| SpectraBase Compound ID | 6oStP1lcQtF |
|---|---|
| InChI | InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11- |
| InChIKey | TWLPMPGSSFTOAZ-QXMHVHEDNA-N |
| Mol Weight | 609.0 g/mol |
| Molecular Formula | C42H72O2 |
| Exact Mass | 608.553232 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7QWLiZI6UV0 |
|---|---|
| Name | CE 15:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholesterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.553231556 u |
| Formula | C42H72O2 |
| InChI | InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11- |
| InChIKey | TWLPMPGSSFTOAZ-QXMHVHEDNA-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+Na]+ |
| SMILES | CCCCC\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 |