| SpectraBase Spectrum ID |
LFGJ9qAKvb |
| Name |
Cer 18:0;2O/13:1;O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
745.658424900 u |
| Formula |
C47H87NO5 |
| InChI |
InChI=1S/C47H87NO5/c1-3-5-7-9-11-13-15-17-19-23-27-31-35-39-45(50)44(43-49)48-46(51)40-36-32-28-24-21-22-26-30-34-38-42-53-47(52)41-37-33-29-25-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,22,26,44-45,49-50H,3-7,9,11-13,15,17-21,23-25,27-43H2,1-2H3,(H,48,51)/b10-8-,16-14-,26-22- |
| InChIKey |
KWHQLFRQAHKVPG-JIPTYFGENA-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 |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCC\C=C/CCCCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
