| SpectraBase Spectrum ID |
5n9ZAQpBJWV |
| Name |
Cer 29:1;2O/16:1;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 |
1009.940126060 u |
| Formula |
C66H123NO5 |
| InChI |
InChI=1S/C66H123NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-34-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-35-33-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-36-32-30-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,35,39,54,58,63-64,68-69H,3-13,15,17-19,21,23-34,36-38,40-53,55-57,59-62H2,1-2H3,(H,67,70)/b16-14-,22-20-,39-35-,58-54+ |
| InChIKey |
SEXWNUZFFXKYRR-DKCAFOFPNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCC\C=C/CCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
