| SpectraBase Spectrum ID |
Bu2XDCu4DEN |
| Name |
HexCer 39:5;3O(FA 22:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1097.883399026 u |
| Formula |
C67H119NO10 |
| InChI |
InChI=1S/C67H119NO10/c1-3-5-7-9-11-13-15-16-17-18-22-26-29-32-35-39-43-47-51-55-63(72)76-56-52-48-44-40-36-33-30-27-24-21-19-20-23-25-28-31-34-38-42-46-50-54-62(71)68-59(58-77-67-66(75)65(74)64(73)61(57-69)78-67)60(70)53-49-45-41-37-14-12-10-8-6-4-2/h6,8,14,16-17,33,36-37,44,48-49,53,59-61,64-67,69-70,73-75H,3-5,7,9-13,15,18-32,34-35,38-43,45-47,50-52,54-58H2,1-2H3,(H,68,71)/b8-6+,17-16-,36-33-,37-14+,48-44-,53-49+ |
| InChIKey |
AGWBMFQEIPYXGE-PCQIXCHBNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=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 |
