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]+
Tricaprin (C10:0) C33H62O6 554.45464 69310 18 - 553.44736 589.42404 535.43680 None 537.45135 555.46192 577.44386 572.48847 587.48813 593.41780
Tricaprylin (C8:0) C27H50O6 470.36074 10850 18 - 469.35346 505.33014 451.34290 None 453.35745 471.36802 493.34996 488.39456 503.39423 509.32390
INOSINE 5'-TRIPHOSPHATE C10H15N4O14P3 507.97976 8583 12 - 506.97249 542.94916 488.96192 None 490.97647 508.98704 530.96898 526.01359 541.01325 546.94292
L-HISTIDINE C6H9N3O2 155.06948 6274 12 - 154.06220 190.03888 136.05164 None 138.06619 156.07675 178.05870 173.10330 188.10297 194.03263
Adenosine diphosphate C10H15N5O10P2 427.02942 6022 11 - 426.02214 461.99882 408.01157 None 410.02613 428.03669 450.01864 445.06324 460.06291 465.99257
O-ACETYL-L-SERINE C5H9NO4 147.05316 99478 10 - 146.04588 182.02256 128.03532 None 130.04987 148.06043 170.04238 165.08698 180.08665 186.01632
POPC, Phosphatidylcholine(16:0/18:1) C42H82NO8P 759.57781 5497103 10 - 758.57053 794.54721 740.55996 None 742.57452 760.58508 782.56703 777.61163 792.61130 798.54096
Adenosine monophosphate C10H14N5O7P 347.06308 6083 9 - 346.05581 382.03249 328.04524 None 330.05980 348.07036 370.05231 365.09691 380.09658 386.02624
Arabinose C5H10O5 150.05282 66308 9 - 149.04555 185.02222 131.03498 None 133.04954 151.06010 173.04204 168.08665 183.08631 189.01598
D-Sphingosine C18H37NO2 299.28243 5353955 9 - 298.27515 334.25183 280.26459 None 282.27914 300.28971 322.27165 317.31625 332.31592 338.24559
Glyceryl trimyristate C45H86O6 722.64244 11148 9 - 721.63516 757.61184 703.62460 None 705.63915 723.64972 745.63166 740.67627 755.67593 761.60560
Hyodeoxycholic acid C24H40O4 392.29266 9963687 9 - 391.28538 427.26206 373.27482 None 375.28937 393.29994 415.28188 410.32649 425.32615 431.25582
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
L-GLUTAMINE C5H10N2O3 146.06914 5961 9 - 145.06187 181.03854 127.05130 None 129.06585 147.07642 169.05836 164.10297 179.10263 185.03230
NICOTINAMIDE MONONUCLEOTIDE C11H15N2O8P 334.05660 14180 9 - 333.04933 369.02600 315.03876 None 317.05331 335.06388 357.04582 352.09043 367.09009 373.01976
TAG C53H100O6 832.75199 5283468 9 - 831.74471 867.72139 813.73415 None 815.74870 833.75927 855.74121 850.78582 865.78548 871.71515
Tributyrin (C4:0) C15H26O6 302.17294 6050 9 - 301.16566 337.14234 283.15510 None 285.16965 303.18022 325.16216 320.20676 335.20643 341.13610
Tricaproin (C6:0) C21H38O6 386.26684 12131 9 - 385.25956 421.23624 367.24900 None 369.26355 387.27412 409.25606 404.30066 419.30033 425.23000
18:0 Lyso PC C26H54NO7P 523.36379 24779491 8 - 522.35651 558.33319 504.34595 None 506.36050 524.37107 546.35301 541.39762 556.39728 562.32695
C16 Ceramide C34H67NO3 537.51210 2498 8 - 536.50482 572.48150 518.49425 None 520.50881 538.51937 560.50132 555.54592 570.54559 576.47525
C18 Ceramides C36H71NO3 565.54340 5283565 8 - 564.53612 600.51280 546.52555 None 548.54011 566.55067 588.53262 583.57722 598.57689 604.50655
D-RIBOSE C5H10O5 150.05282 5779 8 - 149.04555 185.02222 131.03498 None 133.04954 151.06010 173.04204 168.08665 183.08631 189.01598
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
Isoleucine C6H13NO2 131.09463 6306 8 - 130.08735 166.06403 112.07679 None 114.09134 132.10191 154.08385 149.12845 164.12812 170.05779
L-ASPARAGINE C4H8N2O3 132.05349 6267 8 - 131.04622 167.02289 113.03565 None 115.05020 133.06077 155.04271 150.08732 165.08698 171.01665
435 molecule(s) with at least one fragmentation spectrum