overlap Score
ufz_0152.ms 242.1434 242.1434 ufz_0152 0.971 0.709
eawag_0041.ms 242.1434 242.1434 eawag_0041 0.937 0.709
ufz_0141.ms 188.0697 188.0697 ufz_0141 0.897 0.654
washington_0350.ms 177.1023 177.1023 washington_0350 0.859 0.045
eawag_0155.ms 188.0697 188.0697 eawag_0155 0.858 0.712
eawag_0592.ms 177.1022 177.1022 eawag_0592 0.844 0.119
eawag_0275.ms 230.1167 230.1167 eawag_0275 0.806 0.703
ufz_0238.ms 177.1022 177.1022 ufz_0238 0.670 0.117
ufz_0285.ms 255.0838 255.0838 ufz_0285 0.452 0.552
washington_1104.ms 281.1172 281.1172 washington_1104 0.442 0.552
eawag_0195.ms 202.0854 202.0854 eawag_0195 0.414 0.081
washington_0353.ms 177.1023 177.1023 washington_0353 0.412 0.045
ufz_0163.ms 228.1277 228.1277 ufz_0163 0.406 0.641
eawag_0514.ms 183.0781 183.0781 eawag_0514 0.384 0.035
ufz_0273.ms 291.2319 291.2319 ufz_0273 0.370 0.552
eawag_0107.ms 241.0641 241.0641 eawag_0107 0.320 0.581
eawag_0210.ms 212.0837 212.0837 eawag_0210 0.294 0.556
eawag_0128.ms 170.1036 170.1036 eawag_0128 0.279 0.574
eawag_0189.ms 258.0795 258.0795 eawag_0189 0.256 0.552
eawag_0137.ms 216.1010 216.1010 eawag_0137 0.250 0.704
eawag_0134.ms 179.1179 179.1179 eawag_0134 0.250 0.562
eawag_0187.ms 276.0700 276.0700 eawag_0187 0.245 0.552
eawag_0695.ms 116.1434 116.1434 eawag_0695 0.238 0.552
ufz_0184.ms 231.1492 231.1492 ufz_0184 0.233 0.585
ufz_0252.ms 136.1121 136.1121 ufz_0252 0.220 0.552
eawag_0056.ms 212.1506 212.1506 eawag_0056 0.212 0.577
eawag_0040.ms 226.1662 226.1662 eawag_0040 0.208 0.608
eawag_0130.ms 198.1349 198.1349 eawag_0130 0.201 0.574
eawag_0415.ms 228.1277 228.1277 eawag_0415 0.188 0.648
ufz_0126.ms 297.0556 297.0556 ufz_0126 0.177 0.553
ufz_0122.ms 207.1492 207.1492 ufz_0122 0.159 0.552
eawag_0151.ms 193.1335 193.1335 eawag_0151 0.144 0.552
eawag_0002.ms 136.1121 136.1121 eawag_0002 0.126 0.552
eawag_0675.ms 373.0408 373.0408 eawag_0675 0.114 0.638
washington_0017.ms 258.1125 258.1125 washington_0017 0.095 0.627
washington_0740.ms 228.1019 228.1019 washington_0740 0.086 0.603
eawag_0190.ms 208.0968 208.0968 eawag_0190 0.084 0.552
eawag_0047.ms 212.1506 212.1506 eawag_0047 0.084 0.615
eawag_0188.ms 226.0874 226.0874 eawag_0188 0.078 0.552
eawag_0363.ms 306.1448 306.1448 eawag_0363 0.063 0.679
ufz_0249.ms 227.1543 227.1543 ufz_0249 0.063 0.552
eawag_0135.ms 207.1492 207.1492 eawag_0135 0.060 0.552

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.