| SpectraBase Spectrum ID |
AjyRC8WVNZo |
| Name |
Cer 21:1;2O/21:1;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 |
939.861875738 u |
| Formula |
C61H113NO5 |
| InChI |
InChI=1S/C61H113NO5/c1-3-5-7-9-11-13-15-17-19-25-29-33-37-41-45-49-53-59(64)58(57-63)62-60(65)54-50-46-42-38-34-30-26-23-21-22-24-28-32-36-40-44-48-52-56-67-61(66)55-51-47-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h14,16,20,23,26-27,49,53,58-59,63-64H,3-13,15,17-19,21-22,24-25,28-48,50-52,54-57H2,1-2H3,(H,62,65)/b16-14-,26-23-,27-20-,53-49+ |
| InChIKey |
ZKKYXNHLJQEVHV-ZXEZVOTMNA-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\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
