| SpectraBase Spectrum ID |
9uJ4juZ4Sj8 |
| Name |
SE 29:2/26:6 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Stigmasterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.662782007 u |
| Formula |
C55H86O2 |
| InChI |
InChI=1S/C55H86O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-53(56)57-48-39-41-54(6)47(43-48)35-36-49-51-38-37-50(55(51,7)42-40-52(49)54)45(5)33-34-46(9-2)44(3)4/h10-11,13-14,16-17,19-20,22-23,25-26,33-35,44-46,48-52H,8-9,12,15,18,21,24,27-32,36-43H2,1-7H3/b11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,34-33? |
| InChIKey |
HKHPGPALPGHGJW-FRNGCFLUNA-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/C\C=C/CCCCCCC(=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 |
