Molecules in the Library

Name Sum Formula Exact Mass Pubchem ID Spectra Count Tags [M-H]- [M+Cl]- [M-H2O-H]- [M-H2O+H]+ [M+H]+ [M+Na]+ [M+NH4]+ [M+CH3OH+H]+ [M+K]+
ACETALDEHYDE C2H4O 44.02621475 177 0 - 43.018938299909244 78.99561602990923 25.00837360990924 27.02292652009076 45.03349120009076 67.01543545009076 62.060040300090755 77.05970595009076 82.98937266009077
FORMAMIDE CH3NO 45.02146372 713 0 - 44.01418725990924 79.99086499990923 26.00362257990924 28.01817548009076 46.02874017009076 68.01068442009077 63.05528926009076 78.05495492009076 83.98462163009077
FORMATE CH2O2 46.0054793 284 0 - 44.99820284990924 80.97488057990924 -1.0 29.00219107009076 47.012755760090755 68.99470000009076 64.03930485009076 79.03897050009077 84.96863721009076
PROPANAL C3H6O 58.04186481 527 0 - 57.03458835990924 93.01126608990924 39.02402367990924 41.038576580090755 59.04914126009076 81.03108551009076 76.07569036009076 91.07535601009076 97.00502272009076
TRIMETHYLAMINE C3H9N 59.07349929 1146 0 - 58.066222839909244 94.04290056990924 -1.0 -1.0 60.08077574009076 82.06271999009077 77.10732484009077 92.10699049009077 98.03665720009076
ETHANOLAMINE C2H7NO 61.05276384 700 0 - 60.04548738990924 96.02216511990923 42.034922709909246 44.04947561009076 62.060040300090755 84.04198454009077 79.08658939009077 94.08625504009076 100.01592175009077
DIMETHYL SULFIDE C2H6S 62.01902136 1068 0 - 61.01174490990924 96.98842263990923 -1.0 -1.0 63.02629781009076 85.00824206009077 80.05284691009076 95.05251256009076 100.98217927009077
PYRAZOLE C3H3N2 67.0296231 1048 0 - 66.02234663990923 101.99902437990923 -1.0 -1.0 68.03689955009077 90.01884380009076 85.06344864009077 100.06311430009076 105.99278101009077
PROPYNOATE C3H2O2 70.0054793 10110 0 - 68.99820284990923 104.97488057990924 -1.0 53.00219107009076 71.01275576009077 92.99470000009076 88.03930485009076 103.03897050009077 108.96863721009076
PROPENOATE C3H4O2 72.02112937 6581 0 - 71.01385291990924 106.99053064990923 53.003288229909245 55.01784114009076 73.02840582009077 95.01035007009077 90.05495492009076 105.05462057009076 110.98428728009077
PYRUVIC ALDEHYDE C3H4O2 72.02112937 880 0 - 71.01385291990924 106.99053064990923 53.003288229909245 55.01784114009076 73.02840582009077 95.01035007009077 90.05495492009076 105.05462057009076 110.98428728009077
BUTANAL C4H8O 72.05751488 261 2 - 71.05023841990923 107.02691615990923 53.03967373990924 55.05422664009076 73.06479133009077 95.04673558009077 90.09134042009076 105.09100608009076 111.02067279009077
METHYLGUANIDINE C2H7N3 73.06399722 10111 0 - 72.05672076990923 108.03339849990924 -1.0 -1.0 74.07127368009077 96.05321792009076 91.09782277009076 106.09748842009077 112.02715513009076
PROPIONATE C3H6O2 74.03677943 1032 0 - 73.02950297990924 109.00618070990923 55.018938299909244 57.03349120009076 75.04405588009077 97.02600013009076 92.07060498009076 107.07027063009076 112.99993734009077
1,3-DIAMINOPROPANE C3H10N2 74.08439832 428 0 - 73.07712186990923 109.05379959990924 -1.0 -1.0 75.09167477009076 97.07361902009076 92.11822387009076 107.11788952009077 113.04755623009076
Glycine C2H5NO2 75.0320284 5257127 8 - 74.02475194990923 110.00142967990924 56.01418725990924 58.02874017009076 76.03930485009076 98.02124910009077 93.06585395009077 108.06551960009077 113.99518631009076
GLYCINE C2H5NO2 75.0320284 750 0 - 74.02475194990923 110.00142967990924 56.01418725990924 58.02874017009076 76.03930485009076 98.02124910009077 93.06585395009077 108.06551960009077 113.99518631009076
THIOACETATE C2H4OS 75.99828592 10484 0 - 74.99100946990923 110.96768719990924 56.98044477990924 58.994997690090756 77.00556237009076 98.98750662009077 94.03211147009077 109.03177712009077 114.96144383009076
THIOUREA CH4N2S 76.0095193 2723790 0 - 75.00224284990924 110.97892057990923 -1.0 -1.0 77.01679575009076 98.99874000009076 94.04334485009076 109.04301050009076 114.97267721009077
GLYCOLATE C2H4O3 76.01604399 757 0 - 75.00876753990923 110.98544526990923 56.99820284990924 59.012755760090755 77.02332044009077 99.00526469009077 94.04986954009077 109.04953519009077 114.97920190009077
2-METHOXYETHANOL C3H8O2 76.0524295 8019 0 - 75.04515303990924 111.02183077990924 57.03458835990924 59.04914126009076 77.05970595009076 99.04165020009077 94.08625504009076 109.08592070009077 115.01558741009076
CYSTEAMINE C2H7NS 77.02992039 6058 0 - 76.02264393990923 111.99932166990924 -1.0 -1.0 78.03719685009077 100.01914109009077 95.06374594009077 110.06341159009077 115.99307830009076
PYRIMIDINE C4H4N2 80.03744813 9260 0 - 79.03017167990923 115.00684940990924 -1.0 -1.0 81.04472458009076 103.02666883009077 98.07127368009077 113.07093933009077 119.00060604009076
CYCLOPENTANONE C5H8O 84.05751488 8452 1 - 83.05023841990923 119.02691615990923 65.03967373990923 67.05422664009076 85.06479133009077 107.04673558009077 102.09134042009076 117.09100608009076 123.02067279009077
DIACETYL C4H6O2 86.03677943 650 1 - 85.02950297990924 121.00618070990923 67.01893829990924 69.03349120009077 87.04405588009077 109.02600013009076 104.07060498009076 119.07027063009076 124.99993734009077
439 molecule(s) with at least one fragmentation spectrum