| SpectraBase Spectrum ID |
42jpSQd7c2m |
| Name |
Cer 28:1;2O/21:1;O(FA 18:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1025.971426188 u |
| Formula |
C67H127NO5 |
| InChI |
InChI=1S/C67H127NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-28-32-35-39-43-47-51-55-59-65(70)64(63-69)68-66(71)60-56-52-48-44-40-36-33-29-26-27-30-34-38-42-46-50-54-58-62-73-67(72)61-57-53-49-45-41-37-31-18-16-14-12-10-8-6-4-2/h18,29,31,33,55,59,64-65,69-70H,3-17,19-28,30,32,34-54,56-58,60-63H2,1-2H3,(H,68,71)/b31-18-,33-29-,59-55+ |
| InChIKey |
LWWMKCAVBRPJOU-NUMWHRGSNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
