| SpectraBase Spectrum ID |
77a7s6n5197 |
| Name |
Cer 18:0;2O/21:3;(3OH)(FA 20:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
913.846225673 u |
| Formula |
C59H111NO5 |
| InChI |
InChI=1S/C59H111NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3/h23,26,28,30,33,35,55-57,61-62H,4-22,24-25,27,29,31-32,34,36-54H2,1-3H3,(H,60,63)/b26-23+,30-28+,35-33+ |
| InChIKey |
UBPLNAFXRZMJEO-OMGMJGGFNA-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 |
CCCCCCCCCCCCCCCCCCCC(=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 |
