| SpectraBase Spectrum ID |
3mVJoReKdCC |
| Name |
Cer 14:1;2O/42:2;O(FA 20:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1152.112276768 u |
| Formula |
C76H145NO5 |
| InChI |
InChI=1S/C76H145NO5/c1-3-5-7-9-11-13-14-15-16-40-44-47-50-54-58-62-66-70-76(81)82-71-67-63-59-55-51-48-45-42-39-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-38-41-43-46-49-53-57-61-65-69-75(80)77-73(72-78)74(79)68-64-60-56-52-12-10-8-6-4-2/h17-18,21,23,64,68,73-74,78-79H,3-16,19-20,22,24-63,65-67,69-72H2,1-2H3,(H,77,80)/b18-17-,23-21-,68-64+ |
| InChIKey |
UXEXVFIAPWYQDW-LUTHGCQANA-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 |
CCCCCCCCCCCCCCCCCCCC(=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 |
