| SpectraBase Spectrum ID |
4y0BbqP0IGC |
| Name |
HexCer 13:2;2O/3:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
445.267567212 u |
| Formula |
C22H39NO8 |
| InChI |
InChI=1S/C22H39NO8/c1-3-5-6-7-8-9-10-11-12-16(25)15(23-18(26)4-2)14-30-22-21(29)20(28)19(27)17(13-24)31-22/h7-8,11-12,15-17,19-22,24-25,27-29H,3-6,9-10,13-14H2,1-2H3,(H,23,26)/b8-7+,12-11+ |
| InChIKey |
XRTDQBZRDSEIAZ-NJHWEWLZNA-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-H]- |
| SMILES |
CCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
