| SpectraBase Spectrum ID |
8wvegmLsJHE |
| Name |
Cer 16:0;2O/21:0;(3OH)(FA 16:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
825.721025158 u |
| Formula |
C53H95NO5 |
| InChI |
InChI=1S/C53H95NO5/c1-4-7-10-13-16-19-22-24-25-26-28-30-32-35-38-41-44-49(59-53(58)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)47-52(57)54-50(48-55)51(56)45-42-39-36-33-29-21-18-15-12-9-6-3/h8,11,14,17,20,23,27,31,34,37,49-51,55-56H,4-7,9-10,12-13,15-16,18-19,21-22,24-26,28-30,32-33,35-36,38-48H2,1-3H3,(H,54,57)/b11-8+,17-14+,23-20-,31-27-,37-34+ |
| InChIKey |
PEYKIMLNJDYBNX-ICPALPIKNA-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 |
CCCCCCCCCCCCCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
