| SpectraBase Compound ID | C1arpaO5BXD |
|---|---|
| InChI | InChI=1S/C57H104O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-55(58)59-50-42-44-56(5)49(46-50)38-39-51-53-41-40-52(48(4)36-34-35-47(2)3)57(53,6)45-43-54(51)56/h38,47-48,50-54H,7-37,39-46H2,1-6H3 |
| InChIKey | MJLQPXJUUPSTSQ-UHFFFAOYNA-N |
| Mol Weight | 821.5 g/mol |
| Molecular Formula | C57H104O2 |
| Exact Mass | 820.803633 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CL8KiprsEnJ |
|---|---|
| Name | CE 30:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 820.803632587 u |
| Formula | C57H104O2 |
| InChI | InChI=1S/C57H104O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-55(58)59-50-42-44-56(5)49(46-50)38-39-51-53-41-40-52(48(4)36-34-35-47(2)3)57(53,6)45-43-54(51)56/h38,47-48,50-54H,7-37,39-46H2,1-6H3 |
| InChIKey | MJLQPXJUUPSTSQ-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |