| SpectraBase Spectrum ID |
EyY0NqD3zlj |
| Name |
ST 29:2;O;Hex;FA 19:1 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl stigmasterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
852.684305295 u |
| Formula |
C54H92O7 |
| InChI |
InChI=1S/C54H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)39(5)26-27-40(9-2)38(3)4/h17-18,26-28,38-40,42-47,49-52,56-58H,8-16,19-25,29-37H2,1-7H3/b18-17-,27-26? |
| InChIKey |
LGDKERDVCSTFIE-WFYREYRMNA-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+CH3COO]- |
| SMILES |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
