| SpectraBase Spectrum ID |
nwQohk06og |
| Name |
HexCer 39:5;3O(FA 17:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1029.820798768 u |
| Formula |
C62H111NO10 |
| InChI |
InChI=1S/C62H111NO10/c1-3-5-7-9-11-13-15-16-27-30-34-38-42-46-50-58(67)71-51-47-43-39-35-31-28-25-23-21-19-17-18-20-22-24-26-29-33-37-41-45-49-57(66)63-54(53-72-62-61(70)60(69)59(68)56(52-64)73-62)55(65)48-44-40-36-32-14-12-10-8-6-4-2/h6,8,14,28,31-32,39,43-44,48,54-56,59-62,64-65,68-70H,3-5,7,9-13,15-27,29-30,33-38,40-42,45-47,49-53H2,1-2H3,(H,63,66)/b8-6+,31-28-,32-14+,43-39-,48-44+ |
| InChIKey |
MPTOAGBRYJDIES-DDJQDCJKNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
