| SpectraBase Spectrum ID |
2JtabKnFoks |
| Name |
HexCer 16:3;2O/13:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
639.434632539 u |
| Formula |
C35H61NO9 |
| InChI |
InChI=1S/C35H61NO9/c1-3-5-7-9-11-13-14-16-17-19-21-23-28(38)27(26-44-35-33(42)32(41)31(40)30(25-37)45-35)36-34(43)29(39)24-22-20-18-15-12-10-8-6-4-2/h7,9-10,12,14,16,21,23,27-33,35,37-42H,3-6,8,11,13,15,17-20,22,24-26H2,1-2H3,(H,36,43)/b9-7+,12-10-,16-14+,23-21+ |
| InChIKey |
JLLSANSQJRQXAS-MMPSETMVNA-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 |
CCCC\C=C/CCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)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 |
