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]+
CITRATE C6H8O7 192.0270026 311 6 Protocol/HILIC/01 191.01972614 226.99640388 173.00916146 175.02371436 193.03427905 215.0162233 210.06082814 225.0604938 230.99016051
Triacetin (C2:0) C9H14O6 218.07903817 5541 8 - 217.07176172 253.04843945 199.06119703 201.07574994 219.08631462 241.06825887 236.11286372 251.11252937 257.04219608
Tributyrin (C4:0) C15H26O6 302.17293855 6050 9 - 301.1656621 337.14233983 283.15509742 285.16965032 303.180215 325.16215925 320.2067641 335.20642975 341.13609646
Tricaprylin (C8:0) C27H50O6 470.36073932 10850 18 - 469.35346287 505.3301406 451.34289818 453.35745109 471.36801577 493.34996002 488.39456487 503.39423052 509.32389723
Tricaproin (C6:0) C21H38O6 386.26683894 12131 9 - 385.25956248 421.23624022 367.2489978 369.2635507 387.27411539 409.25605964 404.30066448 419.30033014 425.22999685
Tricaprin (C10:0) C33H62O6 554.4546397 69310 18 - 553.44736325 589.42404098 535.43679857 537.45135147 555.46191616 577.4438604 572.48846525 587.4881309 593.41779761
Glyceryl tridodecanoate C39H74O6 638.54854009 10851 3 - 637.54126364 673.51794137 619.53069895 621.54525186 639.55581654 661.53776079 656.58236564 671.58203129 677.511698
Tripalmitin C51H98O6 806.73634086 11147 7 - 805.7290644 841.70574214 787.71849972 789.73305262 807.74361731 829.72556156 824.7701664 839.76983206 845.69949877
Glyceryl trimyristate C45H86O6 722.64244047 11148 9 - 721.63516402 757.61184175 703.62459934 705.63915224 723.64971692 745.63166117 740.67626602 755.67593167 761.60559838
D-Sphingosine C18H37NO2 299.28242942 5353955 9 - 298.27515297 334.2518307 280.26458829 282.27914119 300.28970588 322.27165012 317.31625497 332.31592062 338.24558733
1,2-Dierucoyl-sn-glycero-3-phosphocholine C52H100NO8P 897.71865616 24779126 3 - 896.71137971 932.68805744 878.70081502 880.71536793 898.72593261 920.70787686 915.75248171 930.75214736 936.68181407
Cholesteryl acetate C29H48O2 428.36543078 6427285 0 - 427.35815432 463.33483206 409.34758964 411.36214254 429.37270723 451.35465148 446.39925632 461.39892198 467.32858869
4-Cholesten-3-one C27H44O 384.33921603 91477 6 - 383.33193958 419.30861731 365.32137489 367.3359278 385.34649248 407.32843673 402.37304158 417.37270723 423.30237394
DPPI(4,5)P2 C41H78O19P3 967.43501919 0 - 966.42774273 1002.40441808 948.41717805 950.43173095 968.44229564 990.42423989 985.46884473 1000.46851039 1006.39817659
2,5-Dihydroxybenzoic acid C7H6O4 154.02660867 3469 1 - 153.01933222 188.99600995 135.00876754 137.02332044 155.03388512 177.01582937 172.06043422 187.06009987 192.98976658
Glyceryl trioleate C57H104O6 884.78329105 5497163 7 - 883.7760146 919.75269233 865.76544991 867.78000282 885.7905675 907.77251175 902.8171166 917.81678225 923.74644896
1,3-Diolein C39H72O5 620.5379754 5497165 0 - 619.53069895 655.50737668 601.52013427 603.53468717 621.54525186 643.5271961 638.57180095 653.5714666 659.50113331
1,2-Dioleoyl-rac-glycerol C39H72O5 620.5379754 9543716 0 - 619.53069895 655.50737668 601.52013427 603.53468717 621.54525186 643.5271961 638.57180095 653.5714666 659.50113331
Monoolein C21H40O4 356.29265976 16081932 0 - 355.28538331 391.26206104 337.27481862 339.28937153 357.29993621 379.28188046 374.32648531 389.32615096 395.25581767
1,2-Dierucoyl-sn-glycero-3-phosphoethanolamine C49H94NO8P 855.67170597 71311796 7 - 854.66442952 890.64110725 836.65386483 838.66841774 856.67898242 878.66092667 873.70553152 888.70519717 894.63486388
Adenosine monophosphate C10H14N5O7P 347.06308479 6083 12 - 346.05580834 382.03248607 328.04524365 330.05979656 348.07036124 370.05230549 365.09691034 380.09657599 386.0262427
Acetyl coA C23H38N7O17P3S 809.12577493 444493 4 - 808.11849847 844.09517621 790.10793379 792.12248669 810.13305138 832.11499563 827.15960047 842.15926613 848.08893284
Adenosine triphosphate C10H16N5O13P3 506.99574657 5957 2 - 505.98847012 541.96514785 487.97790544 489.99245834 508.00302302 529.98496727 525.02957212 540.02923777 545.95890448
Adenosine diphosphate C10H15N5O10P2 427.02941568 6022 14 - 426.02213923 461.99881696 408.01157454 410.02612745 428.03669213 450.01863638 445.06324123 460.06290688 465.99257359
Arabinose C5H10O5 150.05282342 66308 9 - 149.04554697 185.0222247 131.03498228 133.04953519 151.06009987 173.04204412 168.08664897 183.08631462 189.01598133
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  • 25 of 743 molecules
439 molecule(s) with at least one fragmentation spectrum