| SpectraBase Spectrum ID |
IrQ4ggeS496 |
| Name |
Cer 18:0;2O/16:3;(3OH)(FA 20:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.689725029 u |
| Formula |
C54H91NO5 |
| InChI |
InChI=1S/C54H91NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-30-21-18-15-12-9-6-3)48-53(58)55-51(49-56)52(57)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,29-30,35,38,50-52,56-57H,4-6,8,11,13-14,17,20,22-23,26,28,31-34,36-37,39-49H2,1-3H3,(H,55,58)/b10-7-,12-9+,18-15+,19-16-,25-24-,29-27-,30-21-,38-35- |
| InChIKey |
IATKHDKTMLMDKR-XEXDPPRSNA-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(CCCCC\C=C/C=C/C=C/CC)OC(=O)CCC\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 |
