| SpectraBase Spectrum ID |
Du9piyABbpK |
| Name |
Cer 30:1;2O/42:2;O(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1358.315727605 u |
| Formula |
C91H171NO5 |
| InChI |
InChI=1S/C91H171NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-40-43-46-49-52-55-59-63-67-71-75-79-83-89(94)88(87-93)92-90(95)84-80-76-72-68-64-60-56-53-50-47-44-41-38-36-34-32-30-28-26-25-27-29-31-33-35-37-39-42-45-48-51-54-58-62-66-70-74-78-82-86-97-91(96)85-81-77-73-69-65-61-57-20-18-16-14-12-10-8-6-4-2/h14,16,20,25-26,29,31,57,79,83,88-89,93-94H,3-13,15,17-19,21-24,27-28,30,32-56,58-78,80-82,84-87H2,1-2H3,(H,92,95)/b16-14-,26-25-,31-29-,57-20-,83-79+ |
| InChIKey |
ZMUFCNSYRGWWTL-UQIXZNFFNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
