| SpectraBase Spectrum ID |
8PplBgUT5kj |
| Name |
Cer 16:3;2O/25:0;(3OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide beta-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
647.585259959 u |
| Formula |
C41H77NO4 |
| InChI |
InChI=1S/C41H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(44)36-41(46)42-39(37-43)40(45)35-33-31-29-27-24-14-12-10-8-6-4-2/h8,10,24,27,33,35,38-40,43-45H,3-7,9,11-23,25-26,28-32,34,36-37H2,1-2H3,(H,42,46)/b10-8+,27-24+,35-33+ |
| InChIKey |
FFSUYYVCXWEOPQ-IDQJYGNUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
