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 - 43.0189382999 78.9956160299 25.0083736099 27.0229265201 45.0334912001 67.0154354501 62.0600403001 77.0597059501 82.9893726601
FORMAMIDE CH3NO 45.02146372 713 0 - 44.0141872599 79.9908649999 26.0036225799 28.0181754801 46.0287401701 68.0106844201 63.0552892601 78.0549549201 83.9846216301
FORMATE CH2O2 46.0054793 284 0 - 44.9982028499 80.9748805799 -1.0 29.0021910701 47.0127557601 68.9947000001 64.0393048501 79.0389705001 84.9686372101
PROPANAL C3H6O 58.04186481 527 0 - 57.0345883599 93.0112660899 39.0240236799 41.0385765801 59.0491412601 81.0310855101 76.0756903601 91.0753560101 97.0050227201
TRIMETHYLAMINE C3H9N 59.07349929 1146 0 - 58.0662228399 94.0429005699 -1.0 -1.0 60.0807757401 82.0627199901 77.1073248401 92.1069904901 98.0366572001
ETHANOLAMINE C2H7NO 61.05276384 700 0 - 60.0454873899 96.0221651199 42.0349227099 44.0494756101 62.0600403001 84.0419845401 79.0865893901 94.0862550401 100.01592175
DIMETHYL SULFIDE C2H6S 62.01902136 1068 0 - 61.0117449099 96.9884226399 -1.0 -1.0 63.0262978101 85.0082420601 80.0528469101 95.0525125601 100.98217927
PYRAZOLE C3H3N2 67.0296231 1048 0 - 66.0223466399 101.99902438 -1.0 -1.0 68.0368995501 90.0188438001 85.0634486401 100.0631143 105.99278101
PROPYNOATE C3H2O2 70.0054793 10110 0 - 68.9982028499 104.97488058 -1.0 53.0021910701 71.0127557601 92.9947000001 88.0393048501 103.0389705 108.96863721
PROPENOATE C3H4O2 72.02112937 6581 0 - 71.0138529199 106.99053065 53.0032882299 55.0178411401 73.0284058201 95.0103500701 90.0549549201 105.05462057 110.98428728
PYRUVIC ALDEHYDE C3H4O2 72.02112937 880 0 - 71.0138529199 106.99053065 53.0032882299 55.0178411401 73.0284058201 95.0103500701 90.0549549201 105.05462057 110.98428728
BUTANAL C4H8O 72.05751488 261 2 - 71.0502384199 107.02691616 53.0396737399 55.0542266401 73.0647913301 95.0467355801 90.0913404201 105.09100608 111.02067279
METHYLGUANIDINE C2H7N3 73.06399722 10111 0 - 72.0567207699 108.0333985 -1.0 -1.0 74.0712736801 96.0532179201 91.0978227701 106.09748842 112.02715513
PROPIONATE C3H6O2 74.03677943 1032 0 - 73.0295029799 109.00618071 55.0189382999 57.0334912001 75.0440558801 97.0260001301 92.0706049801 107.07027063 112.99993734
1,3-DIAMINOPROPANE C3H10N2 74.08439832 428 0 - 73.0771218699 109.0537996 -1.0 -1.0 75.0916747701 97.0736190201 92.1182238701 107.11788952 113.04755623
Glycine C2H5NO2 75.0320284 5257127 8 - 74.0247519499 110.00142968 56.0141872599 58.0287401701 76.0393048501 98.0212491001 93.0658539501 108.0655196 113.99518631
GLYCINE C2H5NO2 75.0320284 750 0 - 74.0247519499 110.00142968 56.0141872599 58.0287401701 76.0393048501 98.0212491001 93.0658539501 108.0655196 113.99518631
THIOACETATE C2H4OS 75.99828592 10484 0 - 74.9910094699 110.9676872 56.9804447799 58.9949976901 77.0055623701 98.9875066201 94.0321114701 109.03177712 114.96144383
THIOUREA CH4N2S 76.0095193 2723790 0 - 75.0022428499 110.97892058 -1.0 -1.0 77.0167957501 98.9987400001 94.0433448501 109.0430105 114.97267721
GLYCOLATE C2H4O3 76.01604399 757 0 - 75.0087675399 110.98544527 56.9982028499 59.0127557601 77.0233204401 99.0052646901 94.0498695401 109.04953519 114.9792019
2-METHOXYETHANOL C3H8O2 76.0524295 8019 0 - 75.0451530399 111.02183078 57.0345883599 59.0491412601 77.0597059501 99.0416502001 94.0862550401 109.0859207 115.01558741
CYSTEAMINE C2H7NS 77.02992039 6058 0 - 76.0226439399 111.99932167 -1.0 -1.0 78.0371968501 100.01914109 95.0637459401 110.06341159 115.9930783
PYRIMIDINE C4H4N2 80.03744813 9260 0 - 79.0301716799 115.00684941 -1.0 -1.0 81.0447245801 103.02666883 98.0712736801 113.07093933 119.00060604
CYCLOPENTANONE C5H8O 84.05751488 8452 1 - 83.0502384199 119.02691616 65.0396737399 67.0542266401 85.0647913301 107.04673558 102.09134042 117.09100608 123.02067279
DIACETYL C4H6O2 86.03677943 650 1 - 85.0295029799 121.00618071 67.0189382999 69.0334912001 87.0440558801 109.02600013 104.07060498 119.07027063 124.99993734
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  • 25 of 743 molecules
439 molecule(s) with at least one fragmentation spectrum