| SpectraBase Spectrum ID |
JtRPLhYFA3J |
| Name |
ST 24:1;O4/20:3 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Esterified deoxycholic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
680.537975413 u |
| Formula |
C44H72O5 |
| InChI |
InChI=1S/C44H72O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(48)49-35-29-30-43(3)34(31-35)24-25-36-38-27-26-37(33(2)23-28-41(46)47)44(38,4)40(45)32-39(36)43/h6-7,9-10,12-13,33-40,45H,5,8,11,14-32H2,1-4H3,(H,46,47)/b7-6-,10-9-,13-12- |
| InChIKey |
VVCIGSMVPOWHFS-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/CCCCCCCCCC(=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 |
