| SpectraBase Spectrum ID |
12lOEqOcV1x |
| Name |
Cer 16:1;3O/20:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
577.507009637 u |
| Formula |
C36H67NO4 |
| InChI |
InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,22,24,33-34,36,38-39,41H,3-10,12,14-15,18-21,23,25-32H2,1-2H3,(H,37,40)/b13-11-,17-16-,24-22+ |
| InChIKey |
FXQYGWSZWRVDAS-NMEFWIHCNA-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 |
CCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
