| SpectraBase Spectrum ID |
8FHOKGOtDHQ |
| Name |
Cer 29:0;2O/13:1;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
971.924475995 u |
| Formula |
C63H121NO5 |
| InChI |
InChI=1S/C63H121NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-39-43-47-51-55-61(66)60(59-65)64-62(67)56-52-48-44-40-37-38-42-46-50-54-58-69-63(68)57-53-49-45-41-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h20,22,38,42,60-61,65-66H,3-19,21,23-37,39-41,43-59H2,1-2H3,(H,64,67)/b22-20-,42-38- |
| InChIKey |
ZMHWOCXAOHGCCF-QQTRCHJDNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCC\C=C/CCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
