| SpectraBase Spectrum ID |
JuluPvprLX3 |
| Name |
ST 24:1;O4/22:5 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Esterified deoxycholic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
704.537975413 u |
| Formula |
C46H72O5 |
| InChI |
InChI=1S/C46H72O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(50)51-37-31-32-45(3)36(33-37)26-27-38-40-29-28-39(35(2)25-30-43(48)49)46(40,4)42(47)34-41(38)45/h6-7,9-10,12-13,15-16,18-19,35-42,47H,5,8,11,14,17,20-34H2,1-4H3,(H,48,49)/b7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey |
IWTHWFAQSBTZPQ-WMPRHZDHNA-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/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 |
