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]+
2,5-Dihydroxybenzoic acid C7H6O4 154.02661 3469 1 - 153.01933 188.99601 135.00877 None 137.02332 155.03389 177.01583 172.06043 187.06010 192.98977
Adenosine triphosphate C10H16N5O13P3 506.99575 5957 1 - 505.98847 541.96515 487.97791 None 489.99246 508.00302 529.98497 525.02957 540.02924 545.95890
Adenosine C10H13N5O4 267.09675 60961 1 - 266.08948 302.06616 248.07891 None 250.09347 268.10403 290.08597 285.13058 300.13025 306.05991
Cholesterol C27H46O 386.35487 11025495 1 - 385.34759 421.32427 367.33702 None 369.35158 387.36214 409.34409 404.38869 419.38836 425.31802
Palmitic acid C16H32O2 256.24023 985 1 - 255.23295 291.20963 237.22239 None 239.23694 257.24751 279.22945 274.27406 289.27372 295.20339
Dodecanoic acid C12H24O2 200.17763 3893 1 - 199.17035 235.14703 181.15979 None 183.17434 201.18491 223.16685 218.21146 233.21112 239.14079
Stearic acid C18H36O2 284.27153 5281 1 - 283.26425 319.24093 265.25369 None 267.26824 285.27881 307.26075 302.30536 317.30502 323.23469
Behenic acid C22H44O2 340.33413 8215 1 - 339.32685 375.30353 321.31629 None 323.33084 341.34141 363.32335 358.36796 373.36762 379.29729
Myristic acid C14H28O2 228.20893 11005 1 - 227.20165 263.17833 209.19109 None 211.20564 229.21621 251.19815 246.24276 261.24242 267.17209
Lignoceric acid C24H48O2 368.36543 11197 1 - 367.35815 403.33483 349.34759 None 351.36214 369.37271 391.35465 386.39926 401.39892 407.32859
Decanoic acid C10H20O2 172.14633 4225619 1 - 171.13905 207.11573 153.12849 None 155.14304 173.15361 195.13555 190.18016 205.17982 211.10949
Folic acid C19H19N7O6 441.13968 6037 1 - 440.13240 476.10908 422.12184 None 424.13639 442.14696 464.12890 459.17351 474.17317 480.10284
Isocitric acid C6H8O8 208.02192 1198 1 - 207.01464 242.99132 189.00408 None 191.01863 209.02919 231.01114 226.05574 241.05541 246.98508
D-ASPARTATE C4H7NO4 133.03751 83887 1 - 132.03023 168.00691 114.01967 None 116.03422 134.04478 156.02673 151.07133 166.07100 172.00067
URATE C5H4N4O3 168.02834 1175 1 - 167.02106 202.99774 149.01050 None 151.02505 169.03562 191.01756 186.06217 201.06183 206.99150
HYPOTAURINE C2H7NO2S 109.01975 107812 1 - 108.01247 143.98915 90.00191 None 92.01646 110.02703 132.00897 127.05358 142.05324 147.98291
CYTOSINE C4H5N3O 111.04326 597 1 - 110.03599 146.01266 92.02542 None 94.03997 112.05054 134.03248 129.07709 144.07675 150.00642
L-SERINE C3H7NO3 105.04259 5951 1 - 104.03532 140.01199 86.02475 None 88.03930 106.04987 128.03181 123.07642 138.07608 144.00575
TAURINE C2H7NO3S 125.01466 1123 1 - 124.00739 159.98407 105.99682 None 108.01138 126.02194 148.00388 143.04849 158.04816 163.97782
D-GLUCONO-1,5-LACTONE C6H10O6 178.04774 7027 1 - 177.04046 213.01714 159.02990 None 161.04445 179.05501 201.03696 196.08156 211.08123 217.01090
NICOTINATE C6H5NO2 123.03203 938 1 - 122.02475 158.00143 104.01419 None 106.02874 124.03930 146.02125 141.06585 156.06552 161.99519
INOSINE C10H12N4O5 268.08077 6021 1 - 267.07349 303.05017 249.06293 None 251.07748 269.08805 291.06999 286.11460 301.11426 307.04393
DIHYDROFOLATE C19H21N7O6 443.15533 98792 1 - 442.14805 478.12473 424.13749 None 426.15204 444.16261 466.14455 461.18916 476.18882 482.11849
THYMIDINE C10H14N2O5 242.09027 5789 1 - 241.08300 277.05967 223.07243 None 225.08698 243.09755 265.07949 260.12410 275.12376 281.05343
GLYCERATE C3H6O4 106.02661 439194 1 - 105.01933 140.99601 87.00877 None 89.02332 107.03389 129.01583 124.06043 139.06010 144.98977
435 molecule(s) with at least one fragmentation spectrum