| SpectraBase Compound ID | 6YBN5wHzslg |
|---|---|
| InChI | InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27) |
| InChIKey | DKPMWHFRUGMUKF-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C24H40O5 |
| Exact Mass | 408.287574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9sTWDrFSxzh |
|---|---|
| Name | ST 24:1;O5 |
| Classification | Sterol Lipids [ST] |
| Comments | Cholic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.287574383 u |
| Formula | C24H40O5 |
| InChI | InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27) |
| InChIKey | DKPMWHFRUGMUKF-UHFFFAOYSA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CC(CCC(O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |