| SpectraBase Spectrum ID |
KEIgAN40hux |
| Name |
Cer 16:0;2O/20:5;(3OH)(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
891.767975351 u |
| Formula |
C58H101NO5 |
| InChI |
InChI=1S/C58H101NO5/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-58(63)64-54(49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2)52-57(62)59-55(53-60)56(61)50-47-44-41-38-34-21-18-15-12-9-6-3/h8,11,16-17,19-20,24-26,30,35,37,43,46,54-56,60-61H,4-7,9-10,12-15,18,21-23,27-29,31-34,36,38-42,44-45,47-53H2,1-3H3,(H,59,62)/b11-8-,19-16-,20-17-,26-24-,30-25-,37-35-,46-43- |
| InChIKey |
NETWAXZNOQUAEN-FQNTZKRQNA-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 |
CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
