Molecules in the Library

Name Sum Formula Exact Mass Pubchem ID Spectra Count Tags [M-H]- [M+Cl]- [M-H2O-H]- [M+CH2O2-H]- [M-H2O+H]+ [M+H]+ [M+Na]+ [M+NH4]+ [M+CH3OH+H]+ [M+K]+
BUTANAL C4H8O 72.05751 261 2 - 71.05024 107.02692 53.03967 None 55.05423 73.06479 95.04674 90.09134 105.09101 111.02067
Glycine C2H5NO2 75.03203 5257127 8 - 74.02475 110.00143 56.01419 None 58.02874 76.03930 98.02125 93.06585 108.06552 113.99519
CYCLOPENTANONE C5H8O 84.05751 8452 1 - 83.05024 119.02692 65.03967 None 67.05423 85.06479 107.04674 102.09134 117.09101 123.02067
DIACETYL C4H6O2 86.03678 650 1 - 85.02950 121.00618 67.01894 None 69.03349 87.04406 109.02600 104.07060 119.07027 124.99994
2-METHYLPROPANAL OXIME C4H9NO 87.06841 5324282 1 - 86.06114 122.03782 68.05057 None 70.06513 88.07569 110.05763 105.10224 120.10191 126.03157
PYRUVATE C3H4O3 88.01604 1060 2 - 87.00877 122.98545 68.99820 None 71.01276 89.02332 111.00526 106.04987 121.04954 126.97920
2-METHYLPROPANOATE C4H8O2 88.05243 6590 1 - 87.04515 123.02183 69.03459 None 71.04914 89.05971 111.04165 106.08626 121.08592 127.01559
ACETOIN C4H8O2 88.05243 179 2 - 87.04515 123.02183 69.03459 None 71.04914 89.05971 111.04165 106.08626 121.08592 127.01559
SARCOSINE C3H7NO2 89.04768 1088 3 - 88.04040 124.01708 70.02984 None 72.04439 90.05495 112.03690 107.08150 122.08117 128.01084
D-ALANINE C3H7NO2 89.04768 71080 3 - 88.04040 124.01708 70.02984 None 72.04439 90.05495 112.03690 107.08150 122.08117 128.01084
L-ALANINE C3H7NO2 89.04768 5950 9 - 88.04040 124.01708 70.02984 None 72.04439 90.05495 112.03690 107.08150 122.08117 128.01084
(S)-LACTATE C3H6O3 90.03169 107689 1 - 89.02442 125.00110 71.01385 None 73.02841 91.03897 113.02091 108.06552 123.06519 128.99485
ANILINE C6H7N 93.05785 6115 3 - 92.05057 128.02725 -1.00000 None -1.00000 94.06513 116.04707 111.09167 126.09134 132.02101
2-HYDROXYPYRIDINE C5H5NO 95.03711 8871 2 - 94.02984 130.00652 76.01927 None 78.03383 96.04439 118.02633 113.07094 128.07060 134.00027
5-VALEROLACTONE C5H8O2 100.05243 10953 5 - 99.04515 135.02183 81.03459 None 83.04914 101.05971 123.04165 118.08626 133.08592 139.01559
1-AMINOCYCLOPROPANE-1-CARBOXYLATE C4H7NO2 101.04768 535 2 - 100.04040 136.01708 82.02984 None 84.04439 102.05495 124.03690 119.08150 134.08117 140.01084
SUCCINATE SEMIALDEHYDE C4H6O3 102.03169 1112 1 - 101.02442 137.00110 83.01385 None 85.02841 103.03897 125.02091 120.06552 135.06519 140.99485
3-AMINOISOBUTANOATE C4H9NO2 103.06333 64956 1 - 102.05605 138.03273 84.04549 None 86.06004 104.07060 126.05255 121.09715 136.09682 142.02649
2-AMINO-2-METHYLPROPANOATE C4H9NO2 103.06333 6119 5 - 102.05605 138.03273 84.04549 None 86.06004 104.07060 126.05255 121.09715 136.09682 142.02649
4-AMINOBUTANOATE C4H9NO2 103.06333 119 3 - 102.05605 138.03273 84.04549 None 86.06004 104.07060 126.05255 121.09715 136.09682 142.02649
HYDROXYPYRUVATE C3H4O4 104.01096 964 1 - 103.00368 138.98036 84.99312 None 87.00767 105.01824 127.00018 122.04478 137.04445 142.97412
2-HYDROXYBUTYRIC ACID C4H8O3 104.04734 440864 2 - 103.04007 139.01675 85.02950 None 87.04406 105.05462 127.03656 122.08117 137.08084 143.01050
ALPHA-HYDROXYISOBUTYRIC ACID C4H8O3 104.04734 11671 1 - 103.04007 139.01675 85.02950 None 87.04406 105.05462 127.03656 122.08117 137.08084 143.01050
3-HYDROXYBUTANOIC ACID C4H8O3 104.04734 92135 3 - 103.04007 139.01675 85.02950 None 87.04406 105.05462 127.03656 122.08117 137.08084 143.01050
L-2,3-DIAMINOPROPIONIC ACID C3H8N2O2 104.05858 97328 1 - 103.05130 139.02798 85.04074 None 87.05529 105.06585 127.04780 122.09240 137.09207 143.02174
435 molecule(s) with at least one fragmentation spectrum