| SpectraBase Spectrum ID |
AystIQ07vBv |
| Name |
Cer 20:0;2O/22:4;(3OH)(FA 16:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
891.767975351 u |
| Formula |
C58H101NO5 |
| InChI |
InChI=1S/C58H101NO5/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-54(64-58(63)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21,24-25,27,30,32,37,40,54-56,60-61H,4-8,10-11,13-14,17,20,22-23,26,28-29,31,33-36,38-39,41-53H2,1-3H3,(H,59,62)/b12-9+,18-15+,19-16-,24-21-,27-25-,32-30-,40-37- |
| InChIKey |
WHFGQBHCKJYAEL-TZFKFFBFNA-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 |
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
