| SpectraBase Spectrum ID |
FEWdgFIxB1y |
| Name |
Cer 21:0;2O/17:1;(3OH)(FA 19:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
883.799275480 u |
| Formula |
C57H105NO5 |
| InChI |
InChI=1S/C57H105NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(60)54(52-59)58-56(61)51-53(48-45-42-39-36-33-24-21-18-15-12-9-6-3)63-57(62)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,36,39,53-55,59-60H,4-7,9-10,12-16,18-19,21-25,27,29-35,37-38,40-52H2,1-3H3,(H,58,61)/b11-8+,20-17+,28-26+,39-36- |
| InChIKey |
GYNKFYOXTUXVNI-XRPRHKRNNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCC\C=C\C\C=C\C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
