| SpectraBase Compound ID | KqxmIrGzxdI |
|---|---|
| InChI | InChI=1S/C52H94O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-50(53)54-45-36-38-51(6)44(40-45)32-33-46-48-35-34-47(52(48,7)39-37-49(46)51)43(5)31-30-42(4)41(2)3/h32,41-43,45-49H,8-31,33-40H2,1-7H3 |
| InChIKey | KBVMEPXUPJODNI-UHFFFAOYNA-N |
| Mol Weight | 751.3 g/mol |
| Molecular Formula | C52H94O2 |
| Exact Mass | 750.725382 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | KvhsZOdRDUA |
|---|---|
| Name | SE 28:1/24:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Campesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 750.725382265 u |
| Formula | C52H94O2 |
| InChI | InChI=1S/C52H94O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-50(53)54-45-36-38-51(6)44(40-45)32-33-46-48-35-34-47(52(48,7)39-37-49(46)51)43(5)31-30-42(4)41(2)3/h32,41-43,45-49H,8-31,33-40H2,1-7H3 |
| InChIKey | KBVMEPXUPJODNI-UHFFFAOYNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |