| SpectraBase Spectrum ID |
J0GSMAcxg3z |
| Name |
Cer 22:0;2O/20:1;(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 |
893.783625416 u |
| Formula |
C58H103NO5 |
| InChI |
InChI=1S/C58H103NO5/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)64-58(63)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,26,29,31,36,39,42,54-56,60-61H,4-8,10-11,13-14,16-17,19-20,22-23,25,27-28,30,32-35,37-38,40-41,43-53H2,1-3H3,(H,59,62)/b12-9+,18-15+,24-21-,29-26+,36-31-,42-39+ |
| InChIKey |
FGDQAAXAQDOOGA-LHDOGDNLNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCC\C=C\CCCCCCCC)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 |
