| SpectraBase Spectrum ID |
3WsWgHiuvIB |
| Name |
Cer 29:1;3O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
731.679160346 u |
| Formula |
C47H89NO4 |
| InChI |
InChI=1S/C47H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(50)47(52)44(43-49)48-46(51)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,16,18,33,35,44-45,47,49-50,52H,3-11,13,15,17,19-32,34,36-43H2,1-2H3,(H,48,51)/b14-12-,18-16-,35-33+ |
| InChIKey |
FYIYQOVLIMGNQC-JMIRWDMONA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)CCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
