| SpectraBase Spectrum ID |
EKWjHiWP9kr |
| Name |
Cer 18:0;2O/21:3;(3OH)(FA 13:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.721025158 u |
| Formula |
C52H95NO5 |
| InChI |
InChI=1S/C52H95NO5/c1-4-7-10-13-16-19-22-24-25-26-28-29-31-34-37-40-43-48(58-52(57)45-42-39-36-33-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h12,15,22,24-26,28-29,48-50,54-55H,4-11,13-14,16-21,23,27,30-47H2,1-3H3,(H,53,56)/b15-12-,24-22+,26-25+,29-28+ |
| InChIKey |
USVHYEJCZAAFIA-OPUGUCKJNA-N |
| Ion Polarity |
N |
| 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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
