| SpectraBase Spectrum ID |
3oV3wkpInh2 |
| Name |
Cer 14:1;2O/42:2;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1164.112276768 u |
| Formula |
C77H145NO5 |
| InChI |
InChI=1S/C77H145NO5/c1-3-5-7-9-11-13-14-15-16-17-42-45-48-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-49-46-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-41-44-47-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-12-10-8-6-4-2/h16-19,22,24,65,69,74-75,79-80H,3-15,20-21,23,25-64,66-68,70-73H2,1-2H3,(H,78,81)/b17-16-,19-18-,24-22-,69-65+ |
| InChIKey |
MYWGTNOPKXPSRX-TXRPXDEJNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
