| SpectraBase Spectrum ID |
LeqQRHbMzDx |
| Name |
Cer 25:3;3O/34:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
911.830575609 u |
| Formula |
C59H109NO5 |
| InChI |
InChI=1S/C59H109NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-57(63)59(65)60-55(54-61)58(64)56(62)52-50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h18,20,23-24,26-27,36,38,44,46,55-58,61-64H,3-17,19,21-22,25,28-35,37,39-43,45,47-54H2,1-2H3,(H,60,65)/b20-18+,24-23-,27-26-,38-36+,46-44+ |
| InChIKey |
NEKZEQQYGBHOJJ-URLCFUBLNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
