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]+
(2-AMINOETHYL)PHOSPHONATE C2H8NO3P 125.02418012 339 1 - 124.01690365990923 159.99358139990923 106.00633897990923 108.02089188009076 126.03145657009077 148.01340082009077 143.05800566009077 158.05767132009078 163.98733803009077
(2R,3R)-(-)-2,3-BUTANEDIOL C4H10O2 90.06807956 225936 0 - 89.06080310990923 125.03748083990924 71.05023841990923 73.06479133009077 91.07535601009076 113.05730026009077 108.10190511009077 123.10157076009077 129.03123747009076
(R)-MALATE C4H6O5 134.02152329 92824 0 - 133.01424683990925 168.99092456990923 115.00368215990923 117.01823506009076 135.02879974009076 157.01074399009076 152.05534884009077 167.05501449009077 172.98468120009076
(R,R)-TARTARIC ACID C4H6O6 150.01643791 444305 1 - 149.00916145990922 184.98583918990923 130.99859677990924 133.01314968009078 151.02371436009076 173.00565861009076 168.05026346009078 183.04992911009077 188.97959582009076
(S)-1-PHENYLETHANOL C8H10O 122.07316494 443135 0 - 121.06588848990924 157.04256621990925 103.05532379990923 105.06987671009077 123.08044139009077 145.06238564009075 140.10699049009077 155.10665614009076 161.03632285009076
(S)-DIHYDROOROTATE C5H6N2O4 158.03275667 439216 0 - 157.02548021990924 193.00215794990925 139.01491553990923 141.02946844009077 159.04003312009075 181.02197737009075 176.06658222009077 191.06624787009076 196.99591458009075
(S)-LACTATE C3H6O3 90.03169405 107689 1 - 89.02441759990924 125.00109532990923 71.01385291990924 73.02840582009077 91.03897050009077 113.02091475009077 108.06551960009077 123.06518525009076 128.99485196009076
(S)-MALATE C4H6O5 134.02152329 222656 2 - 133.01424683990925 168.99092456990923 115.00368215990923 117.01823506009076 135.02879974009076 157.01074399009076 152.05534884009077 167.05501449009077 172.98468120009076
(S)-NICOTINE C10H14N2 162.11569845 89594 0 - 161.10842199990924 197.08509972990925 -1.0 -1.0 163.12297490009075 185.10491915009075 180.14952400009076 195.14918965009076 201.07885636009075
(S,S)-TARTARIC ACID C4H6O6 150.01643791 439655 1 - 149.00916145990922 184.98583918990923 130.99859677990924 133.01314968009078 151.02371436009076 173.00565861009076 168.05026346009078 183.04992911009077 188.97959582009076
1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE C28H56NO8P 565.37435475 16219892 4 - 564.3670782999093 600.3437560299093 546.3565136199093 548.3710665200907 566.3816312000907 588.3635754500907 583.4081803000907 598.4078459500907 604.3375126600907
1,2-Dierucoyl-sn-glycero-3-phosphocholine C52H100NO8P 897.71865616 24779126 3 - 896.7113797099092 932.6880574399092 878.7008150199092 880.7153679300908 898.7259326100907 920.7078768600908 915.7524817100907 930.7521473600907 936.6818140700907
1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine C49H94NO8P 855.67170597 71311796 7 - 854.6644295199093 890.6411072499093 836.6538648299093 838.6684177400907 856.6789824200907 878.6609266700907 873.7055315200907 888.7051971700907 894.6348638800907
1,2-Dioleoyl-rac-glycerol C39H72O5 620.5379754 9543716 0 - 619.5306989499093 655.5073766799093 601.5201342699092 603.5346871700907 621.5452518600907 643.5271961000907 638.5718009500907 653.5714666000907 659.5011333100907
1,2-DIPALMITOYL-RAC-GLYCERO-3-PHOSPHOETHANOLAMINE C37H74NO8P 691.51520533 65109 0 - 690.5079288799093 726.4846066099093 672.4973641899093 674.5119171000907 692.5224817800907 714.5044260300907 709.5490308800908 724.5486965300908 730.4783632400907
1,2-Dipalmitoyl-sn-glycerol C35H68O5 568.50667528 644078 0 - 567.4993988199093 603.4760765599093 549.4888341399093 551.5033870400907 569.5139517300908 591.4958959800907 586.5405008200908 601.5401664800908 607.4698331900908
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
1,3-Diolein C39H72O5 620.5379754 5497165 0 - 619.5306989499093 655.5073766799093 601.5201342699092 603.5346871700907 621.5452518600907 643.5271961000907 638.5718009500907 653.5714666000907 659.5011333100907
1-AMINOCYCLOPROPANE-1-CARBOXYLATE C4H7NO2 101.04767846 535 2 - 100.04040200990923 136.01707973990924 82.02983732990924 84.04439023009077 102.05495492009076 124.03689916009077 119.08150401009077 134.08116966009075 140.01083637009077
1-HYDROXY-2-NAPHTHOATE C11H8O3 188.04734412 6844 0 - 187.04006765990923 223.01674539990924 169.02950297990924 171.04405588009075 189.05462057009078 211.03656482009077 206.08116966009075 221.08083532009076 227.01050203009078
1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE C10H13NO2 179.09462866 91588 1 - 178.08735219990925 214.06402993990923 160.07678751990923 162.09134042009077 180.10190511009077 202.08384936009077 197.12845420009077 212.12811986009078 218.05778657009077
1-METHYLADENOSINE C11H15N5O4 281.11240396 27476 2 - 280.10512750990927 316.0818052399093 262.09456281990924 264.10911573009076 282.1196804100907 304.10162466009075 299.14622951009073 314.14589516009073 320.0755618700907
1-METHYLNICOTINAMIDE C7H9N2O 137.07148791 457 0 - 136.06421145990925 172.04088918990922 118.05364676990924 120.06819968009077 138.07876436009076 160.06070861009076 155.10531346009077 170.10497911009077 176.03464582009076
1-NAPHTHYLAMINE C10H9N 143.07349929 8640 0 - 142.06622283990924 178.04290056990922 -1.0 -1.0 144.08077574009076 166.06271999009076 161.10732484009077 176.10699049009077 182.03665720009076
1-OLEOYL-RAC-GLYCEROL C21H40O4 356.29265976 5283468 0 - 355.28538330990926 391.26206103990927 337.27481861990924 339.28937153009076 357.2999362100907 379.28188046009075 374.32648531009073 389.32615096009073 395.2558176700907
439 molecule(s) with at least one fragmentation spectrum