| SpectraBase Spectrum ID |
Llx3QpsSQlD |
| Name |
Cer 17:0;2O/20:5;(3OH)(FA 19:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
857.689725029 u |
| Formula |
C56H91NO5 |
| InChI |
InChI=1S/C56H91NO5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,40-41,43-44,52-54,58-59H,4-6,9,12-15,18,21-24,29-30,33,36-39,42,45-51H2,1-3H3,(H,57,60)/b10-7+,11-8-,19-16+,20-17-,27-25+,28-26-,34-31+,35-32-,43-40+,44-41- |
| InChIKey |
NQAIICHODUZHOS-NCRMPWSINA-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 |
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C\C\C=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 |
