| SpectraBase Spectrum ID |
EI1w1FKZwVj |
| Name |
Cer 21:0;2O/20:2;(3OH)(FA 16:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
877.752325287 u |
| Formula |
C57H99NO5 |
| InChI |
InChI=1S/C57H99NO5/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-49-55(60)54(52-59)58-56(61)51-53(48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2)63-57(62)50-47-44-41-38-35-30-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26,28,30,35,38,41,53-55,59-60H,4-8,10-11,13-14,16,19,22-23,25,27,29,31-34,36-37,39-40,42-52H2,1-3H3,(H,58,61)/b12-9+,18-15+,20-17-,24-21-,28-26-,35-30-,41-38+ |
| InChIKey |
PDRVNQOIXLWCTP-OHXLBDRGNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\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 |
