| SpectraBase Spectrum ID |
L874hhHbuKZ |
| Name |
CE 28:7 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Cholesterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.662782007 u |
| Formula |
C55H86O2 |
| InChI |
InChI=1S/C55H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-53(56)57-48-40-42-54(5)47(44-48)36-37-49-51-39-38-50(46(4)34-32-33-45(2)3)55(51,6)43-41-52(49)54/h8-9,11-12,14-15,17-18,20-21,23-24,26-27,36,45-46,48-52H,7,10,13,16,19,22,25,28-35,37-44H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26- |
| InChIKey |
NZYFFTHFECALQF-IBJYJKJLNA-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/C\C=C/CCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
