| SpectraBase Compound ID | 8eLJ7UkBzZC |
|---|---|
| InChI | InChI=1S/C34H58O5/c1-5-6-7-8-9-10-11-12-32(38)39-25-19-20-33(3)24(21-25)14-15-26-28-17-16-27(23(2)13-18-31(36)37)34(28,4)30(35)22-29(26)33/h23-30,35H,5-22H2,1-4H3,(H,36,37) |
| InChIKey | XGVMEOZAUWUTHW-UHFFFAOYNA-N |
| Mol Weight | 546.8 g/mol |
| Molecular Formula | C34H58O5 |
| Exact Mass | 546.428425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H4GGicXbzo4 |
|---|---|
| Name | ST 24:1;O4/10:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 546.428424963 u |
| Formula | C34H58O5 |
| InChI | InChI=1S/C34H58O5/c1-5-6-7-8-9-10-11-12-32(38)39-25-19-20-33(3)24(21-25)14-15-26-28-17-16-27(23(2)13-18-31(36)37)34(28,4)30(35)22-29(26)33/h23-30,35H,5-22H2,1-4H3,(H,36,37) |
| InChIKey | XGVMEOZAUWUTHW-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 | CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |