| SpectraBase Spectrum ID |
Ixc1PQeU9PD |
| Name |
Cer 22:1;2O/16:2;O(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
881.783625416 u |
| Formula |
C57H103NO5 |
| InChI |
InChI=1S/C57H103NO5/c1-3-5-7-9-11-13-15-17-19-21-22-25-29-33-37-41-45-49-55(60)54(53-59)58-56(61)50-46-42-38-34-30-26-24-28-32-36-40-44-48-52-63-57(62)51-47-43-39-35-31-27-23-20-18-16-14-12-10-8-6-4-2/h14,16,20,23,26,30,38,42,45,49,54-55,59-60H,3-13,15,17-19,21-22,24-25,27-29,31-37,39-41,43-44,46-48,50-53H2,1-2H3,(H,58,61)/b16-14-,23-20-,30-26-,42-38-,49-45+ |
| InChIKey |
NVWPJRSOKHKLQJ-UILAIALQNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
