| SpectraBase Compound ID | 2ICYg00WK1p |
|---|---|
| InChI | InChI=1S/C62H114O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-42-60(63)64-55-47-49-61(5)54(51-55)43-44-56-58-46-45-57(53(4)41-39-40-52(2)3)62(58,6)50-48-59(56)61/h43,52-53,55-59H,7-42,44-51H2,1-6H3 |
| InChIKey | UHHPGTXMRPJSHV-UHFFFAOYNA-N |
| Mol Weight | 891.6 g/mol |
| Molecular Formula | C62H114O2 |
| Exact Mass | 890.881883 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hp8ffvxF2eK |
|---|---|
| Name | CE 35:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 890.881882909 u |
| Formula | C62H114O2 |
| InChI | InChI=1S/C62H114O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-42-60(63)64-55-47-49-61(5)54(51-55)43-44-56-58-46-45-57(53(4)41-39-40-52(2)3)62(58,6)50-48-59(56)61/h43,52-53,55-59H,7-42,44-51H2,1-6H3 |
| InChIKey | UHHPGTXMRPJSHV-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |