| SpectraBase Spectrum ID |
81vQzpreH1e |
| Name |
Cer 22:1;2O/20:1;O(FA 22:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.940126060 u |
| Formula |
C64H123NO5 |
| InChI |
InChI=1S/C64H123NO5/c1-3-5-7-9-11-13-15-17-19-21-22-26-30-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-35-31-27-23-25-29-33-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-36-32-28-24-20-18-16-14-12-10-8-6-4-2/h23,27,52,56,61-62,66-67H,3-22,24-26,28-51,53-55,57-60H2,1-2H3,(H,65,68)/b27-23-,56-52+ |
| InChIKey |
UCJJAABSIKJXGJ-ZBUXBBCANA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
