| SpectraBase Spectrum ID |
DoOcqibmeTI |
| Name |
ST 24:1;O4/19:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Esterified deoxycholic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.537975413 u |
| Formula |
C43H72O5 |
| InChI |
InChI=1S/C43H72O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(47)48-34-28-29-42(3)33(30-34)23-24-35-37-26-25-36(32(2)22-27-40(45)46)43(37,4)39(44)31-38(35)42/h10-11,13-14,32-39,44H,5-9,12,15-31H2,1-4H3,(H,45,46)/b11-10-,14-13- |
| InChIKey |
WLBPGENTLPVERV-XVTLYKPTNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=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 |
