| SpectraBase Spectrum ID |
KLLX89ukveo |
| Name |
Cer 18:0;2O/16:2;(3OH)(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
855.767975351 u |
| Formula |
C55H101NO5 |
| InChI |
InChI=1S/C55H101NO5/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-31-21-18-15-12-9-6-3)49-54(59)56-52(50-57)53(58)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h25-28,34,37,43,46,51-53,57-58H,4-24,29-33,35-36,38-42,44-45,47-50H2,1-3H3,(H,56,59)/b26-25+,28-27+,37-34-,46-43+ |
| InChIKey |
XKLWVXBKSIZSSS-UOLFXBGGNA-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 |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC)\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
