| SpectraBase Spectrum ID |
8BKS2YWG4OO |
| Name |
Cer 22:1;2O/30:2;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 |
1078.002726317 u |
| Formula |
C71H131NO5 |
| InChI |
InChI=1S/C71H131NO5/c1-3-5-7-9-11-13-15-17-19-32-35-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-36-33-30-28-26-24-22-21-23-25-27-29-31-34-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-37-20-18-16-14-12-10-8-6-4-2/h14,16,20-22,25,27,37,59,63,68-69,73-74H,3-13,15,17-19,23-24,26,28-36,38-58,60-62,64-67H2,1-2H3,(H,72,75)/b16-14-,22-21-,27-25-,37-20-,63-59+ |
| InChIKey |
AOIAOGRUJROLGY-BOWHBNBZNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
