| SpectraBase Spectrum ID |
DeeX6HAqbIR |
| Name |
Cer 21:1;2O/16:2;(3OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide beta-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
591.522659702 u |
| Formula |
C37H69NO4 |
| InChI |
InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(41)35(33-39)38-37(42)32-34(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h22,24,28-31,34-36,39-41H,3-21,23,25-27,32-33H2,1-2H3,(H,38,42)/b24-22-,30-28-,31-29+ |
| InChIKey |
AFZJAKSMOCMACP-IAZDGCKANA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC(O)\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
