| SpectraBase Spectrum ID |
EQR4ixVgHg3 |
| Name |
Cer 18:0;2O/17:3;(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 |
791.642774836 u |
| Formula |
C51H85NO5 |
| InChI |
InChI=1S/C51H85NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(54)48(46-53)52-50(55)45-47(42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-51(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,26-27,29-30,32,35,47-49,53-54H,4-7,10,13,15-16,19,22,24-25,28,31,33-34,36-46H2,1-3H3,(H,52,55)/b11-8+,12-9+,17-14+,21-18+,23-20-,29-26-,30-27+,35-32+ |
| InChIKey |
MNSJZFBPIWUKDR-XGIXIBQCNA-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 |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCC\C=C\C\C=C\C\C=C\CC)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 |
