| SpectraBase Spectrum ID |
2VvMqRTm3g0 |
| Name |
Cer 22:1;2O/18:1;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.877525802 u |
| Formula |
C61H115NO5 |
| InChI |
InChI=1S/C61H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-51-55-61(66)67-56-52-48-44-40-36-32-28-24-26-30-34-38-42-46-50-54-60(65)62-58(57-63)59(64)53-49-45-41-37-33-29-25-22-20-18-16-14-12-10-8-6-4-2/h19,21,28,32,49,53,58-59,63-64H,3-18,20,22-27,29-31,33-48,50-52,54-57H2,1-2H3,(H,62,65)/b21-19-,32-28-,53-49+ |
| InChIKey |
WRBJZSKHDLMROO-BSTYDXTQNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
