| SpectraBase Spectrum ID |
3CtU3Tr0WyE |
| Name |
Cer 31:1;3O/15:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
735.674074965 u |
| Formula |
C46H89NO5 |
| InChI |
InChI=1S/C46H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(49)45(51)42(41-48)47-46(52)44(50)40-38-36-34-32-29-14-12-10-8-6-4-2/h12,14,31,33,42-45,48-51H,3-11,13,15-30,32,34-41H2,1-2H3,(H,47,52)/b14-12-,33-31+ |
| InChIKey |
ZENDRXADRZQUSX-MBEOIZTFNA-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 |
CCCCCCCCCCCCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
