| SpectraBase Spectrum ID |
BOKtMGXVHh4 |
| Name |
Cer 22:0;2O/21:3;(3OH)(FA 13:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
869.783625416 u |
| Formula |
C56H103NO5 |
| InChI |
InChI=1S/C56H103NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-54(59)53(51-58)57-55(60)50-52(62-56(61)49-46-43-40-37-21-18-15-12-9-6-3)47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h12,15,23,25,27,29,31,33,52-54,58-59H,4-11,13-14,16-22,24,26,28,30,32,34-51H2,1-3H3,(H,57,60)/b15-12-,25-23+,29-27+,33-31+ |
| InChIKey |
GFSPMUMITIJSLW-LQBCYWIBNA-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(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
