Mass2Motif: motif_6

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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: Amine loss - Indicative for free NH2 group in fragmented molecule

Short Annotation: Amine loss - Indicative for free NH2 group in fragmented molecule

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
loss_17.0275 1.000
  • N (102)
  • [nH3] (3)

Counts of Classyfire Substituent terms

Term name Count in motif Percentage in motif Percentage in experiment Absolute difference
Hydrocarbon derivative 88 83.0 83.8 0.8
Organopnictogen compound 81 76.4 53.3 23.1
Organic nitrogen compound 80 75.5 55.2 20.3
Organonitrogen compound 76 71.7 54.9 16.8
Organic oxygen compound 65 61.3 71.2 9.9
Amine 64 60.4 27.0 33.4
Organooxygen compound 62 58.5 68.7 10.2
Primary amine 56 52.8 11.4 41.4
Primary aliphatic amine 51 48.1 7.4 40.7
Organic oxide 46 43.4 59.3 15.9
Azacycle 34 32.1 36.1 4.0
Carbonyl group 33 31.1 26.6 4.5
Aralkylamine 32 30.2 12.2 18.0
Benzenoid 28 26.4 43.1 16.6
Monocarboxylic acid or derivatives 26 24.5 15.9 8.6
Carboxylic acid 25 23.6 12.7 10.9
Aromatic homomonocyclic compound 24 22.6 16.7 5.9
Amino acid 24 22.6 6.8 15.8
Aromatic heteropolycyclic compound 22 20.8 38.3 17.5
Heteroaromatic compound 21 19.8 40.3 20.5
Aliphatic acyclic compound 19 17.9 5.3 12.6
1-hydroxy-2-unsubstituted benzenoid 16 15.1 16.6 1.5
Alpha-amino acid 16 15.1 3.3 11.8
Carboxylic acid derivative 15 14.2 21.8 7.6
Monocyclic benzene moiety 14 13.2 28.5 15.3
Fatty acid 14 13.2 2.4 10.8
Carboxamide group 12 11.3 9.6 1.7
Fatty acyl 12 11.3 4.8 6.5
Organohalogen compound 11 10.4 13.8 3.5
Amino acid or derivatives 11 10.4 7.2 3.2
2-arylethylamine 10 9.4 0.6 8.9
Indole 9 8.5 3.7 4.8
Pyrrole 9 8.5 3.9 4.6
Substituted pyrrole 9 8.5 2.3 6.2
Primary aromatic amine 9 8.5 4.4 4.1
Amino fatty acid 9 8.5 1.2 7.3
Organosulfur compound 9 8.5 7.2 1.3
Alpha-amino acid or derivatives 9 8.5 3.7 4.8
Primary carboxylic acid amide 8 7.5 1.1 6.5
3-alkylindole 8 7.5 2.8 4.8
Secondary amine 8 7.5 5.9 1.6
Aromatic heteromonocyclic compound 8 7.5 14.8 7.3
Aryl halide 7 6.6 11.1 4.5
Phenol 7 6.6 12.5 5.9
Ether 7 6.6 25.6 19.0
Lactam 7 6.6 5.2 1.4
Phenethylamine 6 5.7 0.5 5.1
Organofluoride 6 5.7 3.8 1.9
Alkyl aryl ether 6 5.7 21.6 15.9
Secondary aliphatic amine 6 5.7 4.5 1.2
Benzoyl 5 4.7 6.5 1.8
Halobenzene 5 4.7 5.7 1.0
Chlorobenzene 5 4.7 4.7 0.0
Aryl chloride 5 4.7 8.6 3.9
Organochloride 5 4.7 9.8 5.1
Aliphatic heteromonocyclic compound 5 4.7 2.4 2.3
Benzenesulfonamide 5 4.7 1.1 3.6
Organic sulfonic acid or derivatives 5 4.7 3.1 1.6
Benzenesulfonyl group 5 4.7 2.5 2.2
Aminosulfonyl compound 5 4.7 2.2 2.6
Organosulfonic acid or derivatives 5 4.7 3.1 1.6
Sulfonyl 5 4.7 3.8 0.9
Organosulfonic acid amide 5 4.7 2.0 2.7
Amphetamine or derivatives 5 4.7 1.6 3.1
Carbonic acid derivative 5 4.7 2.8 1.9
Medium-chain fatty acid 5 4.7 1.2 3.5
Organoheterocyclic compound 5 4.7 37.2 32.5
Benzamide 4 3.8 1.7 2.1
Aniline or substituted anilines 4 3.8 3.8 0.1
Alkyl halide 4 3.8 3.0 0.7
Alkyl fluoride 4 3.8 2.1 1.7
Indolyl carboxylic acid derivative 4 3.8 0.7 3.1
Urea 4 3.8 2.0 1.8
Imine 4 3.8 1.4 2.4
Secondary carboxylic acid amide 4 3.8 4.8 1.1
Carboximidamide 4 3.8 1.8 2.0
Aromatic homopolycyclic compound 4 3.8 2.2 1.6
Alcohol 4 3.8 21.0 17.2
Tryptamine 3 2.8 0.2 2.6
Aliphatic homomonocyclic compound 3 2.8 0.7 2.1
Cyclohexylamine 3 2.8 0.1 2.7
Trifluoromethylbenzene 3 2.8 1.0 1.8
Aliphatic homopolycyclic compound 3 2.8 1.4 1.4
Pyrimidine 3 2.8 5.6 2.8
Vinylogous amide 3 2.8 4.3 1.4
Tetrahydroisoquinoline 3 2.8 1.6 1.2
1-hydroxy-4-unsubstituted benzenoid 3 2.8 11.7 8.9
Hydroxypyrimidine 3 2.8 0.5 2.4
Carboximidic acid derivative 3 2.8 2.6 0.2
Tertiary amine 3 2.8 10.6 7.8
Ketone 3 2.8 8.1 5.3
Tertiary aliphatic amine 3 2.8 9.5 6.7
Dialkylthioether 3 2.8 1.1 1.8
Sulfenyl compound 3 2.8 2.9 0.0
Thioether 3 2.8 1.9 0.9
Tertiary carboxylic acid amide 3 2.8 5.0 2.1
Pyrrolidine 3 2.8 2.8 0.0
Guanidine 3 2.8 0.9 1.9
Beta amino acid or derivatives 3 2.8 1.1 1.7
Anisole 3 2.8 14.8 11.9
1,3-dichlorobenzene 2 1.9 1.4 0.5
2-halobenzoic acid or derivatives 2 1.9 0.4 1.5
Vinylogous halide 2 1.9 0.7 1.2
Benzylamine 2 1.9 0.4 1.5
Phenylmethylamine 2 1.9 0.4 1.5
Gamma amino acid or derivatives 2 1.9 0.4 1.5
Straight chain fatty acid 2 1.9 0.3 1.6
Pyrimidone 2 1.9 1.8 0.1
Azole 2 1.9 9.0 7.1
Catecholamine 2 1.9 0.1 1.8
Tyrosine or derivatives 2 1.9 0.6 1.3
3-phenylpropanoic-acid 2 1.9 0.7 1.2
Phenylalanine or derivatives 2 1.9 1.0 0.9
Serotonin 2 1.9 0.2 1.7
Hydroxyindole 2 1.9 0.3 1.6
Benzidine 2 1.9 0.1 1.8
Aryl fluoride 2 1.9 2.0 0.1
Carboximidic acid 2 1.9 1.6 0.3
Phenylpyrazole 2 1.9 0.6 1.3
Pyrazolinone 2 1.9 0.5 1.4
Azepine 2 1.9 0.9 1.0
Dibenzazepine 2 1.9 0.8 1.1
Phenoxy compound 2 1.9 11.7 9.8
Phenol ether 2 1.9 10.6 8.8
Oxacycle 2 1.9 30.3 28.4
Cyclic ketone 2 1.9 2.9 1.0
Cyclohexenone 2 1.9 1.2 0.7
Vinylogous acid 2 1.9 9.7 7.8
Enol 2 1.9 0.4 1.5
Tetracycline 2 1.9 0.2 1.7
Anthracene carboxylic acid or derivatives 2 1.9 0.2 1.7
Tertiary alcohol 2 1.9 3.9 2.0
Secondary alcohol 2 1.9 16.9 15.0
Polyol 2 1.9 10.5 8.6
Tetralin 2 1.9 1.4 0.5
Phenylpropane 2 1.9 1.4 0.5
Thia fatty acid 2 1.9 0.4 1.5
2-pyrrolidone 2 1.9 0.4 1.5
Pyrrolidone 2 1.9 0.4 1.5
N-alkylpyrrolidine 2 1.9 1.6 0.3
Piperidine 2 1.9 3.3 1.4
Secondary aliphatic/aromatic amine 2 1.9 3.5 1.6
Pyridine 2 1.9 4.4 2.5
Methoxyaniline 2 1.9 0.3 1.6
Aminoquinoline 2 1.9 0.6 1.3
Aminopyrimidine 2 1.9 3.5 1.6
Alpha-amino acid amide 2 1.9 1.4 0.5
N-acyl-alpha amino acid or derivatives 2 1.9 1.6 0.2
Aminobenzamide 1 0.9 0.2 0.7
Alkaloid or derivatives 1 0.9 1.6 0.7
Xanthine 1 0.9 0.6 0.3
Pyrazolopyrimidine 1 0.9 0.1 0.8
Pyrazolo[3,4-d]pyrimidine 1 0.9 0.0 0.9
Pyrazole 1 0.9 0.2 0.7
Piperidinecarboxamide 1 0.9 0.3 0.7
Benzoate ester 1 0.9 1.2 0.3
Methyl ester 1 0.9 1.5 0.5
Carboxylic acid ester 1 0.9 8.8 7.8
Delta amino acid or derivatives 1 0.9 0.1 0.8
Halopyrimidine 1 0.9 0.2 0.7
Isourea 1 0.9 0.7 0.2
Alkanolamine 1 0.9 0.5 0.5
Isoindolone 1 0.9 0.1 0.8
Isoindole 1 0.9 0.1 0.8
Amidine 1 0.9 0.5 0.4
Carboxylic acid amidine 1 0.9 0.5 0.5
Benzodioxole 1 0.9 1.7 0.7
Acetal 1 0.9 9.9 9.0
Purine 1 0.9 1.9 1.0
Imidazole 1 0.9 5.4 4.5
Naphthalene 1 0.9 2.4 1.5
1-naphthol 1 0.9 0.2 0.7
Cyclic alcohol 1 0.9 3.1 2.2
Aromatic alcohol 1 0.9 1.7 0.8
Hydroxypyridine 1 0.9 0.3 0.6
Pyridoxamine 5'-phosphate 1 0.9 0.0 0.9
Methylpyridine 1 0.9 0.4 0.6
Primary alcohol 1 0.9 9.9 9.0
Tertiary aliphatic/aromatic amine 1 0.9 1.8 0.8
Tetracene 1 0.9 0.1 0.8
Aryl ketone 1 0.9 5.0 4.0
Naphthacene 1 0.9 0.1 0.8
Dialkylarylamine 1 0.9 2.9 2.0
Fatty amide 1 0.9 0.9 0.0
Dialkyl ether 1 0.9 4.6 3.7
Oxirane 1 0.9 0.1 0.8
Indole or derivatives 1 0.9 2.0 1.1
Pyrrolidinylpyridine 1 0.9 0.3 0.7
Propargyl-type 1,3-dipolar organic compound 1 0.9 5.6 4.6
Organic 1,3-dipolar compound 1 0.9 5.6 4.6
Pyrazine 1 0.9 0.7 0.2
Aminopyrazine 1 0.9 0.0 0.9
Pteridine 1 0.9 0.1 0.8
Imidolactam 1 0.9 3.8 2.9
Anthracene 1 0.9 0.3 0.7
Hydroxy fatty acid 1 0.9 0.5 0.4
1,2-dichlorobenzene 1 0.9 0.6 0.4
Unsaturated fatty acid 1 0.9 0.4 0.5
Alpha-dipeptide 1 0.9 0.5 0.4
Cysteine or derivatives 1 0.9 0.3 0.6
Alkylthiol 1 0.9 0.1 0.8
N-acyl-alpha-amino acid 1 0.9 1.3 0.3
Delta-lactam 1 0.9 0.3 0.6
Dicarboximide 1 0.9 0.6 0.4
Piperidinedione 1 0.9 0.2 0.8
Carboxylic acid imide 1 0.9 0.3 0.7
Carboxylic acid imide, n-unsubstituted 1 0.9 0.1 0.8
Quinolizidine 1 0.9 0.2 0.8
Emetine alkaloid 1 0.9 0.1 0.8
Diarylthioether 1 0.9 0.1 0.8
Thiophenol ether 1 0.9 0.2 0.8
Hydropyrimidine 1 0.9 0.8 0.1
P-toluenesulfonamide 1 0.9 0.2 0.7
Imidazolidine 1 0.9 0.0 0.9
Thiourea 1 0.9 0.1 0.8
Penicillin 1 0.9 0.1 0.8
Azetidine 1 0.9 0.3 0.6
Hemithioaminal 1 0.9 0.3 0.6
Phenylacetamide 1 0.9 0.7 0.3
Thiazolidine 1 0.9 0.4 0.6

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 spectra Precursor Mass Parent mass Annotation Probability Overlap Score
ufz_0028.ms 108.0808 108.0808 ufz_0028 0.482 1.000
ufz_0165.ms 189.9821 189.9821 ufz_0165 0.478 1.000
ipb_0132.ms 138.0913 138.0913 ipb_0132 0.453 1.000
ufz_0090.ms 122.0964 122.0964 ufz_0090 0.431 1.000
washington_0765.ms 175.1230 175.1230 washington_0765 0.417 1.000
ufz_0241.ms 171.1856 171.1856 ufz_0241 0.415 1.000
ufz_0243.ms 137.0709 137.0709 ufz_0243 0.405 1.000
ufz_0059.ms 176.0682 176.0682 ufz_0059 0.404 1.000
ufz_0117.ms 176.0682 176.0682 ufz_0117 0.384 1.000
ufz_0056.ms 171.1856 171.1856 ufz_0056 0.372 1.000
ufz_0114.ms 171.1856 171.1856 ufz_0114 0.371 1.000
eawag_0490.ms 152.1434 152.1434 eawag_0490 0.362 1.000
washington_0814.ms 267.1492 267.1492 washington_0814 0.334 1.000
metabolights_0003.ms 145.1699 145.1699 metabolights_0003 0.333 1.000
riken_0530.ms 104.0711 104.0711 riken_0530 0.332 1.000
riken_0695.ms 153.0412 153.0412 riken_0695 0.325 1.000
mpi_0014.ms 180.1019 180.1019 mpi_0014 0.322 1.000
eawag_0515.ms 129.1022 129.1022 eawag_0515 0.311 1.000
mpi_0077.ms 150.0583 150.0583 mpi_0077 0.306 1.000
eawag_0008.ms 189.9821 189.9821 eawag_0008 0.301 1.000
eawag_0036.ms 216.0325 216.0325 eawag_0036 0.295 1.000
riken_0625.ms 118.0868 118.0868 riken_0625 0.284 1.000
riken_0521.ms 138.0919 138.0919 riken_0521 0.279 1.000
eawag_0510.ms 180.1747 180.1747 eawag_0510 0.268 1.000
eawag_0607.ms 154.0863 154.0863 eawag_0607 0.257 1.000
mpi_0044.ms 182.0812 182.0812 mpi_0044 0.252 0.998
washington_0731.ms 221.0921 221.0921 washington_0731 0.248 1.000
eawag_0233.ms 297.9718 297.9718 eawag_0233 0.231 1.000
ufz_0044.ms 185.1073 185.1073 ufz_0044 0.218 1.000
eawag_0636.ms 180.1747 180.1747 eawag_0636 0.213 1.000
eawag_0225.ms 131.0251 131.0251 eawag_0225 0.212 1.000
washington_0710.ms 205.0972 205.0972 washington_0710 0.207 1.000
washington_0917.ms 223.0878 223.0878 washington_0917 0.195 1.000
ufz_0253.ms 122.0964 122.0964 ufz_0253 0.184 1.000
ipb_0033.ms 147.0764 147.0764 ipb_0033 0.183 1.000
ufz_0045.ms 109.0760 109.0760 ufz_0045 0.182 1.000
washington_0769.ms 175.1230 175.1230 washington_0769 0.180 1.000
ufz_0038.ms 108.0808 108.0808 ufz_0038 0.177 1.000
washington_0666.ms 176.1030 176.1030 washington_0666 0.175 1.000
ufz_0195.ms 204.1131 204.1131 ufz_0195 0.174 0.997
ufz_0024.ms 94.0651 94.0651 ufz_0024 0.171 1.000
ufz_0223.ms 253.0972 253.0972 ufz_0223 0.169 1.000
eawag_0497.ms 339.0201 339.0201 eawag_0497 0.168 1.000
riken_0484.ms 147.0769 147.0769 riken_0484 0.167 1.000
ufz_0095.ms 108.0808 108.0808 ufz_0095 0.163 1.000
fiocruz_0077.ms 341.1972 341.1972 fiocruz_0077 0.158 1.000
riken_0518.ms 127.0507 127.0507 riken_0518 0.157 1.000
eawag_0801.ms 180.1019 180.1019 eawag_0801 0.146 1.000
ufz_0109.ms 136.0618 136.0618 ufz_0109 0.145 1.000
eawag_0378.ms 271.0415 271.0415 eawag_0378 0.145 1.000
metabolights_0033.ms 152.0567 152.0567 metabolights_0033 0.142 1.000
ipb_0036.ms 154.0863 154.0863 ipb_0036 0.141 1.000
ufz_0051.ms 136.0618 136.0618 ufz_0051 0.140 1.000
eawag_0768.ms 445.1605 445.1605 eawag_0768 0.138 1.000
riken_0730.ms 176.1035 176.1035 riken_0730 0.138 1.000
metabolights_0022.ms 176.1030 176.1030 metabolights_0022 0.137 1.000
metabolights_0036.ms 147.1128 147.1128 metabolights_0036 0.132 1.000
riken_0416.ms 169.0977 169.0977 riken_0416 0.132 1.000
eawag_0547.ms 458.1922 458.1922 eawag_0547 0.123 1.000
ipb_0035.ms 138.0913 138.0913 ipb_0035 0.119 1.000
eawag_0316.ms 136.1121 136.1121 eawag_0316 0.119 1.000
riken_0487.ms 147.1133 147.1133 riken_0487 0.118 1.000
eawag_0576.ms 191.9881 191.9881 eawag_0576 0.116 1.000
riken_0748.ms 164.0745 164.0745 riken_0748 0.115 1.000
eawag_0224.ms 171.1128 171.1128 eawag_0224 0.114 1.000
riken_0699.ms 118.0616 118.0616 riken_0699 0.114 1.000
eawag_0214.ms 253.0972 253.0972 eawag_0214 0.113 1.000
eawag_0401.ms 415.1451 415.1451 eawag_0401 0.112 1.000
env_004.ms 122.0964 122.0964 env_004 0.107 1.000
riken_0620.ms 147.1133 147.1133 riken_0620 0.107 1.000
ipb_0024.ms 147.1128 147.1128 ipb_0024 0.107 1.000
riken_0591.ms 219.1133 219.1133 riken_0591 0.106 1.000
ipb_0127.ms 180.1019 180.1019 ipb_0127 0.099 1.000
fiocruz_0079.ms 260.1757 260.1757 fiocruz_0079 0.095 1.000
mpi_0022.ms 288.1230 288.1230 mpi_0022 0.093 1.000
riken_0606.ms 131.1296 131.1296 riken_0606 0.087 1.000
eawag_0390.ms 260.1757 260.1757 eawag_0390 0.086 1.000
eawag_0590.ms 149.1073 149.1073 eawag_0590 0.085 0.993
eawag_0487.ms 130.0411 130.0411 eawag_0487 0.085 1.000
eawag_0451.ms 143.0815 143.0815 eawag_0451 0.083 1.000
eawag_0570.ms 103.0614 103.0614 eawag_0570 0.080 1.000
ipb_0131.ms 205.0972 205.0972 ipb_0131 0.078 1.000
ipb_0027.ms 150.0583 150.0583 ipb_0027 0.076 1.000
ufz_0102.ms 185.1073 185.1073 ufz_0102 0.073 1.000
eawag_0734.ms 254.1149 254.1149 eawag_0734 0.073 1.000
ufz_0047.ms 194.0964 194.0964 ufz_0047 0.073 1.000
riken_0592.ms 196.0973 196.0973 riken_0592 0.073 1.000
eawag_0722.ms 292.0654 292.0654 eawag_0722 0.072 1.000
eawag_0213.ms 204.1131 204.1131 eawag_0213 0.070 0.998
eawag_0698.ms 158.0270 158.0270 eawag_0698 0.069 1.000
eawag_0724.ms 130.0863 130.0863 eawag_0724 0.068 1.000
ufz_0232.ms 130.1087 130.1087 ufz_0232 0.064 1.000
riken_0671.ms 179.0490 179.0490 riken_0671 0.063 1.000
washington_0439.ms 282.1700 282.1700 washington_0439 0.062 1.000
mpi_0016.ms 481.3061 481.3061 mpi_0016 0.062 1.000
ufz_0250.ms 217.0794 217.0794 ufz_0250 0.062 1.000
mpi_0056.ms 175.1190 175.1190 mpi_0056 0.062 1.000
metabolights_0025.ms 112.0505 112.0505 metabolights_0025 0.062 1.000
eawag_0718.ms 172.0427 172.0427 eawag_0718 0.060 1.000
washington_0916.ms 142.0975 142.0975 washington_0916 0.059 1.000
riken_0587.ms 164.0745 164.0745 riken_0587 0.057 1.000
ipb_0020.ms 182.0812 182.0812 ipb_0020 0.055 1.000
ipb_0067.ms 177.1022 177.1022 ipb_0067 0.055 1.000
eawag_0666.ms 204.0995 204.0995 eawag_0666 0.054 1.000
eawag_0123.ms 103.0324 103.0324 eawag_0123 0.053 1.000
eawag_0454.ms 366.1118 366.1118 eawag_0454 0.052 0.998

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.