| SpectraBase Spectrum ID |
99MCl09RNDG |
| Name |
Cer 18:0;2O/21:3;(3OH)(FA 17:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.799275480 u |
| Formula |
C56H105NO5 |
| InChI |
InChI=1S/C56H105NO5/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-52(62-56(61)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3/h22,25,27-28,30,32,52-54,58-59H,4-21,23-24,26,29,31,33-51H2,1-3H3,(H,57,60)/b25-22+,28-27+,32-30+ |
| InChIKey |
KAPOQQOOFVLGGI-XGEJQFNNNA-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 |
CCCCCCCCCCCCCCCCC(=O)OC(CCCCC\C=C\C=C\C=C\CCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
