| SpectraBase Spectrum ID |
5Y7CQwETKgQ |
| Name |
Cer 22:0;2O/19:4;(3OH)(FA 18:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
905.783625416 u |
| Formula |
C59H103NO5 |
| InChI |
InChI=1S/C59H103NO5/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(62)56(54-61)60-58(63)53-55(50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)65-59(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,27,32,38,41,55-57,61-62H,4-7,10,13,15-16,19,22,24-26,28-31,33-37,39-40,42-54H2,1-3H3,(H,60,63)/b11-8+,12-9+,17-14+,21-18+,23-20+,32-27+,41-38+ |
| InChIKey |
WWRXXDBNIXGOOU-HKPYCONZNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCC\C=C\C\C=C\C\C=C\C\C=C\CC)OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
