| SpectraBase Spectrum ID |
JrSOAur6ckD |
| Name |
Cer 18:0;2O/14:1;O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
815.736675222 u |
| Formula |
C52H97NO5 |
| InChI |
InChI=1S/C52H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-26-30-34-38-42-46-52(57)58-47-43-39-35-31-27-23-25-29-33-37-41-45-51(56)53-49(48-54)50(55)44-40-36-32-28-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,27,31,49-50,54-55H,3-10,12,14-16,19-26,28-30,32-48H2,1-2H3,(H,53,56)/b13-11-,18-17-,31-27- |
| InChIKey |
QLOHGVMDLNRNKI-MSEDQOELNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
