| SpectraBase Compound ID | j1xzgInRLF |
|---|---|
| InChI | InChI=1S/C39H68O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-37(43)44-30-24-25-38(3)29(26-30)19-20-31-33-22-21-32(28(2)18-23-36(41)42)39(33,4)35(40)27-34(31)38/h28-35,40H,5-27H2,1-4H3,(H,41,42) |
| InChIKey | IMKGQSJIADZQGJ-UHFFFAOYNA-N |
| Mol Weight | 617.0 g/mol |
| Molecular Formula | C39H68O5 |
| Exact Mass | 616.506675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3K6gGXtBCit |
|---|---|
| Name | ST 24:1;O4/15:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Esterified deoxycholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 616.506675285 u |
| Formula | C39H68O5 |
| InChI | InChI=1S/C39H68O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-37(43)44-30-24-25-38(3)29(26-30)19-20-31-33-22-21-32(28(2)18-23-36(41)42)39(33,4)35(40)27-34(31)38/h28-35,40H,5-27H2,1-4H3,(H,41,42) |
| InChIKey | IMKGQSJIADZQGJ-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 | CCCCCCCCCCCCCCC(=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 |