| SpectraBase Compound ID | E78LeBIYrsw |
|---|---|
| InChI | InChI=1S/C48H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h15-16,26-28,37-39,41-45H,8-14,17-25,29-36H2,1-7H3/b16-15+,27-26? |
| InChIKey | AERGVMDMBPPOOG-WSNMNTNHNA-N |
| Mol Weight | 691.2 g/mol |
| Molecular Formula | C48H82O2 |
| Exact Mass | 690.631482 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kvdyuf8hMx5 |
|---|---|
| Name | SE 28:2/20:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Brassicasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 690.631481878 u |
| Formula | C48H82O2 |
| InChI | InChI=1S/C48H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h15-16,26-28,37-39,41-45H,8-14,17-25,29-36H2,1-7H3/b16-15+,27-26? |
| InChIKey | AERGVMDMBPPOOG-WSNMNTNHNA-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 | CCCCCCCC\C=C\CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(C)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |