| SpectraBase Spectrum ID |
2TSBnPsy405 |
| Name |
Cer 17:1;2O/36:2;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1122.065326575 u |
| Formula |
C74H139NO5 |
| InChI |
InChI=1S/C74H139NO5/c1-3-5-7-9-11-13-15-17-18-19-38-41-44-48-52-56-60-64-68-74(79)80-69-65-61-57-53-49-45-42-39-36-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-73(78)75-71(70-76)72(77)66-62-58-54-50-46-16-14-12-10-8-6-4-2/h18-19,24,26,30,32,62,66,71-72,76-77H,3-17,20-23,25,27-29,31,33-61,63-65,67-70H2,1-2H3,(H,75,78)/b19-18-,26-24-,32-30-,66-62+ |
| InChIKey |
FMGJYLGQBULOTD-ZVOMEDKYNA-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 |
CCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
