| SpectraBase Spectrum ID |
8Deo5Abu337 |
| Name |
Cer 13:1;3O/29:0;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
681.627124772 u |
| Formula |
C42H83NO5 |
| InChI |
InChI=1S/C42H83NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-10-8-6-4-2/h10,29,38-41,44-47H,3-9,11-28,30-37H2,1-2H3,(H,43,48)/b29-10+ |
| InChIKey |
BACPKQNNSPGVOC-VYVUJPJFNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
