| SpectraBase Spectrum ID |
L77mR5OfGhX |
| Name |
Cer 16:3;2O/13:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
461.386894503 u |
| Formula |
C29H51NO3 |
| InChI |
InChI=1S/C29H51NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-28(32)27(26-31)30-29(33)25-23-21-19-17-14-12-10-8-6-4-2/h7-10,15-16,22,24,27-28,31-32H,3-6,11-14,17-21,23,25-26H2,1-2H3,(H,30,33)/b9-7+,10-8-,16-15+,24-22+ |
| InChIKey |
ZMVGXAAEKWQGGX-BOWRLQJTNA-N |
| Ion Polarity |
P |
| 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 |
CCC\C=C/CCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
