| SpectraBase Spectrum ID |
FXJaFpISFfM |
| Name |
Cer 21:1;2O/14:1;O(FA 17:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.721025158 u |
| Formula |
C52H95NO5 |
| InChI |
InChI=1S/C52H95NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-28-32-36-40-44-50(55)49(48-54)53-51(56)45-41-37-33-29-25-23-27-31-35-39-43-47-58-52(57)46-42-38-34-30-26-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,27,31,40,44,49-50,54-55H,3-9,11,13-15,17,19-26,28-30,32-39,41-43,45-48H2,1-2H3,(H,53,56)/b12-10-,18-16-,31-27-,44-40+ |
| InChIKey |
MJHLKBSQKYJZAX-ABJMEKQHNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
