| SpectraBase Compound ID | E98cO8AqG8u |
|---|---|
| InChI | InChI=1S/C40H68O2/c1-7-8-9-10-11-12-13-14-15-16-20-38(41)42-33-25-27-39(5)32(29-33)21-22-34-36-24-23-35(31(4)19-17-18-30(2)3)40(36,6)28-26-37(34)39/h9-10,21,30-31,33-37H,7-8,11-20,22-29H2,1-6H3/b10-9- |
| InChIKey | KRVKNRREZIWEBX-KTKRTIGZNA-N |
| Mol Weight | 581.0 g/mol |
| Molecular Formula | C40H68O2 |
| Exact Mass | 580.521931 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HkAHyDll5gQ |
|---|---|
| Name | CE 13:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.521931428 u |
| Formula | C40H68O2 |
| InChI | InChI=1S/C40H68O2/c1-7-8-9-10-11-12-13-14-15-16-20-38(41)42-33-25-27-39(5)32(29-33)21-22-34-36-24-23-35(31(4)19-17-18-30(2)3)40(36,6)28-26-37(34)39/h9-10,21,30-31,33-37H,7-8,11-20,22-29H2,1-6H3/b10-9- |
| InChIKey | KRVKNRREZIWEBX-KTKRTIGZNA-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 | CCC\C=C/CCCCCCCC(=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 |