| SpectraBase Spectrum ID |
DUM8fQLkwIJ |
| Name |
HexCer 26:3;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.658818822 u |
| Formula |
C50H89NO8 |
| InChI |
InChI=1S/C50H89NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(53)43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)51-46(54)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,23-25,29,31,37,39,43-45,47-50,52-53,55-57H,3-11,13,15-17,19-22,26-28,30,32-36,38,40-42H2,1-2H3,(H,51,54)/b14-12-,24-23+,25-18-,31-29+,39-37+ |
| InChIKey |
FKEAMCBNSYCARC-UUSCUSNQNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
