| SpectraBase Spectrum ID |
FuJvW7oFGcN |
| Name |
Cer 29:3;3O/26:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
855.767975351 u |
| Formula |
C55H101NO5 |
| InChI |
InChI=1S/C55H101NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-52(58)54(60)51(50-57)56-55(61)53(59)49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24-27,31-34,40,42,51-54,57-60H,3-23,28-30,35-39,41,43-50H2,1-2H3,(H,56,61)/b26-24-,27-25+,33-31-,34-32+,42-40+ |
| InChIKey |
YYZDOQXTRYOLPJ-AMSHJQDRNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
