| SpectraBase Spectrum ID |
JtnA3frru9o |
| Name |
Cer 16:0;2O/13:0;(3OH)(FA 20:4) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
771.674074965 u |
| Formula |
C49H89NO5 |
| InChI |
InChI=1S/C49H89NO5/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-49(54)55-45(40-37-34-31-18-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-27-20-17-14-11-8-5-2/h16,19,22-23,25-26,30,33,45-47,51-52H,4-15,17-18,20-21,24,27-29,31-32,34-44H2,1-3H3,(H,50,53)/b19-16-,23-22-,26-25-,33-30- |
| InChIKey |
ULMYCSFMZMLNIU-IHQVATCXNA-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 |
CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
