| SpectraBase Spectrum ID |
L7s7PgX9cVd |
| Name |
Cer 20:0;2O/16:2;(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 |
831.767975351 u |
| Formula |
C53H101NO5 |
| InChI |
InChI=1S/C53H101NO5/c1-4-7-10-13-16-19-22-24-26-27-30-33-36-39-42-45-51(56)50(48-55)54-52(57)47-49(44-41-38-35-32-29-21-18-15-12-9-6-3)59-53(58)46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h32,35,41,44,49-51,55-56H,4-31,33-34,36-40,42-43,45-48H2,1-3H3,(H,54,57)/b35-32-,44-41+ |
| InChIKey |
NFLZKSHORFATEK-RRLGPQQINA-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 |
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCCCCCCCCCCC)\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
