| SpectraBase Spectrum ID |
8FDXnAS5huR |
| Name |
HexCer 8:1;2O/22:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
637.455367985 u |
| Formula |
C36H63NO8 |
| InChI |
InChI=1S/C36H63NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-32(40)37-29(30(39)25-23-6-4-2)28-44-36-35(43)34(42)33(41)31(27-38)45-36/h9-10,12-13,15-16,23,25,29-31,33-36,38-39,41-43H,3-8,11,14,17-22,24,26-28H2,1-2H3,(H,37,40)/b10-9-,13-12-,16-15-,25-23+ |
| InChIKey |
XRDOZTYRBJXSBP-RRIDSTEZNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
