| SpectraBase Spectrum ID |
3WBmL5no3CS |
| Name |
Cer 22:0;2O/14:1;(3OH)(FA 22:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.861875738 u |
| Formula |
C58H113NO5 |
| InChI |
InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-34-36-39-42-45-48-51-58(63)64-54(49-46-43-40-37-18-15-12-9-6-3)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-33-31-29-26-24-22-20-17-14-11-8-5-2/h15,18,54-56,60-61H,4-14,16-17,19-53H2,1-3H3,(H,59,62)/b18-15- |
| InChIKey |
SCCCOYLPCPOOQX-SDXDJHTJNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC\C=C/CCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
