| SpectraBase Spectrum ID |
34qRGA0t6a |
| Name |
ST 24:1;O4/24:6 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Esterified deoxycholic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
730.553625478 u |
| Formula |
C48H74O5 |
| InChI |
InChI=1S/C48H74O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(52)53-39-33-34-47(3)38(35-39)28-29-40-42-31-30-41(37(2)27-32-45(50)51)48(42,4)44(49)36-43(40)47/h6-7,9-10,12-13,15-16,18-19,21-22,37-44,49H,5,8,11,14,17,20,23-36H2,1-4H3,(H,50,51)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey |
FMPJGQQWGLHJPH-WSDBEMKQNA-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\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 |
