| SpectraBase Spectrum ID |
89SqS0gLjOD |
| Name |
Cer 36:0;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.861875738 u |
| Formula |
C58H113NO5 |
| InChI |
InChI=1S/C58H113NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-47-49-51-55(61)57(63)54(53-60)59-58(64)56(62)52-50-48-46-44-42-40-38-35-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,54-57,60-63H,3-11,13,15,17,19-53H2,1-2H3,(H,59,64)/b14-12-,18-16- |
| InChIKey |
UDXMSDBGDPEDTQ-LLNQCXAONA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
