| SpectraBase Spectrum ID |
4vKDDN7lxIR |
| Name |
Cer 18:1;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 |
553.470624128 u |
| Formula |
C33H63NO5 |
| InChI |
InChI=1S/C33H63NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(36)32(38)29(28-35)34-33(39)31(37)27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,18,20,29-32,35-38H,3-11,13,15-17,19,21-28H2,1-2H3,(H,34,39)/b14-12-,20-18+ |
| InChIKey |
PNAOTEKCRWOYCH-OVNGWAEGNA-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 |
CCCCCCCCC\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 |
