| SpectraBase Compound ID | JlrNozbT3qq |
|---|---|
| InChI | InChI=1S/C55H96O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-53(56)57-48-39-41-54(6)47(43-48)35-36-49-51-38-37-50(55(51,7)42-40-52(49)54)45(5)33-34-46(9-2)44(3)4/h16-17,33-35,44-46,48-52H,8-15,18-32,36-43H2,1-7H3/b17-16+,34-33? |
| InChIKey | DBFQAUXNBLBJPZ-RLXRWSKBNA-N |
| Mol Weight | 789.4 g/mol |
| Molecular Formula | C55H96O2 |
| Exact Mass | 788.741032 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IB2R9dHYRd9 |
|---|---|
| Name | SE 29:2/26:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Stigmasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.741032329 u |
| Formula | C55H96O2 |
| InChI | InChI=1S/C55H96O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-53(56)57-48-39-41-54(6)47(43-48)35-36-49-51-38-37-50(55(51,7)42-40-52(49)54)45(5)33-34-46(9-2)44(3)4/h16-17,33-35,44-46,48-52H,8-15,18-32,36-43H2,1-7H3/b17-16+,34-33? |
| InChIKey | DBFQAUXNBLBJPZ-RLXRWSKBNA-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\CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |