| SpectraBase Spectrum ID |
F3K11JqBn4z |
| Name |
HexCer 13:2;2O/28:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
791.627518693 u |
| Formula |
C47H85NO8 |
| InChI |
InChI=1S/C47H85NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-43(51)48-40(41(50)36-34-32-30-12-10-8-6-4-2)39-55-47-46(54)45(53)44(52)42(38-49)56-47/h10,12,14-15,17-18,34,36,40-42,44-47,49-50,52-54H,3-9,11,13,16,19-33,35,37-39H2,1-2H3,(H,48,51)/b12-10+,15-14-,18-17-,36-34+ |
| InChIKey |
CREUVSWOXZMMRB-RWXYJASINA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
