| SpectraBase Spectrum ID |
LwBqn3I69q2 |
| Name |
ST 29:2;O;Hex;FA 14:1 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Acylhexosyl stigmasterol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
782.606054973 u |
| Formula |
C49H82O7 |
| InChI |
InChI=1S/C49H82O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h12-13,21-23,33-35,37-42,44-47,51-53H,8-11,14-20,24-32H2,1-7H3/b13-12-,22-21? |
| InChIKey |
SCNQFXWGHNBEJI-GZTSRPAMNA-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 |
CCCC\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 |
