| SpectraBase Spectrum ID |
L9rdQJSfY6T |
| Name |
CE 21:2 |
| Classification |
Sterol Lipids [ST] |
| Comments |
Cholesterol ester |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
690.631481878 u |
| Formula |
C48H82O2 |
| InChI |
InChI=1S/C48H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-46(49)50-41-33-35-47(5)40(37-41)29-30-42-44-32-31-43(39(4)27-25-26-38(2)3)48(44,6)36-34-45(42)47/h12-13,15-16,29,38-39,41-45H,7-11,14,17-28,30-37H2,1-6H3/b13-12-,16-15- |
| InChIKey |
VVOQWFJBSWBUHF-QGLGPCELNA-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+Na]+ |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
