| SpectraBase Spectrum ID |
8nRjy69Rb4T |
| Name |
ST 24:1;O4/16:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Esterified deoxycholic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
624.475375156 u |
| Formula |
C40H64O5 |
| InChI |
InChI=1S/C40H64O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(44)45-31-25-26-39(3)30(27-31)20-21-32-34-23-22-33(29(2)19-24-37(42)43)40(34,4)36(41)28-35(32)39/h6-7,9-10,12-13,29-36,41H,5,8,11,14-28H2,1-4H3,(H,42,43)/b7-6-,10-9-,13-12- |
| InChIKey |
NZYJWHIXFRHUEZ-QNEBEIHSNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCC(=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 |
