| SpectraBase Spectrum ID |
4ZaXQBlEaMj |
| Name |
Cer 36:2;3O/42:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1180.143576897 u |
| Formula |
C78H149NO5 |
| InChI |
InChI=1S/C78H149NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-76(82)78(84)79-74(73-80)77(83)75(81)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38-39,55,57,63,65,74-77,80-83H,3-34,37,40-54,56,58-62,64,66-73H2,1-2H3,(H,79,84)/b36-35-,39-38-,57-55+,65-63+ |
| InChIKey |
VDWZZQVHFOUOGG-MNPDTWSGNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
