| SpectraBase Spectrum ID |
9vda7V0zO1O |
| Name |
SE 29:2/24:4 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Stigmasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
754.662782007 u |
| Formula |
C53H86O2 |
| InChI |
InChI=1S/C53H86O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-51(54)55-46-37-39-52(6)45(41-46)33-34-47-49-36-35-48(53(49,7)40-38-50(47)52)43(5)31-32-44(9-2)42(3)4/h13-14,16-17,19-20,22-23,31-33,42-44,46-50H,8-12,15,18,21,24-30,34-41H2,1-7H3/b14-13-,17-16-,20-19-,23-22-,32-31? |
| InChIKey |
WGSCQJMAFBNFOX-PFQKDORBNA-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 |
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
