| SpectraBase Compound ID | 9NvzCA1bDaY |
|---|---|
| InChI | InChI=1S/C47H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h10-15,27,36-38,40-44H,8-9,16-26,28-35H2,1-7H3/b11-10+,13-12+,15-14+ |
| InChIKey | DYXKRHPEHKNOMX-BAHYSTIINA-N |
| Mol Weight | 675.1 g/mol |
| Molecular Formula | C47H78O2 |
| Exact Mass | 674.600182 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4P28zywKxy1 |
|---|---|
| Name | SE 29:1/18:3 |
| Classification | Sterol Lipids [ST] |
| Comments | Sitosterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 674.600181750 u |
| Formula | C47H78O2 |
| InChI | InChI=1S/C47H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h10-15,27,36-38,40-44H,8-9,16-26,28-35H2,1-7H3/b11-10+,13-12+,15-14+ |
| InChIKey | DYXKRHPEHKNOMX-BAHYSTIINA-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 | CC\C=C\C=C\C=C\CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |