| SpectraBase Spectrum ID |
1uKv3RYaeD4 |
| Name |
Cer 21:0;2O/20:5;(3OH)(FA 21:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
945.814925544 u |
| Formula |
C62H107NO5 |
| InChI |
InChI=1S/C62H107NO5/c1-4-7-10-13-16-19-22-25-28-30-31-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27-28,30-32,34,38,41,47,50,58-60,64-65H,4-8,10-11,13-17,19-20,23-24,26,29,33,35-37,39-40,42-46,48-49,51-57H2,1-3H3,(H,63,66)/b12-9-,21-18-,25-22+,30-28+,32-27-,34-31+,41-38-,50-47- |
| InChIKey |
SBVRNKNLZKMURX-NCQHAJELNA-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(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C\C=C\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
