| SpectraBase Spectrum ID |
GRJ60WhenaZ |
| Name |
Cer 22:1;2O/12:1;O(FA 19:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.767975351 u |
| Formula |
C53H101NO5 |
| InChI |
InChI=1S/C53H101NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-29-33-37-41-45-51(56)50(49-55)54-52(57)46-42-38-34-30-28-32-36-40-44-48-59-53(58)47-43-39-35-31-27-25-23-20-18-16-14-12-10-8-6-4-2/h30,34,41,45,50-51,55-56H,3-29,31-33,35-40,42-44,46-49H2,1-2H3,(H,54,57)/b34-30-,45-41+ |
| InChIKey |
IMSSZAWFAUFOGZ-CTUGZKFUNA-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 |
CCCCCCCCCCCCCCCCCCC(=O)OCCCCCC\C=C/CCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
