| SpectraBase Spectrum ID |
4E3KzYXPq0N |
| Name |
Cer 14:1;2O/33:0;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1039.987076253 u |
| Formula |
C68H129NO5 |
| InChI |
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-14-15-16-17-33-36-39-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-40-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-38-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-12-10-8-6-4-2/h13-14,16-17,56,60,65-66,70-71H,3-12,15,18-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-13-,17-16-,60-56+ |
| InChIKey |
RKBYRKHFULBATC-MYLLMREMNA-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-H]- |
| SMILES |
CCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
