| SpectraBase Compound ID | Gj0eHZXVgtd |
|---|---|
| InChI | InChI=1S/C61H110O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-59(62)63-54-46-48-60(5)53(50-54)42-43-55-57-45-44-56(52(4)40-38-39-51(2)3)61(57,6)49-47-58(55)60/h16-17,42,51-52,54-58H,7-15,18-41,43-50H2,1-6H3/b17-16- |
| InChIKey | DNULDFNPQKWHPZ-MSUUIHNZNA-N |
| Mol Weight | 875.5 g/mol |
| Molecular Formula | C61H110O2 |
| Exact Mass | 874.850583 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2EpUZgwl2IC |
|---|---|
| Name | CE 34:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 874.850582780 u |
| Formula | C61H110O2 |
| InChI | InChI=1S/C61H110O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-59(62)63-54-46-48-60(5)53(50-54)42-43-55-57-45-44-56(52(4)40-38-39-51(2)3)61(57,6)49-47-58(55)60/h16-17,42,51-52,54-58H,7-15,18-41,43-50H2,1-6H3/b17-16- |
| InChIKey | DNULDFNPQKWHPZ-MSUUIHNZNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |