| SpectraBase Spectrum ID |
2ZwUaEG1kae |
| Name |
Cer 29:1;2O/35:1;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1276.237477283 u |
| Formula |
C85H161NO5 |
| InChI |
InChI=1S/C85H161NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-36-39-42-45-49-53-57-61-65-69-73-77-83(88)82(81-87)86-84(89)78-74-70-66-62-58-54-50-46-43-40-37-34-32-30-28-26-27-29-31-33-35-38-41-44-48-52-56-60-64-68-72-76-80-91-85(90)79-75-71-67-63-59-55-51-47-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,29,31,73,77,82-83,87-88H,3-13,15,17-19,21,23-28,30,32-72,74-76,78-81H2,1-2H3,(H,86,89)/b16-14-,22-20-,31-29-,77-73+ |
| InChIKey |
ARQPWSFUGZMRHO-LSXLPAJXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
