| SpectraBase Spectrum ID |
AoAp3LpjY2z |
| Name |
HexCer 55:4;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1294.102499927 u |
| Formula |
C81H147NO10 |
| InChI |
InChI=1S/C81H147NO10/c1-3-5-7-9-11-13-15-16-17-39-43-46-49-53-57-61-65-69-77(86)90-70-66-62-58-54-50-47-44-41-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-40-42-45-48-52-56-60-64-68-76(85)82-73(72-91-81-80(89)79(88)78(87)75(71-83)92-81)74(84)67-63-59-55-51-14-12-10-8-6-4-2/h11,13-14,16-18,20,24,26,51,63,67,73-75,78-81,83-84,87-89H,3-10,12,15,19,21-23,25,27-50,52-62,64-66,68-72H2,1-2H3,(H,82,85)/b13-11-,17-16-,20-18-,26-24-,51-14+,67-63+ |
| InChIKey |
ILLFDLOOCFMLQC-WTCJIRHFNA-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 |
CCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
