| SpectraBase Spectrum ID |
E9b2RWZPF99 |
| Name |
Cer 29:1;3O/28:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.835660990 u |
| Formula |
C57H109NO4 |
| InChI |
InChI=1S/C57H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(61)58-54(53-59)57(62)55(60)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28,30,43,45,54-55,57,59-60,62H,3-22,24,26-27,29,31-42,44,46-53H2,1-2H3,(H,58,61)/b25-23-,30-28-,45-43+ |
| InChIKey |
KTRLBQQWHGBECW-SMJXLIDUNA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
