| SpectraBase Spectrum ID |
9degzor6FiK |
| Name |
Cer 29:0;3O/20:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
761.726110539 u |
| Formula |
C49H95NO4 |
| InChI |
InChI=1S/C49H95NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-47(52)49(54)46(45-51)50-48(53)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,46-47,49,51-52,54H,3-11,13,15-17,19,21-45H2,1-2H3,(H,50,53)/b14-12-,20-18- |
| InChIKey |
PPDKZKUKXZGOMJ-MLWYYCKJNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
